source: Tutorials/LabData/Laboratory X.htm @ 3552

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413  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
414  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
415  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
416  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
417  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
418  <w:LsdException Locked="false" Priority="34" QFormat="true"
419   Name="List Paragraph"/>
420  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
421  <w:LsdException Locked="false" Priority="30" QFormat="true"
422   Name="Intense Quote"/>
423  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
424  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
425  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
426  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
427  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
428  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
429  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
430  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
431  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
432  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
433  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
434  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
435  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
436  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
437  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
438  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
439  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
440  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
441  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
442  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
443  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
444  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
445  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
446  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
447  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
448  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
449  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
450  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
451  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
452  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
453  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
454  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
455  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
456  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
457  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
458  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
459  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
460  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
461  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
462  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
463  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
464  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
465  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
466  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
467  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
468  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
469  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
470  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
471  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
472  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
473  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
474  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
475  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
476  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
477  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
478  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
479  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
480  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
481  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
482  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
483  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
484  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
485  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
486  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
487  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
488  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
489  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
490  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
491  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
492  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
493  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
494  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
495  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
496  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
497  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
498  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
499  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
500  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
501  <w:LsdException Locked="false" Priority="19" QFormat="true"
502   Name="Subtle Emphasis"/>
503  <w:LsdException Locked="false" Priority="21" QFormat="true"
504   Name="Intense Emphasis"/>
505  <w:LsdException Locked="false" Priority="31" QFormat="true"
506   Name="Subtle Reference"/>
507  <w:LsdException Locked="false" Priority="32" QFormat="true"
508   Name="Intense Reference"/>
509  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
510  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
511   UnhideWhenUsed="true" Name="Bibliography"/>
512  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
513   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
514  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
515  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
516  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
517  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
518  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
519  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
520  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
521  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
522  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
523  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
524  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
525  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
526  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
527  <w:LsdException Locked="false" Priority="46"
528   Name="Grid Table 1 Light Accent 1"/>
529  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
530  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
531  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
532  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
533  <w:LsdException Locked="false" Priority="51"
534   Name="Grid Table 6 Colorful Accent 1"/>
535  <w:LsdException Locked="false" Priority="52"
536   Name="Grid Table 7 Colorful Accent 1"/>
537  <w:LsdException Locked="false" Priority="46"
538   Name="Grid Table 1 Light Accent 2"/>
539  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
540  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
541  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
542  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
543  <w:LsdException Locked="false" Priority="51"
544   Name="Grid Table 6 Colorful Accent 2"/>
545  <w:LsdException Locked="false" Priority="52"
546   Name="Grid Table 7 Colorful Accent 2"/>
547  <w:LsdException Locked="false" Priority="46"
548   Name="Grid Table 1 Light Accent 3"/>
549  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
550  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
551  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
552  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
553  <w:LsdException Locked="false" Priority="51"
554   Name="Grid Table 6 Colorful Accent 3"/>
555  <w:LsdException Locked="false" Priority="52"
556   Name="Grid Table 7 Colorful Accent 3"/>
557  <w:LsdException Locked="false" Priority="46"
558   Name="Grid Table 1 Light Accent 4"/>
559  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
560  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
561  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
562  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
563  <w:LsdException Locked="false" Priority="51"
564   Name="Grid Table 6 Colorful Accent 4"/>
565  <w:LsdException Locked="false" Priority="52"
566   Name="Grid Table 7 Colorful Accent 4"/>
567  <w:LsdException Locked="false" Priority="46"
568   Name="Grid Table 1 Light Accent 5"/>
569  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
570  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
571  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
572  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
573  <w:LsdException Locked="false" Priority="51"
574   Name="Grid Table 6 Colorful Accent 5"/>
575  <w:LsdException Locked="false" Priority="52"
576   Name="Grid Table 7 Colorful Accent 5"/>
577  <w:LsdException Locked="false" Priority="46"
578   Name="Grid Table 1 Light Accent 6"/>
579  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
580  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
581  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
582  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
583  <w:LsdException Locked="false" Priority="51"
584   Name="Grid Table 6 Colorful Accent 6"/>
585  <w:LsdException Locked="false" Priority="52"
586   Name="Grid Table 7 Colorful Accent 6"/>
587  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
588  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
589  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
590  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
591  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
592  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
593  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
594  <w:LsdException Locked="false" Priority="46"
595   Name="List Table 1 Light Accent 1"/>
596  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
597  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
598  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
599  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
600  <w:LsdException Locked="false" Priority="51"
601   Name="List Table 6 Colorful Accent 1"/>
602  <w:LsdException Locked="false" Priority="52"
603   Name="List Table 7 Colorful Accent 1"/>
604  <w:LsdException Locked="false" Priority="46"
605   Name="List Table 1 Light Accent 2"/>
606  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
607  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
608  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
609  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
610  <w:LsdException Locked="false" Priority="51"
611   Name="List Table 6 Colorful Accent 2"/>
612  <w:LsdException Locked="false" Priority="52"
613   Name="List Table 7 Colorful Accent 2"/>
614  <w:LsdException Locked="false" Priority="46"
615   Name="List Table 1 Light Accent 3"/>
616  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
617  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
618  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
619  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
620  <w:LsdException Locked="false" Priority="51"
621   Name="List Table 6 Colorful Accent 3"/>
622  <w:LsdException Locked="false" Priority="52"
623   Name="List Table 7 Colorful Accent 3"/>
624  <w:LsdException Locked="false" Priority="46"
625   Name="List Table 1 Light Accent 4"/>
626  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
627  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
628  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
629  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
630  <w:LsdException Locked="false" Priority="51"
631   Name="List Table 6 Colorful Accent 4"/>
632  <w:LsdException Locked="false" Priority="52"
633   Name="List Table 7 Colorful Accent 4"/>
634  <w:LsdException Locked="false" Priority="46"
635   Name="List Table 1 Light Accent 5"/>
636  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
637  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
638  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
639  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
640  <w:LsdException Locked="false" Priority="51"
641   Name="List Table 6 Colorful Accent 5"/>
642  <w:LsdException Locked="false" Priority="52"
643   Name="List Table 7 Colorful Accent 5"/>
644  <w:LsdException Locked="false" Priority="46"
645   Name="List Table 1 Light Accent 6"/>
646  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
647  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
648  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
649  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
650  <w:LsdException Locked="false" Priority="51"
651   Name="List Table 6 Colorful Accent 6"/>
652  <w:LsdException Locked="false" Priority="52"
653   Name="List Table 7 Colorful Accent 6"/>
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785a:link, span.MsoHyperlink
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-noshow:yes;
957        mso-style-priority:9;
958        mso-style-unhide:no;
959        mso-style-locked:yes;
960        mso-style-link:"Heading 2";
961        mso-ansi-font-size:18.0pt;
962        mso-bidi-font-size:18.0pt;
963        font-family:"Times New Roman",serif;
964        mso-ascii-font-family:"Times New Roman";
965        mso-fareast-font-family:"Times New Roman";
966        mso-fareast-theme-font:minor-fareast;
967        mso-hansi-font-family:"Times New Roman";
968        mso-bidi-font-family:"Times New Roman";
969        font-weight:bold;}
970span.Heading3Char
971        {mso-style-name:"Heading 3 Char";
972        mso-style-noshow:yes;
973        mso-style-priority:9;
974        mso-style-unhide:no;
975        mso-style-locked:yes;
976        mso-style-link:"Heading 3";
977        mso-ansi-font-size:13.5pt;
978        mso-bidi-font-size:13.5pt;
979        font-family:"Times New Roman",serif;
980        mso-ascii-font-family:"Times New Roman";
981        mso-fareast-font-family:"Times New Roman";
982        mso-fareast-theme-font:minor-fareast;
983        mso-hansi-font-family:"Times New Roman";
984        mso-bidi-font-family:"Times New Roman";
985        font-weight:bold;}
986span.Heading4Char
987        {mso-style-name:"Heading 4 Char";
988        mso-style-noshow:yes;
989        mso-style-priority:9;
990        mso-style-unhide:no;
991        mso-style-locked:yes;
992        mso-style-link:"Heading 4";
993        mso-ansi-font-size:13.0pt;
994        mso-bidi-font-size:13.0pt;
995        font-family:"Cambria",serif;
996        mso-ascii-font-family:Cambria;
997        mso-ascii-theme-font:major-latin;
998        mso-fareast-font-family:"Times New Roman";
999        mso-fareast-theme-font:major-fareast;
1000        mso-hansi-font-family:Cambria;
1001        mso-hansi-theme-font:major-latin;
1002        mso-bidi-font-family:"Times New Roman";
1003        mso-bidi-theme-font:major-bidi;
1004        color:#4F81BD;
1005        mso-themecolor:accent1;
1006        font-weight:bold;
1007        font-style:italic;}
1008span.Heading5Char
1009        {mso-style-name:"Heading 5 Char";
1010        mso-style-noshow:yes;
1011        mso-style-priority:9;
1012        mso-style-unhide:no;
1013        mso-style-locked:yes;
1014        mso-style-link:"Heading 5";
1015        mso-ansi-font-size:12.0pt;
1016        mso-bidi-font-size:12.0pt;
1017        font-family:"Times New Roman",serif;
1018        mso-ascii-font-family:"Times New Roman";
1019        mso-fareast-font-family:"Times New Roman";
1020        mso-fareast-theme-font:minor-fareast;
1021        mso-hansi-font-family:"Times New Roman";
1022        mso-bidi-font-family:"Times New Roman";
1023        color:#4F4FFF;
1024        font-weight:bold;}
1025span.HTMLPreformattedChar
1026        {mso-style-name:"HTML Preformatted Char";
1027        mso-style-noshow:yes;
1028        mso-style-priority:99;
1029        mso-style-unhide:no;
1030        mso-style-locked:yes;
1031        mso-style-link:"HTML Preformatted";
1032        font-family:"Courier New";
1033        mso-ascii-font-family:"Courier New";
1034        mso-fareast-font-family:"Times New Roman";
1035        mso-hansi-font-family:"Courier New";
1036        mso-bidi-font-family:"Courier New";}
1037p.msonormal0, li.msonormal0, div.msonormal0
1038        {mso-style-name:msonormal;
1039        mso-style-noshow:yes;
1040        mso-style-priority:99;
1041        mso-style-unhide:no;
1042        mso-margin-top-alt:auto;
1043        margin-right:0in;
1044        mso-margin-bottom-alt:auto;
1045        margin-left:0in;
1046        mso-pagination:widow-orphan;
1047        font-size:12.0pt;
1048        font-family:"Times New Roman",serif;
1049        mso-fareast-font-family:"Times New Roman";
1050        mso-fareast-theme-font:minor-fareast;}
1051span.DocumentMapChar
1052        {mso-style-name:"Document Map Char";
1053        mso-style-noshow:yes;
1054        mso-style-priority:99;
1055        mso-style-unhide:no;
1056        mso-style-locked:yes;
1057        mso-style-link:"Document Map";
1058        mso-ansi-font-size:8.0pt;
1059        mso-bidi-font-size:8.0pt;
1060        font-family:"Tahoma",sans-serif;
1061        mso-ascii-font-family:Tahoma;
1062        mso-fareast-font-family:"Times New Roman";
1063        mso-fareast-theme-font:minor-fareast;
1064        mso-hansi-font-family:Tahoma;
1065        mso-bidi-font-family:Tahoma;}
1066span.BalloonTextChar
1067        {mso-style-name:"Balloon Text Char";
1068        mso-style-noshow:yes;
1069        mso-style-priority:99;
1070        mso-style-unhide:no;
1071        mso-style-locked:yes;
1072        mso-style-link:"Balloon Text";
1073        mso-ansi-font-size:8.0pt;
1074        mso-bidi-font-size:8.0pt;
1075        font-family:"Tahoma",sans-serif;
1076        mso-ascii-font-family:Tahoma;
1077        mso-fareast-font-family:"Times New Roman";
1078        mso-fareast-theme-font:minor-fareast;
1079        mso-hansi-font-family:Tahoma;
1080        mso-bidi-font-family:Tahoma;}
1081span.SpellE
1082        {mso-style-name:"";
1083        mso-spl-e:yes;}
1084span.GramE
1085        {mso-style-name:"";
1086        mso-gram-e:yes;}
1087.MsoChpDefault
1088        {mso-style-type:export-only;
1089        mso-default-props:yes;
1090        font-size:10.0pt;
1091        mso-ansi-font-size:10.0pt;
1092        mso-bidi-font-size:10.0pt;
1093        font-family:"Calibri",sans-serif;
1094        mso-ascii-font-family:Calibri;
1095        mso-ascii-theme-font:minor-latin;
1096        mso-fareast-font-family:Calibri;
1097        mso-fareast-theme-font:minor-latin;
1098        mso-hansi-font-family:Calibri;
1099        mso-hansi-theme-font:minor-latin;
1100        mso-bidi-font-family:"Times New Roman";
1101        mso-bidi-theme-font:minor-bidi;}
1102@page WordSection1
1103        {size:8.5in 11.0in;
1104        margin:1.0in 1.0in 1.0in 1.0in;
1105        mso-header-margin:.5in;
1106        mso-footer-margin:.5in;
1107        mso-paper-source:0;}
1108div.WordSection1
1109        {page:WordSection1;}
1110 /* List Definitions */
1111 @list l0
1112        {mso-list-id:72943423;
1113        mso-list-type:hybrid;
1114        mso-list-template-ids:596828552 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1115@list l0:level1
1116        {mso-level-tab-stop:none;
1117        mso-level-number-position:left;
1118        text-indent:-.25in;}
1119@list l0:level2
1120        {mso-level-number-format:alpha-lower;
1121        mso-level-tab-stop:none;
1122        mso-level-number-position:left;
1123        text-indent:-.25in;}
1124@list l0:level3
1125        {mso-level-number-format:roman-lower;
1126        mso-level-tab-stop:none;
1127        mso-level-number-position:right;
1128        text-indent:-9.0pt;}
1129@list l0:level4
1130        {mso-level-tab-stop:none;
1131        mso-level-number-position:left;
1132        text-indent:-.25in;}
1133@list l0:level5
1134        {mso-level-number-format:alpha-lower;
1135        mso-level-tab-stop:none;
1136        mso-level-number-position:left;
1137        text-indent:-.25in;}
1138@list l0:level6
1139        {mso-level-number-format:roman-lower;
1140        mso-level-tab-stop:none;
1141        mso-level-number-position:right;
1142        text-indent:-9.0pt;}
1143@list l0:level7
1144        {mso-level-tab-stop:none;
1145        mso-level-number-position:left;
1146        text-indent:-.25in;}
1147@list l0:level8
1148        {mso-level-number-format:alpha-lower;
1149        mso-level-tab-stop:none;
1150        mso-level-number-position:left;
1151        text-indent:-.25in;}
1152@list l0:level9
1153        {mso-level-number-format:roman-lower;
1154        mso-level-tab-stop:none;
1155        mso-level-number-position:right;
1156        text-indent:-9.0pt;}
1157@list l1
1158        {mso-list-id:224948912;
1159        mso-list-type:hybrid;
1160        mso-list-template-ids:1354009666 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1161@list l1:level1
1162        {mso-level-tab-stop:none;
1163        mso-level-number-position:left;
1164        text-indent:-.25in;}
1165@list l1:level2
1166        {mso-level-number-format:alpha-lower;
1167        mso-level-tab-stop:none;
1168        mso-level-number-position:left;
1169        text-indent:-.25in;}
1170@list l1:level3
1171        {mso-level-number-format:roman-lower;
1172        mso-level-tab-stop:none;
1173        mso-level-number-position:right;
1174        text-indent:-9.0pt;}
1175@list l1:level4
1176        {mso-level-tab-stop:none;
1177        mso-level-number-position:left;
1178        text-indent:-.25in;}
1179@list l1:level5
1180        {mso-level-number-format:alpha-lower;
1181        mso-level-tab-stop:none;
1182        mso-level-number-position:left;
1183        text-indent:-.25in;}
1184@list l1:level6
1185        {mso-level-number-format:roman-lower;
1186        mso-level-tab-stop:none;
1187        mso-level-number-position:right;
1188        text-indent:-9.0pt;}
1189@list l1:level7
1190        {mso-level-tab-stop:none;
1191        mso-level-number-position:left;
1192        text-indent:-.25in;}
1193@list l1:level8
1194        {mso-level-number-format:alpha-lower;
1195        mso-level-tab-stop:none;
1196        mso-level-number-position:left;
1197        text-indent:-.25in;}
1198@list l1:level9
1199        {mso-level-number-format:roman-lower;
1200        mso-level-tab-stop:none;
1201        mso-level-number-position:right;
1202        text-indent:-9.0pt;}
1203@list l2
1204        {mso-list-id:608973138;
1205        mso-list-type:hybrid;
1206        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1207@list l2:level1
1208        {mso-level-tab-stop:none;
1209        mso-level-number-position:left;
1210        text-indent:-.25in;}
1211@list l2:level2
1212        {mso-level-number-format:alpha-lower;
1213        mso-level-tab-stop:none;
1214        mso-level-number-position:left;
1215        text-indent:-.25in;}
1216@list l2:level3
1217        {mso-level-number-format:roman-lower;
1218        mso-level-tab-stop:none;
1219        mso-level-number-position:right;
1220        text-indent:-9.0pt;}
1221@list l2:level4
1222        {mso-level-tab-stop:none;
1223        mso-level-number-position:left;
1224        text-indent:-.25in;}
1225@list l2:level5
1226        {mso-level-number-format:alpha-lower;
1227        mso-level-tab-stop:none;
1228        mso-level-number-position:left;
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1305
1306<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1307
1308<div class=WordSection1>
1309
1310<h1><strong><span style='mso-bidi-font-weight:normal'>Laboratory X-ray Powder
1311Data - <span class=SpellE>Fluroapatite</span></span><o:p></o:p></strong></h1>
1312
1313<P><B>A video version of this tutorial is available at
1314<A href="https://anl.box.com/v/LaboratoryX" target="_blank">
1315https://anl.box.com/v/LaboratoryX</A></B></P>
1316
1317<p class=MsoNormal>In this tutorial you will refine the structure of <span
1318class=SpellE>fluoroapatite</span>, <span class=GramE>Ca<sub>5</sub>F(</span>PO<sub>4</sub>)<sub>3</sub>,
1319using constant wavelength laboratory X-ray powder diffraction data. At the
1320completion of the refinement you will then prepare a drawing of the <span
1321class=SpellE>fluoroapatite</span> structure. The structure is hexagonal with
1322four different kinds of atoms spread over seven different sites. The data was
1323taken on a conventional Bragg-Brentano powder diffractometer using <span
1324class=SpellE>CuK</span><sub><span style='font-family:Symbol'>a</span></sub>
1325radiation.</p>
1326
1327<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1328
1329<p class=MsoNormal>We suggest that you do the <b style='mso-bidi-font-weight:
1330normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1331minor-latin;mso-hansi-theme-font:minor-latin'>Neutron CW Powder Data</span></b>
1332exercise first before doing this one. Some things are covered there in more
1333detail that we will not cover here.</p>
1334
1335<h2>Step 1: read in the data file</h2>
1336
1337<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1338style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1339style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1340the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1341mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1342minor-latin'>Import/Import Powder Data/from GSAS powder data file</span></b>
1343menu item to read the data file into GSAS-II. This read option is set to read
1344any of the powder data formats (except neutron TOF time map files) defined for
1345GSAS (angles in <span class=SpellE>centidegrees</span>). The <span
1346class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1347"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1348minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format
1349(angles in degrees) used by <span class=SpellE>Topas</span>, etc. can also be
1350read via the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1351"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1352minor-latin;mso-bidi-theme-font:minor-latin'>Import/Import Powder Data</span></b>
1353menus.<span style='mso-spacerun:yes'>  </span>Change the file directory to <span
1354class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1355"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1356minor-latin;mso-bidi-theme-font:minor-latin'>LabData</span></b></span><b
1357style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1358mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1359minor-latin'>/data</span></b><span style='font-family:"Calibri",sans-serif;
1360mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1361minor-latin'> to find the file; you will need to change the file type to <b
1362style='mso-bidi-font-weight:normal'>any file (*.*)</b> to find the desired
1363file.</span></p>
1364
1365<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1366style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1367style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1368the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1369mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1370minor-latin'>FAP.XRA</span></b><span style='font-family:"Calibri",sans-serif;
1371mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1372minor-latin'> data</span> file in the first dialog and press <b
1373style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1374mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1375minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1376class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1377"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1378minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1379style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1380mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1381minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1382style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1383mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1384minor-latin'>Yes</span></b></span> button to proceed.</p>
1385
1386<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1387style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1388style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1389the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1390mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1391minor-latin'>INST_XRY.PRM</span></b> instrument parameter file in the second
1392dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1393"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1394minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
1395
1396<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
1397style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1398mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1399tree</span></b> window will have several entries and the plot window will show
1400the powder pattern</p>
1401
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1427
1428<h2>Step 2: Create the phase</h2>
1429
1430<p class=MsoNormal>For this step we will take advantage of having an old GSAS
1431experiment file with all the parameters for <span class=SpellE>fluroapatite</span>
1432otherwise you’ll have to follow the steps used for the <a
1433href="../CWNeutron/Neutron%20CW%20Powder%20Data.htm">CW neutron example on garnet</a> with
1434the following information:</p>
1435
1436<p class=MsoNormal>Phase name = ‘<span class=SpellE>fap</span>’, Space group =
1437P 63/m, unit cell a = 9.372, c = 6.886</p>
1438
1439<p class=MsoNormal>Atom coordinates:</p>
1440
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1552  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1553  mso-add-space:auto;text-align:center'>0.25</p>
1554  </td>
1555 </tr>
1556 <tr style='mso-yfti-irow:4'>
1557  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1558  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1559  padding:0in 5.4pt 0in 5.4pt'>
1560  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1561  mso-add-space:auto;text-align:center'>F</p>
1562  </td>
1563  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1564  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1565  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1566  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1567  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1568  mso-add-space:auto;text-align:center'>0.0</p>
1569  </td>
1570  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1571  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1572  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1573  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1574  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1575  mso-add-space:auto;text-align:center'>0.0</p>
1576  </td>
1577  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1578  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1579  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1580  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1581  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1582  mso-add-space:auto;text-align:center'>0.25</p>
1583  </td>
1584 </tr>
1585 <tr style='mso-yfti-irow:5'>
1586  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1587  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1588  padding:0in 5.4pt 0in 5.4pt'>
1589  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1590  mso-add-space:auto;text-align:center'>O</p>
1591  </td>
1592  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1593  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1594  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1595  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1596  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1597  mso-add-space:auto;text-align:center'>0.325</p>
1598  </td>
1599  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1600  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1601  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1602  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1603  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1604  mso-add-space:auto;text-align:center'>0.485</p>
1605  </td>
1606  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1607  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1608  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1609  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1610  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1611  mso-add-space:auto;text-align:center'>0.25</p>
1612  </td>
1613 </tr>
1614 <tr style='mso-yfti-irow:6'>
1615  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1616  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1617  padding:0in 5.4pt 0in 5.4pt'>
1618  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1619  mso-add-space:auto;text-align:center'>O</p>
1620  </td>
1621  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1622  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1623  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1624  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1625  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1626  mso-add-space:auto;text-align:center'>0.591</p>
1627  </td>
1628  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1629  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1630  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1631  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1632  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1633  mso-add-space:auto;text-align:center'>0.469</p>
1634  </td>
1635  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1636  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1637  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1638  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1639  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1640  mso-add-space:auto;text-align:center'>0.25</p>
1641  </td>
1642 </tr>
1643 <tr style='mso-yfti-irow:7;mso-yfti-lastrow:yes'>
1644  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1645  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1646  padding:0in 5.4pt 0in 5.4pt'>
1647  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1648  mso-add-space:auto;text-align:center'>O</p>
1649  </td>
1650  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1651  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1652  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1653  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1654  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1655  mso-add-space:auto;text-align:center'>0.340</p>
1656  </td>
1657  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1658  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1659  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1660  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1661  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1662  mso-add-space:auto;text-align:center'>0.258</p>
1663  </td>
1664  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1665  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1666  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1667  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1668  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1669  mso-add-space:auto;text-align:center'>0.07</p>
1670  </td>
1671 </tr>
1672</table>
1673
1674<p class=MsoNormal>To import the <span class=SpellE>fluroapatite</span> phase
1675information from the file FAP.EXP use the <b style='mso-bidi-font-weight:normal'><span
1676style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1677mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import/Import
1678Phase </span></b>menu to see a pulldown menu. Select <b style='mso-bidi-font-weight:
1679normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1680minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>from
1681GSAS .EXP file. </span></b>The file selection dialog will still be set to the
1682directory the data was found; click on <b style='mso-bidi-font-weight:normal'><span
1683style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1684mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b>
1685and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1686mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1687minor-latin'>Open</span></b> to open it. You will see an <span class=GramE><b
1688style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1689mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is</span></b></span><b
1690style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1691mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> this the
1692file you want?</span></b> <span class=GramE>dialog</span>; press <b
1693style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1694mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>
1695to proceed. A small dialog box with a phase name of ‘<span class=SpellE><b
1696style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1697mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1698minor-latin'>fap</span></b></span>’ will appear. We didn’t change it so press <b
1699style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1700mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1701minor-latin'>OK</span></b> to accept it. Next an <b style='mso-bidi-font-weight:
1702normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1703minor-latin;mso-hansi-theme-font:minor-latin'>Add histogram(s)</span></b>
1704dialog will appear; select the <b style='mso-bidi-font-weight:normal'><span
1705style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1706mso-hansi-theme-font:minor-latin'>PWDR FAP.XRA</span></b> item and press <b
1707style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1708mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.</p>
1709
1710<h2>Step 3 First view of the general phase information</h2>
1711
1712<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1713style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1714mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1715tree</span></b> should now have a <b style='mso-bidi-font-weight:normal'><span
1716style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1717mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase</span></b>
1718entry of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1719style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1720mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap</span></b></span>;
1721the <span class=SpellE>fap</span> phase information will be shown</p>
1722
1723<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1724 id="Picture_x0020_22" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:468pt;
1725 height:300.75pt;visibility:visible;mso-wrap-style:square'>
1726 <v:imagedata src="Laboratory%20X_files/image022.png" o:title=""/>
1727</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401
1728src="Laboratory%20X_files/image002.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1729
1730<p class=MsoNormal>You can see that the number of each kind of atom gives 2
1731formula units per cell. The <b style='mso-bidi-font-weight:normal'><span
1732style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1733mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
1734tab will show the sample broadening information, etc. associated with the
1735powder data set we just loaded.</p>
1736
1737<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1738 id="Picture_x0020_3" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468pt;
1739 height:300.75pt;visibility:visible;mso-wrap-style:square'>
1740 <v:imagedata src="Laboratory%20X_files/image028.png" o:title=""/>
1741</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401
1742src="Laboratory%20X_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1743
1744<p class=MsoNormal>We will return to this window later when we consider the
1745effect of crystallite size and <span class=SpellE>mustrain</span> broadening.</p>
1746
1747<h2>Step 4: Adjust background parameterization</h2>
1748
1749<p class=MsoNormal>You may have noticed that the background in this powder
1750pattern rises significantly at low angles; there is also a less apparent rise
1751at the high angle end as well. The default background function doesn’t handle
1752this very well so find the <b style='mso-bidi-font-weight:normal'><span
1753style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1754mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
1755item under <b style='mso-bidi-font-weight:normal'><span style='font-family:
1756"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1757minor-latin;mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1</span></b> in
1758the <b style='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'>GSAS-II data tree</span></b> and press it. The <b
1761style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1762mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1763minor-latin'>Background</span></b> window will appear</p>
1764
1765<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1766 id="Picture_x0020_21" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:246.75pt;
1767 height:160.5pt;visibility:visible;mso-wrap-style:square'>
1768 <v:imagedata src="Laboratory%20X_files/image004.png" o:title=""/>
1769</v:shape><![endif]--><![if !vml]><img border=0 width=329 height=214
1770src="Laboratory%20X_files/image024.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
1771
1772<p class=MsoNormal>Change the background function to <b style='mso-bidi-font-weight:
1773normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1774minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>log
1775interpolate</span></b> and the number of coefficients to <b style='mso-bidi-font-weight:
1776normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1777minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>9.
1778</span></b>This will put background points at the two limits and at equal
1779spaces in <span class=GramE>log(</span>2<span style='font-family:Symbol'>Q</span>)
1780in between so there are more where the background is changing most rapidly. A
1781linear interpolation is then used to compute the background for all points in
1782the pattern during the Rietveld refinement.</p>
1783
1784<h2>Step 5 1<sup>st</sup> Rietveld refinement</h2>
1785
1786<p class=MsoNormal>You are now ready for the 1<sup>st</sup> Rietveld
1787refinement; the histogram scale (found in <b style='mso-bidi-font-weight:normal'><span
1788style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1789mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
1790Parameters</span></b>) and background will be refined. Press <b
1791style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1792mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1793minor-latin'>Calculate/Refine</span></b> in the <b style='mso-bidi-font-weight:
1794normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1795minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1796data tree</span></b> menu. You will be asked for a project file name, we used ‘<span
1797class=SpellE>f<b style='mso-bidi-font-weight:normal'><span style='font-family:
1798"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1799minor-latin;mso-bidi-theme-font:minor-latin'>ap</span></b></span>’ and made the
1800file <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1801style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1802mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap.gpx</span></b></span>.
1803The refinement proceeds and when complete (<span class=SpellE>Rwp</span>
1804~45.2%) a small dialog box will appear asking <b style='mso-bidi-font-weight:
1805normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1806minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Load
1807new result?</span></b> Press <b style='mso-bidi-font-weight:normal'><span
1808style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1809mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
1810the windows will be updated and a new plot is displayed.</p>
1811
1812<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1813 id="_x0000_i1040" type="#_x0000_t75" style='width:525pt;height:450pt;
1814 visibility:visible;mso-wrap-style:square'>
1815 <v:imagedata src="Laboratory%20X_files/image005.png" o:title=""/>
1816</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1817src="Laboratory%20X_files/image005.png" v:shapes="_x0000_i1040"><![endif]></span></p>
1818
1819<p class=MsoNormal>Expanding the plot shows that much of the difference is that
1820the calculated peaks are out of place. This is due to lattice parameters and
1821also that in this Bragg-Brentano experiment the sample position is offset from the
1822focusing circle. <b style='mso-bidi-font-weight:normal'>Important</b>: this is
1823the most likely reason for peaks displacement errors in laboratory data, not
1824the zero point. The lattice parameter flag is on the <b style='mso-bidi-font-weight:
1825normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1826minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
1827tab for the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1828"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1829minor-latin;mso-bidi-theme-font:minor-latin'>Phase</span></b> <span
1830class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1831"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1832minor-latin;mso-bidi-theme-font:minor-latin'>fap</span></b></span> and the
1833sample displacement is found on the <b style='mso-bidi-font-weight:normal'><span
1834style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1835mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample Parameters</span></b>
1836item under <b style='mso-bidi-font-weight:normal'><span style='font-family:
1837"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1838minor-latin;mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1 </span></b>in
1839the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1840mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1841minor-latin'>GSAS-II data tree</span></b>. Go to both places and set those
1842flags; make sure that the <b style='mso-bidi-font-weight:normal'><span
1843style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1844mso-hansi-theme-font:minor-latin'>Diffractometer type</span></b> is <b
1845style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1846mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Bragg-Brentano</span></b>.</p>
1847
1848<h2>Step 6 2<sup>nd</sup> Rietveld refinement</h2>
1849
1850<p class=MsoNormal>Now do the Rietveld refinement by <b style='mso-bidi-font-weight:
1851normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1852minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1853menu on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1854mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1855minor-latin'>GSAS-II data tree</span></b> window. The plot will be</p>
1856
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1900" stroked="f"/><![endif]--><![if !vml]><span style='mso-ignore:vglayout;
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1902width:252px;height:218px'>
1903
1904<table cellpadding=0 cellspacing=0>
1905 <tr>
1906  <td width=252 height=218 bgcolor=white style='vertical-align:top;background:
1907  white'><![endif]><![if !mso]><span style='position:absolute;mso-ignore:vglayout;
1908  z-index:251659264'>
1909  <table cellpadding=0 cellspacing=0 width="100%">
1910   <tr>
1911    <td><![endif]>
1912    <div v:shape="Text_x0020_Box_x0020_2" style='padding:3.6pt 7.2pt 3.6pt 7.2pt'
1913    class=shape>
1914    <p class=MsoNormal><span style='font-size:10.0pt;font-family:"Calibri",sans-serif;
1915    mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;
1916    mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;
1917    mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi;
1918    mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_i1025"
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1920     mso-wrap-style:square'>
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1922      cropbottom="8083f" cropleft="21159f" cropright="21533f"/>
1923    </v:shape><![endif]--><![if !vml]><img width=167 height=194
1924    src="Laboratory%20X_files/image025.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
1925    </div>
1926    <![if !mso]></td>
1927   </tr>
1928  </table>
1929  </span><![endif]><![if !mso & !vml]>&nbsp;<![endif]><![if !vml]></td>
1930 </tr>
1931</table>
1932
1933</span><![endif]><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1934 id="_x0000_i1039" type="#_x0000_t75" style='width:525pt;height:450pt;
1935 visibility:visible;mso-wrap-style:square'>
1936 <v:imagedata src="Laboratory%20X_files/image008.png" o:title=""/>
1937</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1938src="Laboratory%20X_files/image008.png" v:shapes="_x0000_i1039"><![endif]></span></p>
1939
1940<p class=MsoNormal><span class=GramE>noticeably</span> improved (<span
1941class=SpellE>Rwp</span> ~14.5%). Close inspection (see inset) shows that most
1942of the differences are in the widths of the peaks so we should refine
1943crystallite size and <span class=SpellE>mustrain</span> parameters next.</p>
1944
1945<h2>Step 7 3<sup>rd</sup> Rietveld refinement</h2>
1946
1947<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1948style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1949mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases/<span
1950class=SpellE>fap</span></span></b> item in the <b style='mso-bidi-font-weight:
1951normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1952minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1953data tree</span></b> and then select the <b style='mso-bidi-font-weight:normal'><span
1954style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1955mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
1956tab and set the refine flags for both size and <span class=SpellE>mustrain</span>.
1957The window should look like</p>
1958
1959<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1960 id="Picture_x0020_23" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt;
1961 height:300.75pt;visibility:visible;mso-wrap-style:square'>
1962 <v:imagedata src="Laboratory%20X_files/image026.png" o:title=""/>
1963</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401
1964src="Laboratory%20X_files/image033.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
1965
1966<p class=MsoNormal>Now do the refinement; press the <b style='mso-bidi-font-weight:
1967normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1968minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1969menu item on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1970"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1971minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data window</span></b>. Do
1972not be alarmed about how the <span class=SpellE>Rwp</span> jumps around on the
1973progress bar; that is a consequence of how the <span class=SpellE>Levenberg</span>-Marquardt
1974algorithm does a least squares minimization. The result in the end is
1975noticeably better than before (<span class=SpellE>Rwp</span>=11.2%)</p>
1976
1977<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1978 id="_x0000_i1037" type="#_x0000_t75" style='width:525pt;height:450pt;
1979 visibility:visible;mso-wrap-style:square'>
1980 <v:imagedata src="Laboratory%20X_files/image010.png" o:title=""/>
1981</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1982src="Laboratory%20X_files/image010.png" v:shapes="_x0000_i1037"><![endif]></span></p>
1983
1984<h2>Step 8. 4<sup>th</sup> Rietveld refinement</h2>
1985
1986<p class=MsoNormal>Now we can refine atom parameters. Select <b
1987style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1988mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1989minor-latin'>Phases/<span class=SpellE>fap</span> </span></b>and the <b
1990style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1991mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1992minor-latin'>Atoms</span></b> tab; the <b style='mso-bidi-font-weight:normal'><span
1993style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1994mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
1995for <span class=SpellE>fap</span></span></b> window will display</p>
1996
1997<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1998 id="Picture_x0020_24" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:468pt;
1999 height:300.75pt;visibility:visible;mso-wrap-style:square'>
2000 <v:imagedata src="Laboratory%20X_files/image034.png" o:title=""/>
2001</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401
2002src="Laboratory%20X_files/image035.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2003
2004<p class=MsoNormal>Double click the <b style='mso-bidi-font-weight:normal'><span
2005style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2006mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
2007column header; a new window will show <b style='mso-bidi-font-weight:normal'><span
2008style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2009mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refinement
2010controls</span></b></p>
2011
2012<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2013 id="Picture_x0020_25" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:171.75pt;
2014 height:150pt;visibility:visible;mso-wrap-style:square'>
2015 <v:imagedata src="Laboratory%20X_files/image036.png" o:title=""/>
2016</v:shape><![endif]--><![if !vml]><img border=0 width=229 height=200
2017src="Laboratory%20X_files/image036.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2018
2019<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2020style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2021mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X -
2022coordinates</span></b> and <b style='mso-bidi-font-weight:normal'><span
2023style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2024mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U - thermal
2025parameters</span></b> and press <b style='mso-bidi-font-weight:normal'><span
2026style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2027mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2028The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2029mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2030minor-latin'>Atoms</span></b> tab will show new <b style='mso-bidi-font-weight:
2031normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2032minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
2033flags</p>
2034
2035<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2036 id="Picture_x0020_26" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:468pt;
2037 height:227.25pt;visibility:visible;mso-wrap-style:square'>
2038 <v:imagedata src="Laboratory%20X_files/image037.png" o:title=""/>
2039</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=303
2040src="Laboratory%20X_files/image038.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
2041
2042<p class=MsoNormal>Now run the refinement; press the <b style='mso-bidi-font-weight:
2043normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2044minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2045menu item on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2046"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2047minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> <span
2048class=GramE>window</span>. The result is a bit better (<span class=SpellE>Rwp</span>=10.4%)
2049and the plot is pretty much the same as before</p>
2050
2051<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2052 id="Picture_x0020_30" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
2053 height:450pt;visibility:visible;mso-wrap-style:square'>
2054 <v:imagedata src="Laboratory%20X_files/image014.png" o:title=""/>
2055</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2056src="Laboratory%20X_files/image014.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
2057
2058<p class=MsoNormal><span class=GramE>and</span> the atom parameters are</p>
2059
2060<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2061 id="Picture_x0020_27" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:468pt;
2062 height:174pt;visibility:visible;mso-wrap-style:square'>
2063 <v:imagedata src="Laboratory%20X_files/image039.png" o:title=""/>
2064</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=232
2065src="Laboratory%20X_files/image040.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
2066
2067<p class=MsoNormal>The refinement is now essentially complete. The file <span
2068class=SpellE>fap.lst</span> has the result of the last cycle of refinement with
2069values and <span class=SpellE>esds</span> for all the parameters</p>
2070
2071<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2072font-family:"Courier New";font-weight:normal'>Refinement results:<o:p></o:p></span></h2>
2073
2074<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2075font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2076
2077<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2078font-family:"Courier New";font-weight:normal'><span
2079style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>12<span
2080style='mso-spacerun:yes'>  </span>Number</span> of observations:<span
2081style='mso-spacerun:yes'>  </span>5751<span style='mso-spacerun:yes'> 
2082</span>Number of parameters:<span style='mso-spacerun:yes'>  </span>34<o:p></o:p></span></h2>
2083
2084<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2085font-family:"Courier New";font-weight:normal'><span
2086style='mso-spacerun:yes'> </span>Refinement time =<span
2087style='mso-spacerun:yes'>   </span>12.605s,<span style='mso-spacerun:yes'>   
2088</span>3.151s/cycle, for 4 cycles<o:p></o:p></span></h2>
2089
2090<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2091font-family:"Courier New";font-weight:normal'><span
2092style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span>
2093=<span style='mso-spacerun:yes'>   </span>10.38%, chi**2 =<span
2094style='mso-spacerun:yes'>      </span>19687.8, reduced chi**2 =<span
2095style='mso-spacerun:yes'>   </span>3.44<o:p></o:p></span></h2>
2096
2097<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2098font-family:"Courier New";font-weight:normal'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2099
2100<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2101font-family:"Courier New";font-weight:normal'>Variables generated by
2102constraints<o:p></o:p></span></h2>
2103
2104<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2105font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2106
2107<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2108font-family:"Courier New";font-weight:normal'><span
2109style='mso-spacerun:yes'> </span><span class=GramE>name<span
2110style='mso-spacerun:yes'>  </span>:</span><span
2111style='mso-spacerun:yes'>          </span>0::A0<o:p></o:p></span></h2>
2112
2113<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2114font-family:"Courier New";font-weight:normal'><span
2115style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2116style='mso-spacerun:yes'>         </span>0.0152<o:p></o:p></span></h2>
2117
2118<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2119font-family:"Courier New";font-weight:normal'><span
2120style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2121style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>        
2122</span>0.0000<o:p></o:p></span></h2>
2123
2124<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2125font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2126
2127<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2128font-family:"Courier New";font-weight:normal'><span
2129style='mso-spacerun:yes'> </span>Phases:<o:p></o:p></span></h2>
2130
2131<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2132font-family:"Courier New";font-weight:normal'><span
2133style='mso-spacerun:yes'> </span>Result for phase:<span
2134style='mso-spacerun:yes'>  </span><span class=SpellE>fap</span><o:p></o:p></span></h2>
2135
2136<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2137font-family:"Courier New";font-weight:normal'><span
2138style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <o:p></o:p></span></h2>
2139
2140<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2141font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2142</span><span class=GramE>names :</span><span
2143style='mso-spacerun:yes'>            </span>A11<span
2144style='mso-spacerun:yes'>            </span>A22<span
2145style='mso-spacerun:yes'>            </span>A33<span
2146style='mso-spacerun:yes'>            </span>A12<span
2147style='mso-spacerun:yes'>            </span>A13<span
2148style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></h2>
2149
2150<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2151font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2152</span><span class=GramE>values</span>:<span style='mso-spacerun:yes'>   
2153</span>0.015180436<span style='mso-spacerun:yes'>    </span>0.015180436<span
2154style='mso-spacerun:yes'>    </span>0.021090011<span
2155style='mso-spacerun:yes'>    </span>0.015180436<span
2156style='mso-spacerun:yes'>    </span>0.000000000<span
2157style='mso-spacerun:yes'>    </span>0.000000000<o:p></o:p></span></h2>
2158
2159<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2160font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2161</span><span class=SpellE><span class=GramE>esds</span></span><span
2162class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2163style='mso-spacerun:yes'>    </span>0.000000320<span
2164style='mso-spacerun:yes'>                   </span>0.000000255<span
2165style='mso-spacerun:yes'>                                             </span><o:p></o:p></span></h2>
2166
2167<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2168font-family:"Courier New";font-weight:normal'><span
2169style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></h2>
2170
2171<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2172font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2173</span><span class=GramE>names :</span><span
2174style='mso-spacerun:yes'>           </span>a<span
2175style='mso-spacerun:yes'>           </span>b<span
2176style='mso-spacerun:yes'>           </span>c<span
2177style='mso-spacerun:yes'>       </span>alpha<span
2178style='mso-spacerun:yes'>        </span>beta<span
2179style='mso-spacerun:yes'>       </span>gamma<span
2180style='mso-spacerun:yes'>      </span>Volume<o:p></o:p></span></h2>
2181
2182<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2183font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2184</span><span class=GramE>values</span>:<span style='mso-spacerun:yes'>   
2185</span>9.371891<span style='mso-spacerun:yes'>    </span>9.371891<span
2186style='mso-spacerun:yes'>    </span>6.885914<span style='mso-spacerun:yes'>    
2187</span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
2188style='mso-spacerun:yes'>    </span>120.0000<span style='mso-spacerun:yes'>    
2189</span>523.777<o:p></o:p></span></h2>
2190
2191<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2192font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2193</span><span class=SpellE><span class=GramE>esds</span></span><span
2194class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2195style='mso-spacerun:yes'>    </span>0.000189<span
2196style='mso-spacerun:yes'>                </span>0.000042<span
2197style='mso-spacerun:yes'>                                          
2198</span>0.008<o:p></o:p></span></h2>
2199
2200<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2201font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2202
2203<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2204font-family:"Courier New";font-weight:normal'><span
2205style='mso-spacerun:yes'> </span>Atoms:<o:p></o:p></span></h2>
2206
2207<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2208font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
2209</span><span class=GramE>name</span><span style='mso-spacerun:yes'>     
2210</span>x<span style='mso-spacerun:yes'>         </span>y<span
2211style='mso-spacerun:yes'>         </span>z<span style='mso-spacerun:yes'>     
2212</span><span class=SpellE>frac</span><span style='mso-spacerun:yes'>   </span><span
2213class=SpellE>Uiso</span><span style='mso-spacerun:yes'>     </span>U11<span
2214style='mso-spacerun:yes'>     </span>U22<span style='mso-spacerun:yes'>    
2215</span>U33<span style='mso-spacerun:yes'>     </span>U12<span
2216style='mso-spacerun:yes'>     </span>U13<span style='mso-spacerun:yes'>    
2217</span>U23<o:p></o:p></span></h2>
2218
2219<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2220font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2221
2222<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2223font-family:"Courier New";font-weight:normal'><span
2224style='mso-spacerun:yes'>    </span>CA1<span style='mso-spacerun:yes'>    
2225</span>Ca:<o:p></o:p></span></h2>
2226
2227<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2228font-family:"Courier New";font-weight:normal'><span
2229style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2230style='mso-spacerun:yes'>   </span>0.33333<span style='mso-spacerun:yes'>  
2231</span>0.66667<span style='mso-spacerun:yes'>   </span>0.00202<span
2232style='mso-spacerun:yes'>   </span>1.000 0.00840<o:p></o:p></span></h2>
2233
2234<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2235font-family:"Courier New";font-weight:normal'><span
2236style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2237style='mso-spacerun:yes'>   </span>:<span
2238style='mso-spacerun:yes'>                       </span>0.00030<span
2239style='mso-spacerun:yes'>         </span>0.00036<o:p></o:p></span></h2>
2240
2241<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2242font-family:"Courier New";font-weight:normal'><span
2243style='mso-spacerun:yes'>    </span>CA2<span style='mso-spacerun:yes'>    
2244</span>Ca:<o:p></o:p></span></h2>
2245
2246<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2247font-family:"Courier New";font-weight:normal'><span
2248style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2249style='mso-spacerun:yes'>   </span>0.24161<span style='mso-spacerun:yes'>  
2250</span>0.99231<span style='mso-spacerun:yes'>   </span>0.25000<span
2251style='mso-spacerun:yes'>   </span>1.000 0.00712<o:p></o:p></span></h2>
2252
2253<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2254font-family:"Courier New";font-weight:normal'><span
2255style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2256style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2257</span>0.00016<span style='mso-spacerun:yes'>   </span>0.00019<span
2258style='mso-spacerun:yes'>                   </span>0.00029<o:p></o:p></span></h2>
2259
2260<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2261font-family:"Courier New";font-weight:normal'><span
2262style='mso-spacerun:yes'>     </span>P3<span style='mso-spacerun:yes'>     
2263</span>P:<o:p></o:p></span></h2>
2264
2265<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2266font-family:"Courier New";font-weight:normal'><span
2267style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2268style='mso-spacerun:yes'>   </span>0.39715<span style='mso-spacerun:yes'>  
2269</span>0.36781<span style='mso-spacerun:yes'>   </span>0.25000<span
2270style='mso-spacerun:yes'>   </span>1.000 0.00719<o:p></o:p></span></h2>
2271
2272<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2273font-family:"Courier New";font-weight:normal'><span
2274style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2275style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2276</span>0.00020<span style='mso-spacerun:yes'>   </span>0.00019<span
2277style='mso-spacerun:yes'>                   </span>0.00040<o:p></o:p></span></h2>
2278
2279<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2280font-family:"Courier New";font-weight:normal'><span
2281style='mso-spacerun:yes'>     </span>F4 <span
2282style='mso-spacerun:yes'>     </span>F:<o:p></o:p></span></h2>
2283
2284<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2285font-family:"Courier New";font-weight:normal'><span
2286style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2287style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
2288</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
2289style='mso-spacerun:yes'>   </span>1.000 0.01746<o:p></o:p></span></h2>
2290
2291<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2292font-family:"Courier New";font-weight:normal'><span
2293style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2294style='mso-spacerun:yes'>   </span>:<span
2295style='mso-spacerun:yes'>                                       </span>0.00142<o:p></o:p></span></h2>
2296
2297<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2298font-family:"Courier New";font-weight:normal'><span
2299style='mso-spacerun:yes'>     </span>O5<span style='mso-spacerun:yes'>     
2300</span>O:<o:p></o:p></span></h2>
2301
2302<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2303font-family:"Courier New";font-weight:normal'><span
2304style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2305style='mso-spacerun:yes'>   </span>0.32546<span style='mso-spacerun:yes'>  
2306</span>0.48503<span style='mso-spacerun:yes'>   </span>0.25000<span
2307style='mso-spacerun:yes'>   </span>1.000 0.00814<o:p></o:p></span></h2>
2308
2309<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2310font-family:"Courier New";font-weight:normal'><span
2311style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2312style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2313</span>0.00043<span style='mso-spacerun:yes'>   </span>0.00044<span
2314style='mso-spacerun:yes'>                   </span>0.00105<o:p></o:p></span></h2>
2315
2316<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2317font-family:"Courier New";font-weight:normal'><span
2318style='mso-spacerun:yes'>     </span>O6<span style='mso-spacerun:yes'>    
2319</span><span style='mso-spacerun:yes'> </span>O:<o:p></o:p></span></h2>
2320
2321<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2322font-family:"Courier New";font-weight:normal'><span
2323style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2324style='mso-spacerun:yes'>   </span>0.59033<span style='mso-spacerun:yes'>  
2325</span>0.46939<span style='mso-spacerun:yes'>   </span>0.25000<span
2326style='mso-spacerun:yes'>   </span>1.000 0.01114<o:p></o:p></span></h2>
2327
2328<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2329font-family:"Courier New";font-weight:normal'><span
2330style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2331style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2332</span>0.00045<span style='mso-spacerun:yes'>   </span>0.00048<span
2333style='mso-spacerun:yes'>                   </span>0.00112<o:p></o:p></span></h2>
2334
2335<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2336font-family:"Courier New";font-weight:normal'><span
2337style='mso-spacerun:yes'>     </span>O7<span style='mso-spacerun:yes'>     
2338</span>O:<o:p></o:p></span></h2>
2339
2340<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2341font-family:"Courier New";font-weight:normal'><span
2342style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2343style='mso-spacerun:yes'>   </span>0.33975<span style='mso-spacerun:yes'>  
2344</span>0.25900<span style='mso-spacerun:yes'>   </span>0.07097<span
2345style='mso-spacerun:yes'>   </span>1.000 0.01096<o:p></o:p></span></h2>
2346
2347<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2348font-family:"Courier New";font-weight:normal'><span
2349style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2350style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2351</span>0.00035<span style='mso-spacerun:yes'>   </span>0.00035<span
2352style='mso-spacerun:yes'>   </span>0.00035<span
2353style='mso-spacerun:yes'>         </span>0.00079<o:p></o:p></span></h2>
2354
2355<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2356font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2357
2358<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2359font-family:"Courier New";font-weight:normal'><span
2360style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
2361class=SpellE><span class=GramE>fap</span></span><span class=GramE><span
2362style='mso-spacerun:yes'>  </span>in</span> histogram:<span
2363style='mso-spacerun:yes'>  </span>PWDR FAP.XRA Bank 1<o:p></o:p></span></h2>
2364
2365<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2366font-family:"Courier New";font-weight:normal'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2367
2368<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2369font-family:"Courier New";font-weight:normal'><span
2370style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 3.32%, 7.53% on
2371325 reflections<o:p></o:p></span></h2>
2372
2373<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2374font-family:"Courier New";font-weight:normal'><span
2375style='mso-spacerun:yes'> </span>Bragg intensity sum = 1.16e+06<o:p></o:p></span></h2>
2376
2377<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2378font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2379
2380<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2381font-family:"Courier New";font-weight:normal'><span
2382style='mso-spacerun:yes'> </span>Size model:<span style='mso-spacerun:yes'>    
2383</span>isotropic equatorial:<span style='mso-spacerun:yes'>     </span>0.39088,
2384sig:<span style='mso-spacerun:yes'>  </span>0.0718 LG mix <span class=SpellE><span
2385class=GramE>coeff</span></span><span class=GramE>.:</span><span
2386style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
2387
2388<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2389font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2390
2391<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2392font-family:"Courier New";font-weight:normal'><span
2393style='mso-spacerun:yes'> </span><span class=SpellE>Mustrain</span> model:
2394isotropic equatorial:<span style='mso-spacerun:yes'>       </span>961.3,
2395sig:<span style='mso-spacerun:yes'>    </span>25.8 LG mix <span class=SpellE><span
2396class=GramE>coeff</span></span><span class=GramE>.:</span><span
2397style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
2398
2399<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2400font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2401
2402<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2403font-family:"Courier New";font-weight:normal'><span
2404style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
2405</span>PWDR FAP.XRA Bank <span class=GramE>1<span style='mso-spacerun:yes'> 
2406</span>histogram</span> Id:<span style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></h2>
2407
2408<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2409font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2410
2411<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2412font-family:"Courier New";font-weight:normal'><span
2413style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></h2>
2414
2415<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2416font-family:"Courier New";font-weight:normal'><span
2417style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
2418= 10.38% on 5751 observations in this histogram<o:p></o:p></span></h2>
2419
2420<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2421font-family:"Courier New";font-weight:normal'><span
2422style='mso-spacerun:yes'> </span>Other residuals: R = 8.12%, <span
2423class=SpellE>Rb</span> = 8.36%, <span class=SpellE>wRb</span> = 10.23% <span
2424class=SpellE>wRmin</span> = 5.61%<o:p></o:p></span></h2>
2425
2426<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2427font-family:"Courier New";font-weight:normal'><span
2428style='mso-spacerun:yes'> </span>Instrument type:<span
2429style='mso-spacerun:yes'>  </span>Bragg-Brentano<o:p></o:p></span></h2>
2430
2431<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2432font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2433
2434<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2435font-family:"Courier New";font-weight:normal'><span
2436style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></h2>
2437
2438<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2439font-family:"Courier New";font-weight:normal'><span
2440style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2441style='mso-spacerun:yes'>         </span>Scale<span
2442style='mso-spacerun:yes'>         </span>Shift<span style='mso-spacerun:yes'> 
2443</span>Transparency<span style='mso-spacerun:yes'>    </span><span
2444class=SpellE>SurfRoughA</span><span style='mso-spacerun:yes'>    </span><span
2445class=SpellE>SurfRoughB</span><o:p></o:p></span></h2>
2446
2447<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2448font-family:"Courier New";font-weight:normal'><span
2449style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2450style='mso-spacerun:yes'>       </span>42.2873<span
2451style='mso-spacerun:yes'>       </span>83.9821<span
2452style='mso-spacerun:yes'>        </span>0.0000<span
2453style='mso-spacerun:yes'>        </span>0.0000<span
2454style='mso-spacerun:yes'>        </span>0.0000<o:p></o:p></span></h2>
2455
2456<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2457font-family:"Courier New";font-weight:normal'><span
2458style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2459style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
2460</span>0.1442<span style='mso-spacerun:yes'>        </span>0.3609<span
2461style='mso-spacerun:yes'>                                          </span><o:p></o:p></span></h2>
2462
2463<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2464font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2465
2466<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2467font-family:"Courier New";font-weight:normal'><span
2468style='mso-spacerun:yes'> </span>Background function:<span
2469style='mso-spacerun:yes'>  </span>log interpolate<o:p></o:p></span></h2>
2470
2471<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2472font-family:"Courier New";font-weight:normal'><span
2473style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2474style='mso-spacerun:yes'>      </span>623.5<span style='mso-spacerun:yes'>    
2475</span>405.2<span style='mso-spacerun:yes'>     </span>262.1<span
2476style='mso-spacerun:yes'>       </span>154<span style='mso-spacerun:yes'>    
2477</span>104.5<span style='mso-spacerun:yes'>     </span>71.38<span
2478style='mso-spacerun:yes'>     </span>50.48<span style='mso-spacerun:yes'>    
2479</span>49.97<span style='mso-spacerun:yes'>     </span>59.71<o:p></o:p></span></h2>
2480
2481<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2482font-family:"Courier New";font-weight:normal'><span
2483style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2484style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>      
2485</span>5.36<span style='mso-spacerun:yes'>     </span>3.124<span
2486style='mso-spacerun:yes'>     </span>2.364<span style='mso-spacerun:yes'> 
2487</span><span style='mso-spacerun:yes'>   </span>1.785<span
2488style='mso-spacerun:yes'>     </span>1.334<span style='mso-spacerun:yes'>    
2489</span>1.016<span style='mso-spacerun:yes'>    </span>0.9211<span
2490style='mso-spacerun:yes'>     </span>1.141<span style='mso-spacerun:yes'>    
2491</span>1.451<o:p></o:p></span></h2>
2492
2493<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2494font-family:"Courier New";font-weight:normal'><span
2495style='mso-spacerun:yes'> </span>Background sums: empirical 6.3e+05, Debye 0,
2496peaks 0, Total 6.3e+05<o:p></o:p></span></h2>
2497
2498<h2>Step 9. Draw the structure</h2>
2499
2500<p class=MsoNormal>What we like to show is the unit cell contents with the PO<sub>4</sub><sup>-3</sup>
2501ions as <span class=SpellE>tetrahedra</span> and the Ca and F atoms as balls.
2502Begin by finding <b style='mso-bidi-font-weight:normal'><span style='font-family:
2503"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2504minor-latin;mso-bidi-theme-font:minor-latin'>Phases/<span class=SpellE>fap</span></span></b>
2505in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2506mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2507minor-latin'>GSAS-II data tree</span></b> and selecting the <b
2508style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2509mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2510minor-latin'>Draw Options</span></b> tab. The <b style='mso-bidi-font-weight:
2511normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2512minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase
2513data for <span class=SpellE>fap</span></span></b> window shows <b
2514style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2515mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2516minor-latin'>Drawing Options</span></b></p>
2517
2518<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2519 id="Picture_x0020_28" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt;
2520 height:174pt;visibility:visible;mso-wrap-style:square'>
2521 <v:imagedata src="Laboratory%20X_files/image041.png" o:title=""/>
2522</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=232
2523src="Laboratory%20X_files/image042.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
2524
2525<p class=MsoNormal>The plot will show a new tab marked <span class=SpellE><b
2526style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2527mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2528minor-latin'>fap</span></b></span> showing some balls in various colors. A unit
2529cell box is drawn with 3 colored edges (Red, Green &amp; Blue for a, b, c axes,
2530respectively). A multicolored (RGB, again) 3D cross is at the center of the
2531plot.</p>
2532
2533<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2534 id="Picture_x0020_1" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:367.5pt;
2535 height:314.25pt;visibility:visible;mso-wrap-style:square'>
2536 <v:imagedata src="Laboratory%20X_files/image017.png" o:title="" croptop="9602f"
2537  cropbottom="18161f" cropleft="42255f" cropright="8056f"/>
2538</v:shape><![endif]--><![if !vml]><img border=0 width=490 height=419
2539src="Laboratory%20X_files/image043.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
2540
2541<p class=MsoNormal>Notice the slider controls in <b style='mso-bidi-font-weight:
2542normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2543minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Drawing
2544controls; </span></b>you can change them to change the how the structure is
2545displayed. Press the <b style='mso-bidi-font-weight:normal'><span
2546style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2547mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2548tab; this will show the list of atoms that are drawn in the picture.</p>
2549
2550<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2551 id="Picture_x0020_29" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:468pt;
2552 height:174pt;visibility:visible;mso-wrap-style:square'>
2553 <v:imagedata src="Laboratory%20X_files/image044.png" o:title=""/>
2554</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=232
2555src="Laboratory%20X_files/image045.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
2556
2557<p class=MsoNormal>This is a copy of what is in the <b style='mso-bidi-font-weight:
2558normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2559minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2560table; there are columns that allow you to change how the atoms are displayed,
2561their labels and their color all controlled on an atom-by-atom basis. Now if
2562the contents of the <b style='mso-bidi-font-weight:normal'><span
2563style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2564mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2565table change (e.g. by refinement) then you must manually update the <b
2566style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2567mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2568minor-latin'>Draw Atoms</span></b> table by erasing all the <b
2569style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2570mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2571minor-latin'>Draw Atoms</span></b>. They are then automatically refreshed from
2572the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2573mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2574minor-latin'>Atoms</span></b> table with the new values. Do this by selecting
2575all the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2576mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2577minor-latin'>Draw Atoms</span></b>; double click the blank in the upper left
2578corner of the table. All atoms will be highlighted in dark gray; they will all
2579be green on the plot. Then press <b style='mso-bidi-font-weight:normal'><span
2580style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2581mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Delete
2582atoms</span></b> in the <b style='mso-bidi-font-weight:normal'><span
2583style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2584mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2585menu. All the atoms will vanish and then reappear with updated values. Now we
2586can draw the structure assured that we are using the final result from the
2587refinement. </p>
2588
2589<p class=MsoNormal>To build the structure model we want to show with PO<sub>4</sub>
2590<span class=SpellE>tetrahedra</span> and balls for the F and Ca atoms in a unit
2591cell box (the box should already be visible) do the following steps:</p>
2592
2593<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2594style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2595style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2596all the atoms in the <b style='mso-bidi-font-weight:normal'><span
2597style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2598mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2599tab by double clicking in upper left corner box of the table. All atoms in the
2600table are then displayed in dark gray and they all are green on the drawing
2601indicating their selection.</p>
2602
2603<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2604style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2605style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2606<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2607mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2608minor-latin'>Edit Figure/Fill unit cell</span></b> from the menu. The drawing
2609will show the unit cell filled with atoms in positions equivalent to the
2610original set and the <b style='mso-bidi-font-weight:normal'><span
2611style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2612mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2613table will have all of them listed. The <span class=SpellE><b style='mso-bidi-font-weight:
2614normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2615minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sym</span></b></span><b
2616style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2617mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2618minor-latin'> Op</span></b> column in the table shows the symmetry operator
2619number and unit cell translation used to generate that position.</p>
2620
2621<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2622style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2623style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Double
2624click on the column label <b style='mso-bidi-font-weight:normal'><span
2625style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2626mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>.
2627A small dialog window will appear with a list of element types in this
2628structure. Select <b style='mso-bidi-font-weight:normal'><span
2629style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2630mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b>
2631by checking the box and then press <b style='mso-bidi-font-weight:normal'><span
2632style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2633mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2634All the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2635mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2636minor-latin'>P</span></b> atoms will be bright green and they will be
2637highlighted in dark gray in the table</p>
2638
2639<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2640style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2641style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2642<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2643mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2644minor-latin'>Edit Figure/Fill CN-sphere</span></b> in the menu. Each <b
2645style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2646mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2647minor-latin'>P</span></b> atom will now have its full complement of 4 O atoms.</p>
2648
2649<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2650style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2651style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Repeat
2652step 3 to select all the <b style='mso-bidi-font-weight:normal'><span
2653style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2654mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b> atoms
2655again.</p>
2656
2657<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2658style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2659style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2660<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2661mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2662minor-latin'>Edit Figure/Atom style</span></b> from the <b style='mso-bidi-font-weight:
2663normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2664minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2665Atoms</span></b> menu. A small dialog bow will appear with a list of possible
2666atom drawing styles. Notice the first one is blank; that will cause the atom to
2667not be drawn. Select <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2668style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2669mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>polyhedra</span></b></span>
2670and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2671mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2672minor-latin'>OK</span></b>. Each <b style='mso-bidi-font-weight:normal'><span
2673style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2674mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b>
2675atom will be drawn as a brass colored polyhedron (with too many faces to be a
2676tetrahedron because a nearby Ca atom was included – this will be fixed in a
2677moment).</p>
2678
2679<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2680style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
2681style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
2682do step 3 yet again but this time select the <b style='mso-bidi-font-weight:
2683normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2684minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>O</span></b>
2685<span class=GramE>atoms.</span></p>
2686
2687<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2688style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span
2689style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2690<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2691mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2692minor-latin'>Edit Figure/Atom style</span></b> and pick the blank entry and
2693press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2694mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2695minor-latin'>OK</span></b>; the O atoms will vanish leaving some odd <span
2696class=SpellE>polyhedra</span> and the Ca and F atoms.</p>
2697
2698<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2699style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span
2700style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2701the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2702mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2703minor-latin'>Drawing Options</span></b> tab and change the <b style='mso-bidi-font-weight:
2704normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2705minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond
2706search factor</span></b> to <b style='mso-bidi-font-weight:normal'><span
2707style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2708mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.80</span></b>
2709and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2710mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2711minor-latin'>Enter</span></b>; the odd <span class=SpellE>polyhedra</span> will
2712immediately change to <span class=SpellE>tetrahedra</span>.</p>
2713
2714<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2715style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span
2716style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>You
2717can adjust the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2718"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2719minor-latin;mso-bidi-theme-font:minor-latin'>van der Waals scale</span></b> to
2720make all the balls any size you desire.</p>
2721
2722<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2723style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>11.<span
2724style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>If
2725you don’t like the fact that both Ca and F are in a very similar green, you can
2726change this. Select the <b style='mso-bidi-font-weight:normal'><span
2727style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2728mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2729tab, then do step 3 selecting the <b style='mso-bidi-font-weight:normal'><span
2730style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2731mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ca</span></b>
2732atoms.</p>
2733
2734<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2735style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>12.<span
2736style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>Select
2737<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2738mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2739minor-latin'>Edit/Atom color</span></b> in the <b style='mso-bidi-font-weight:
2740normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2741minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2742Atoms</span></b> menu. A color selection dialog box will appear (NB: this
2743dialog is operating system dependent – we will assume you are using a Windows7
2744machine). The dialog box looks like (I pressed <b style='mso-bidi-font-weight:
2745normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2746minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Define
2747Custom Colors</span></b>)</p>
2748
2749<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2750 id="Picture_x0020_31" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:339.75pt;
2751 height:245.25pt;visibility:visible;mso-wrap-style:square'>
2752 <v:imagedata src="Laboratory%20X_files/image020.png" o:title=""/>
2753</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=327
2754src="Laboratory%20X_files/image020.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2755
2756<p class=MsoNormal style='margin-left:.25in'>The steps for changing a color is
2757to either a) choose your color by finding it in <b style='mso-bidi-font-weight:
2758normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2759minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Basic
2760colors</span></b> and then press <b style='mso-bidi-font-weight:normal'><span
2761style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2762mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2763or b) press <b style='mso-bidi-font-weight:normal'><span style='font-family:
2764"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2765minor-latin;mso-bidi-theme-font:minor-latin'>Define Custom Colors</span></b>, move
2766the cross around on the spectrum display, set the vertical slider for the
2767luminosity (<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2768style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2769mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ColorSolid</span></b></span>
2770will show the result), and then press <b style='mso-bidi-font-weight:normal'><span
2771style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2772mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2773The drawing will now show that color for the atoms and the color will appear in
2774the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2775mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2776minor-latin'>Draw Atoms</span></b> table. If you don’t like your colors select <b
2777style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2778mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2779minor-latin'>Edit/Reset atom colors</span></b> to put them back to their
2780default colors. In my drawing I’ve made the Ca atoms a medium gray</p>
2781
2782<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2783 id="Picture_x0020_288" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:436.5pt;
2784 height:372pt;visibility:visible;mso-wrap-style:square'>
2785 <v:imagedata src="Laboratory%20X_files/image021.png" o:title=""/>
2786</v:shape><![endif]--><![if !vml]><img border=0 width=582 height=496
2787src="Laboratory%20X_files/image046.png" v:shapes="Picture_x0020_288"><![endif]></span></p>
2788
2789<h2>Step 10. Calculate bond distances and angles</h2>
2790
2791<p class=MsoNormal>GSAS-II will compute all the distances and angles among all
2792the atoms you select in the Atoms table with controls on the range of atom-atom
2793distances to consider either globally or by atom type. </p>
2794
2795<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2796style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2797style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>To
2798start select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2799"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2800minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab in <b
2801style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2802mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2803minor-latin'>Phases/<span class=SpellE>fap</span></span></b>.</p>
2804
2805<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2806style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2807style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2808the first Ca atoms by clicking on its row label (<span class=GramE>an</span> “<b
2809style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2810mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2811minor-latin'>0</span></b>”). Add to the selection the other Ca atom and the P
2812atom in the same way with the Ctrl key down; all will be highlighted in blue.</p>
2813
2814<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2815style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2816style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2817<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2818mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2819minor-latin'>Compute/Show Distances &amp; Angles</span></b> from the <b
2820style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2821mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2822minor-latin'>Atoms</span></b> menu. A small dialog box will appear</p>
2823
2824<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2825 id="Picture_x0020_290" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:182.25pt;
2826 height:193.5pt;visibility:visible;mso-wrap-style:square'>
2827 <v:imagedata src="Laboratory%20X_files/image023.png" o:title=""/>
2828</v:shape><![endif]--><![if !vml]><img border=0 width=243 height=258
2829src="Laboratory%20X_files/image023.png" v:shapes="Picture_x0020_290"><![endif]></span></p>
2830
2831<p class=MsoNormal style='margin-left:.25in'>Here you have individual controls
2832on various atom radii to consider for both distance and angle calculations as
2833well as global search factors. Considering our experience with drawing the PO<sub>4</sub>
2834<span class=SpellE>tetrahedra</span> the <b style='mso-bidi-font-weight:normal'><span
2835style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2836mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond</span></b>
2837and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2838mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2839minor-latin'>Angle search factors</span></b> may be too large for this case.
2840Change both to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2841"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2842minor-latin;mso-bidi-theme-font:minor-latin'>0.8</span></b> and press <b
2843style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2844mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2845minor-latin'>OK</span></b>. GSAS-II will then display on the console formatted
2846tables of individual atom distances and angles with <span class=SpellE>esds</span>
2847as appropriate for the two Ca atoms and the P atom.</p>
2848
2849<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
2850
2851<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2852style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for phase <span
2853class=SpellE>fap</span><o:p></o:p></span></p>
2854
2855<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
2856
2857<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2858
2859<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2860style='mso-spacerun:yes'> </span>Space Group: P 63/m<o:p></o:p></span></p>
2861
2862<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2863style='mso-spacerun:yes'> </span>The lattice is centrosymmetric primitive
2864hexagonal<o:p></o:p></span></p>
2865
2866<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2867style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<o:p></o:p></span></p>
2868
2869<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2870style='mso-spacerun:yes'> </span>The lattice point group is 6/m<o:p></o:p></span></p>
2871
2872<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2873style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<o:p></o:p></span></p>
2874
2875<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2876style='mso-spacerun:yes'> </span>The inversion center is located at 0<span
2877class=GramE>,0,0</span><o:p></o:p></span></p>
2878
2879<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2880
2881<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2882style='mso-spacerun:yes'> </span>The equivalent positions are:<o:p></o:p></span></p>
2883
2884<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2885
2886<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2887style='mso-spacerun:yes'> </span><span class=GramE>( 1</span>)<span
2888style='mso-spacerun:yes'>     </span>X,<span style='mso-spacerun:yes'>    
2889</span>Y,<span style='mso-spacerun:yes'>     </span>Z<span
2890style='mso-spacerun:yes'>       </span>( 2)<span style='mso-spacerun:yes'>  
2891</span>X-Y,<span style='mso-spacerun:yes'>     </span>X, 1/2+Z<o:p></o:p></span></p>
2892
2893<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2894style='mso-spacerun:yes'> </span><span class=GramE>( 3</span>)<span
2895style='mso-spacerun:yes'>    </span>-Y,<span style='mso-spacerun:yes'>  
2896</span>X-Y,<span style='mso-spacerun:yes'>     </span>Z<span
2897style='mso-spacerun:yes'>       </span>( 4)<span style='mso-spacerun:yes'>   
2898</span>-X,<span style='mso-spacerun:yes'>    </span>-Y, 1/2+Z<o:p></o:p></span></p>
2899
2900<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2901style='mso-spacerun:yes'> </span><span class=GramE>( 5</span>)<span
2902style='mso-spacerun:yes'>   </span>Y-X,<span style='mso-spacerun:yes'>   
2903</span>-X,<span style='mso-spacerun:yes'>     </span>Z<span
2904style='mso-spacerun:yes'>       </span>( 6)<span style='mso-spacerun:yes'>    
2905</span>Y,<span style='mso-spacerun:yes'>   </span>Y-X, 1/2+Z<o:p></o:p></span></p>
2906
2907<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2908
2909<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2910style='mso-spacerun:yes'> </span>Unit cell: a = 9.37189(19) b = 9.37189 c =
29116.88591(4) alpha = 90 beta = 90 gamma = 120 Volume = 523.777(8)<o:p></o:p></span></p>
2912
2913<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2914
2915<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2916style='mso-spacerun:yes'> </span>Distances &amp; angles for CA1 at<span
2917style='mso-spacerun:yes'>      </span>0.33333<span
2918style='mso-spacerun:yes'>     </span>0.66667<span style='mso-spacerun:yes'>    
2919</span>0.00202<o:p></o:p></span></p>
2920
2921<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
2922
2923<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2924style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2925</span>cell <span class=GramE>+(</span>sym. op.)<span
2926style='mso-spacerun:yes'>      </span>dist.<span style='mso-spacerun:yes'>     
2927</span>CA1<span style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
2928style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
2929style='mso-spacerun:yes'>       </span><span style='mso-spacerun:yes'>  </span><span
2930class=SpellE>CA1</span><span style='mso-spacerun:yes'>         </span><span
2931class=SpellE>CA1</span><span style='mso-spacerun:yes'>         </span><span
2932class=SpellE>CA1</span><o:p></o:p></span></p>
2933
2934<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2935style='mso-spacerun:yes'>   </span>O6<span style='mso-spacerun:yes'>         
2936</span><span class=SpellE>O6</span><o:p></o:p></span></p>
2937
2938<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2939style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2940</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
2941</span>+(<span style='mso-spacerun:yes'>  </span>-2)<span
2942style='mso-spacerun:yes'>   </span>3.471(4)<o:p></o:p></span></p>
2943
2944<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2945style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2946</span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
2947</span>+(<span style='mso-spacerun:yes'>  </span>-2)<span
2948style='mso-spacerun:yes'>   </span>3.415(4)<o:p></o:p></span></p>
2949
2950<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2951style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2952</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
2953</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
2954style='mso-spacerun:yes'>   </span>3.471(4)<o:p></o:p></span></p>
2955
2956<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2957style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2958</span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
2959</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
2960style='mso-spacerun:yes'>   </span>3.415(4)<o:p></o:p></span></p>
2961
2962<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2963style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2964</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
2965</span>+(<span style='mso-spacerun:yes'>  </span>-6)<span
2966style='mso-spacerun:yes'>   </span>3.471(4)<o:p></o:p></span></p>
2967
2968<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2969style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2970</span><span class=GramE>[ 1</span> 1 1]<span style='mso-spacerun:yes'> 
2971</span>+(<span style='mso-spacerun:yes'>  </span>-6)<span
2972style='mso-spacerun:yes'>   </span>3.415(4)<o:p></o:p></span></p>
2973
2974<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2975style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2976</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
2977</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
2978style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
2979
2980<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2981style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2982</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
2983</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
2984style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
2985
2986<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2987style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2988</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
2989</span>+(<span style='mso-spacerun:yes'>   </span>5)<span
2990style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
2991
2992<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2993style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2994</span><span class=GramE>[ 0</span> 0-1]<span style='mso-spacerun:yes'> 
2995</span>+(<span style='mso-spacerun:yes'>   </span>2)<span
2996style='mso-spacerun:yes'>  </span>2.4620(31)<o:p></o:p></span></p>
2997
2998<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2999style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3000</span><span class=GramE>[ 1</span> 1-1]<span style='mso-spacerun:yes'> 
3001</span>+(<span style='mso-spacerun:yes'>   </span>4)<span
3002style='mso-spacerun:yes'>  </span>2.4620(31)<o:p></o:p></span></p>
3003
3004<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3005style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3006</span><span class=GramE>[ 0</span> 1-1]<span style='mso-spacerun:yes'> 
3007</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
3008style='mso-spacerun:yes'>  </span>2.4620(31)<o:p></o:p></span></p>
3009
3010<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3011
3012<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3013style='mso-spacerun:yes'> </span>Distances &amp; angles for CA2 at<span
3014style='mso-spacerun:yes'>      </span>0.24161<span
3015style='mso-spacerun:yes'>     </span>0.99231<span style='mso-spacerun:yes'>    
3016</span>0.25<o:p></o:p></span></p>
3017
3018<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3019
3020<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3021style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3022</span>cell <span class=GramE>+(</span>sym. op.)<span
3023style='mso-spacerun:yes'>      </span>dist.<span
3024style='mso-spacerun:yes'>       </span>F4<span
3025style='mso-spacerun:yes'>          </span>O6<span
3026style='mso-spacerun:yes'>          </span>O7<span
3027style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
3028style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><o:p></o:p></span></p>
3029
3030<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3031style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
3032</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3033</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3034style='mso-spacerun:yes'>  </span>2.3012(11)<o:p></o:p></span></p>
3035
3036<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3037style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3038</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
3039</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
3040style='mso-spacerun:yes'>   </span>2.350(4)<o:p></o:p></span></p>
3041
3042<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3043style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3044</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3045</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3046style='mso-spacerun:yes'>  </span>2.5128(30)<o:p></o:p></span></p>
3047
3048<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3049style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3050</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3051</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
3052style='mso-spacerun:yes'>  </span>2.3434(24)<o:p></o:p></span></p>
3053
3054<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3055style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3056</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3057</span>+(<span style='mso-spacerun:yes'>  </span>-3)<span
3058style='mso-spacerun:yes'>  </span>2.3434(24)<o:p></o:p></span></p>
3059
3060<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3061style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3062</span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
3063</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
3064style='mso-spacerun:yes'>  </span>2.5128(30)<o:p></o:p></span></p>
3065
3066<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3067
3068<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3069style='mso-spacerun:yes'> </span>Distances &amp; angles for P3 at<span
3070style='mso-spacerun:yes'>      </span>0.39715<span
3071style='mso-spacerun:yes'>     </span>0.36781<span style='mso-spacerun:yes'>    
3072</span>0.25<o:p></o:p></span></p>
3073
3074<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3075
3076<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3077style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3078</span>cell <span class=GramE>+(</span>sym. op.)<span
3079style='mso-spacerun:yes'>      </span>dist.<span
3080style='mso-spacerun:yes'>       </span>O5<span
3081style='mso-spacerun:yes'>          </span>O6<span
3082style='mso-spacerun:yes'>          </span>O7<o:p></o:p></span></p>
3083
3084<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3085style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3086</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3087</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3088style='mso-spacerun:yes'>   </span>1.548(4)<o:p></o:p></span></p>
3089
3090<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3091style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3092</span><span class=GramE>[ 0</span> 0 0] <span
3093style='mso-spacerun:yes'> </span>+(<span style='mso-spacerun:yes'>  
3094</span>1)<span style='mso-spacerun:yes'>   </span>1.569(4)<span
3095style='mso-spacerun:yes'>   </span>110.37(23)<o:p></o:p></span></p>
3096
3097<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3098style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3099</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3100</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3101style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
3102</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<o:p></o:p></span></p>
3103
3104<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3105style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3106</span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
3107</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
3108style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
3109</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<span
3110style='mso-spacerun:yes'>  </span>108.74(23)<o:p></o:p></span></p>
3111
3112<p class=MsoNormal>There is probably too many bonds shown for the Ca1 atom and
3113no angles given; you can repeat the calculation with somewhat smaller Ca radii
3114to fix this. Setting the <b style='mso-bidi-font-weight:normal'><span
3115style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3116mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond</span></b>
3117and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3118mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3119minor-latin'>Angle</span></b> Ca radii to <b style='mso-bidi-font-weight:normal'><span
3120style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3121mso-hansi-theme-font:minor-latin'>2.1</span></b> and <b style='mso-bidi-font-weight:
3122normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3123minor-latin;mso-hansi-theme-font:minor-latin'>1.9</span></b>, respectively, and
3124the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3125mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Angle search
3126factor</span></b> to <b style='mso-bidi-font-weight:normal'><span
3127style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3128mso-hansi-theme-font:minor-latin'>0.95</span></b> gave</p>
3129
3130<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3131
3132<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3133style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for phase <span
3134class=SpellE>fap</span><o:p></o:p></span></p>
3135
3136<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3137
3138<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3139
3140<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3141style='mso-spacerun:yes'> </span>Space Group: P 63/m<o:p></o:p></span></p>
3142
3143<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3144style='mso-spacerun:yes'> </span>The lattice is centrosymmetric primitive
3145hexagonal<o:p></o:p></span></p>
3146
3147<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3148style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<o:p></o:p></span></p>
3149
3150<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3151style='mso-spacerun:yes'> </span>The lattice point group is 6/m<o:p></o:p></span></p>
3152
3153<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3154style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<o:p></o:p></span></p>
3155
3156<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3157style='mso-spacerun:yes'> </span>The inversion center is located at 0<span
3158class=GramE>,0,0</span><o:p></o:p></span></p>
3159
3160<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3161
3162<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3163style='mso-spacerun:yes'> </span>The equivalent positions are:<o:p></o:p></span></p>
3164
3165<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3166
3167<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3168style='mso-spacerun:yes'> </span><span class=GramE>( 1</span>)<span
3169style='mso-spacerun:yes'>     </span>X,<span style='mso-spacerun:yes'>    
3170</span>Y,<span style='mso-spacerun:yes'>     </span>Z<span
3171style='mso-spacerun:yes'>       </span>( 2)<span style='mso-spacerun:yes'>  
3172</span>X-Y,<span style='mso-spacerun:yes'>     </span>X, 1/2+Z<o:p></o:p></span></p>
3173
3174<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3175style='mso-spacerun:yes'> </span><span class=GramE>( 3</span>)<span
3176style='mso-spacerun:yes'>    </span>-Y,<span style='mso-spacerun:yes'>  
3177</span>X-Y,<span style='mso-spacerun:yes'>     </span>Z<span
3178style='mso-spacerun:yes'>       </span>( 4)<span style='mso-spacerun:yes'>   
3179</span>-X,<span style='mso-spacerun:yes'>    </span>-Y, 1/2+Z<o:p></o:p></span></p>
3180
3181<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3182style='mso-spacerun:yes'> </span><span class=GramE>( 5</span>)<span
3183style='mso-spacerun:yes'>   </span>Y-X,<span style='mso-spacerun:yes'>   
3184</span>-X,<span style='mso-spacerun:yes'>  </span><span
3185style='mso-spacerun:yes'>   </span>Z<span style='mso-spacerun:yes'>      
3186</span>( 6)<span style='mso-spacerun:yes'>     </span>Y,<span
3187style='mso-spacerun:yes'>   </span>Y-X, 1/2+Z<o:p></o:p></span></p>
3188
3189<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3190
3191<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3192style='mso-spacerun:yes'> </span>Unit cell: a = 9.37189(19) b = 9.37189 c =
31936.88591(4) alpha = 90 beta = 90 gamma = 120 Volume = 523.777(8)<o:p></o:p></span></p>
3194
3195<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3196
3197<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3198style='mso-spacerun:yes'> </span>Distances &amp; angles for CA1 at<span
3199style='mso-spacerun:yes'>      </span>0.33333<span
3200style='mso-spacerun:yes'>     </span>0.66667<span style='mso-spacerun:yes'>    
3201</span>0.00202<o:p></o:p></span></p>
3202
3203<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3204
3205<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3206style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3207</span>cell <span class=GramE>+(</span>sym. op.)<span
3208style='mso-spacerun:yes'>      </span>dist.<span
3209style='mso-spacerun:yes'>       </span>O5<span
3210style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
3211style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
3212style='mso-spacerun:yes'>          </span>O6<span
3213style='mso-spacerun:yes'>          </span><span class=SpellE>O6</span><o:p></o:p></span></p>
3214
3215<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3216style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3217</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3218</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3219style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
3220
3221<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3222style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3223</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
3224</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
3225style='mso-spacerun:yes'>  </span>2.3860(28)<span style='mso-spacerun:yes'> 
3226</span>74.44(11)<o:p></o:p></span></p>
3227
3228<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3229style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3230</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3231</span>+(<span style='mso-spacerun:yes'>   </span>5)<span
3232style='mso-spacerun:yes'>  </span>2.3860(28)<span style='mso-spacerun:yes'> 
3233</span>74.44(11)<span style='mso-spacerun:yes'>   </span>74.44(11)<o:p></o:p></span></p>
3234
3235<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3236style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3237</span><span class=GramE>[ 0</span> 0-1]<span style='mso-spacerun:yes'> 
3238</span>+(<span style='mso-spacerun:yes'>   </span>2)<span
3239style='mso-spacerun:yes'>  </span>2.4620(31)<span style='mso-spacerun:yes'> 
3240</span>124.40(11)<span style='mso-spacerun:yes'>  </span>154.16(12)<span
3241style='mso-spacerun:yes'>   </span>92.77(9)<o:p></o:p></span></p>
3242
3243<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3244style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3245</span><span class=GramE>[ 1</span> 1-1]<span style='mso-spacerun:yes'> 
3246</span>+(<span style='mso-spacerun:yes'>   </span>4)<span
3247style='mso-spacerun:yes'>  </span>2.4620(31)<span style='mso-spacerun:yes'>  
3248</span>92.77(9)<span style='mso-spacerun:yes'>   </span>124.40(11)<span
3249style='mso-spacerun:yes'>  </span>154.16(12)<span style='mso-spacerun:yes'> 
3250</span>75.80(12)<o:p></o:p></span></p>
3251
3252<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3253style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3254</span><span class=GramE>[ 0</span> 1-1]<span style='mso-spacerun:yes'> 
3255</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
3256style='mso-spacerun:yes'>  </span>2.4620(31)<span style='mso-spacerun:yes'> 
3257</span>154.16(12)<span style='mso-spacerun:yes'>   </span>92.77(9)<span
3258style='mso-spacerun:yes'>   </span>124.40(11)<span style='mso-spacerun:yes'> 
3259</span>75.80(12)<span style='mso-spacerun:yes'>   </span>75.80(12)<o:p></o:p></span></p>
3260
3261<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3262
3263<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3264style='mso-spacerun:yes'> </span>Distances &amp; angles for CA2 at<span
3265style='mso-spacerun:yes'>      </span>0.24161<span
3266style='mso-spacerun:yes'>     </span>0.99231<span style='mso-spacerun:yes'>    
3267</span>0.25<o:p></o:p></span></p>
3268
3269<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3270
3271<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3272style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3273</span>cell <span class=GramE>+(</span>sym. op.)<span
3274style='mso-spacerun:yes'>      </span>dist.<span
3275style='mso-spacerun:yes'>       </span>F4<span
3276style='mso-spacerun:yes'>          </span>O6<span
3277style='mso-spacerun:yes'>          </span>O7<span
3278style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
3279style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><o:p></o:p></span></p>
3280
3281<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3282style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
3283</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3284</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3285style='mso-spacerun:yes'>  </span>2.3012(11)<o:p></o:p></span></p>
3286
3287<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3288style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3289</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
3290</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
3291style='mso-spacerun:yes'>   </span>2.350(4)<span style='mso-spacerun:yes'>  
3292</span>152.07(12)<o:p></o:p></span></p>
3293
3294<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3295style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3296</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3297</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3298style='mso-spacerun:yes'>  </span>2.5128(30)<span style='mso-spacerun:yes'>  
3299</span>81.10(7)<span style='mso-spacerun:yes'>   </span>74.63(11)<o:p></o:p></span></p>
3300
3301<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3302style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3303</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3304</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
3305style='mso-spacerun:yes'>  </span>2.3434(24)<span style='mso-spacerun:yes'> 
3306</span>102.85(8)<span style='mso-spacerun:yes'>    </span>85.36(8)<span
3307style='mso-spacerun:yes'>   </span>135.15(12)<o:p></o:p></span></p>
3308
3309<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3310style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3311</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3312</span>+(<span style='mso-spacerun:yes'>  </span>-3)<span
3313style='mso-spacerun:yes'>  </span>2.3434(24)<span style='mso-spacerun:yes'> 
3314</span>102.85(8)<span style='mso-spacerun:yes'>    </span>85.36(8)<span
3315style='mso-spacerun:yes'>    </span>77.50(6)<span style='mso-spacerun:yes'>  
3316</span>141.17(14)<o:p></o:p></span></p>
3317
3318<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3319style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3320</span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
3321</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
3322style='mso-spacerun:yes'>  </span>2.5128(30)<span style='mso-spacerun:yes'>  
3323</span>81.10(7)<span style='mso-spacerun:yes'>   </span>74.63(11)<span
3324style='mso-spacerun:yes'>   </span>58.76(12)<span style='mso-spacerun:yes'>   
3325</span>77.50(6)<span style='mso-spacerun:yes'>   </span>135.15(12)<o:p></o:p></span></p>
3326
3327<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3328
3329<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3330style='mso-spacerun:yes'> </span>Distances &amp; angles for P3 at<span
3331style='mso-spacerun:yes'>      </span>0.39715<span
3332style='mso-spacerun:yes'>     </span>0.36781<span style='mso-spacerun:yes'>    
3333</span>0.25<o:p></o:p></span></p>
3334
3335<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3336
3337<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3338style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3339</span>cell <span class=GramE>+(</span>sym. op.)<span
3340style='mso-spacerun:yes'>      </span>dist.<span
3341style='mso-spacerun:yes'>       </span>O5<span
3342style='mso-spacerun:yes'>          </span>O6<span
3343style='mso-spacerun:yes'>          </span>O7<o:p></o:p></span></p>
3344
3345<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3346style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3347</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3348</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3349style='mso-spacerun:yes'>   </span>1.548(4)<o:p></o:p></span></p>
3350
3351<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3352style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3353</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3354</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3355style='mso-spacerun:yes'>   </span>1.569(4)<span style='mso-spacerun:yes'>  
3356</span>110.37(23)<o:p></o:p></span></p>
3357
3358<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3359style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3360</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3361</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3362style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
3363</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<o:p></o:p></span></p>
3364
3365<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3366style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3367</span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
3368</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
3369style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
3370</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<span
3371style='mso-spacerun:yes'>  </span>108.74(23)<o:p></o:p></span></p>
3372
3373<p class=MsoNormal><span class=GramE>which</span> is probably more reasonable.</p>
3374
3375<p class=MsoNormal>This concludes this tutorial for Rietveld refinement of <span
3376class=SpellE>fluroapatite</span>.</p>
3377
3378<p class=MsoNormal style='margin-left:.25in'><o:p>&nbsp;</o:p></p>
3379
3380<p class=MsoNormal style='margin-left:.25in'><o:p>&nbsp;</o:p></p>
3381
3382</div>
3383
3384</body>
3385
3386</html>
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