source: Tutorials/LabData/Laboratory X.htm @ 2390

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412  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
413  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
414  <w:LsdException Locked="false" Priority="34" QFormat="true"
415   Name="List Paragraph"/>
416  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
417  <w:LsdException Locked="false" Priority="30" QFormat="true"
418   Name="Intense Quote"/>
419  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
420  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
421  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
422  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
423  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
424  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
425  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
426  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
427  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
428  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
429  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
430  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
431  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
432  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
433  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
434  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
435  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
436  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
437  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
438  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
439  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
440  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
441  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
442  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
443  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
444  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
445  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
446  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
447  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
448  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
449  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
450  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
451  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
452  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
453  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
454  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
455  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
456  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
457  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
458  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
459  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
460  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
461  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
462  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
463  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
464  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
465  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
466  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
467  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
468  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
469  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
470  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
471  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
472  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
473  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
474  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
475  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
476  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
477  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
478  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
479  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
480  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
481  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
482  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
483  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
484  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
485  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
486  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
487  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
488  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
489  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
490  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
491  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
492  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
493  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
494  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
495  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
496  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
497  <w:LsdException Locked="false" Priority="19" QFormat="true"
498   Name="Subtle Emphasis"/>
499  <w:LsdException Locked="false" Priority="21" QFormat="true"
500   Name="Intense Emphasis"/>
501  <w:LsdException Locked="false" Priority="31" QFormat="true"
502   Name="Subtle Reference"/>
503  <w:LsdException Locked="false" Priority="32" QFormat="true"
504   Name="Intense Reference"/>
505  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
506  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
507   UnhideWhenUsed="true" Name="Bibliography"/>
508  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
509   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
510  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
511  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
512  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
513  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
514  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
515  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
516  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
517  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
518  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
519  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
520  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
521  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
522  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
523  <w:LsdException Locked="false" Priority="46"
524   Name="Grid Table 1 Light Accent 1"/>
525  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
526  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
527  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
528  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
529  <w:LsdException Locked="false" Priority="51"
530   Name="Grid Table 6 Colorful Accent 1"/>
531  <w:LsdException Locked="false" Priority="52"
532   Name="Grid Table 7 Colorful Accent 1"/>
533  <w:LsdException Locked="false" Priority="46"
534   Name="Grid Table 1 Light Accent 2"/>
535  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
536  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
537  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
538  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
539  <w:LsdException Locked="false" Priority="51"
540   Name="Grid Table 6 Colorful Accent 2"/>
541  <w:LsdException Locked="false" Priority="52"
542   Name="Grid Table 7 Colorful Accent 2"/>
543  <w:LsdException Locked="false" Priority="46"
544   Name="Grid Table 1 Light Accent 3"/>
545  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
546  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
547  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
548  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
549  <w:LsdException Locked="false" Priority="51"
550   Name="Grid Table 6 Colorful Accent 3"/>
551  <w:LsdException Locked="false" Priority="52"
552   Name="Grid Table 7 Colorful Accent 3"/>
553  <w:LsdException Locked="false" Priority="46"
554   Name="Grid Table 1 Light Accent 4"/>
555  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
556  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
557  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
558  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
559  <w:LsdException Locked="false" Priority="51"
560   Name="Grid Table 6 Colorful Accent 4"/>
561  <w:LsdException Locked="false" Priority="52"
562   Name="Grid Table 7 Colorful Accent 4"/>
563  <w:LsdException Locked="false" Priority="46"
564   Name="Grid Table 1 Light Accent 5"/>
565  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
566  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
567  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
568  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
569  <w:LsdException Locked="false" Priority="51"
570   Name="Grid Table 6 Colorful Accent 5"/>
571  <w:LsdException Locked="false" Priority="52"
572   Name="Grid Table 7 Colorful Accent 5"/>
573  <w:LsdException Locked="false" Priority="46"
574   Name="Grid Table 1 Light Accent 6"/>
575  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
576  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
577  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
578  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
579  <w:LsdException Locked="false" Priority="51"
580   Name="Grid Table 6 Colorful Accent 6"/>
581  <w:LsdException Locked="false" Priority="52"
582   Name="Grid Table 7 Colorful Accent 6"/>
583  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
584  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
585  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
586  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
587  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
588  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
589  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
590  <w:LsdException Locked="false" Priority="46"
591   Name="List Table 1 Light Accent 1"/>
592  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
593  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
594  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
595  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
596  <w:LsdException Locked="false" Priority="51"
597   Name="List Table 6 Colorful Accent 1"/>
598  <w:LsdException Locked="false" Priority="52"
599   Name="List Table 7 Colorful Accent 1"/>
600  <w:LsdException Locked="false" Priority="46"
601   Name="List Table 1 Light Accent 2"/>
602  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
603  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
604  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
605  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
606  <w:LsdException Locked="false" Priority="51"
607   Name="List Table 6 Colorful Accent 2"/>
608  <w:LsdException Locked="false" Priority="52"
609   Name="List Table 7 Colorful Accent 2"/>
610  <w:LsdException Locked="false" Priority="46"
611   Name="List Table 1 Light Accent 3"/>
612  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
613  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
614  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
615  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
616  <w:LsdException Locked="false" Priority="51"
617   Name="List Table 6 Colorful Accent 3"/>
618  <w:LsdException Locked="false" Priority="52"
619   Name="List Table 7 Colorful Accent 3"/>
620  <w:LsdException Locked="false" Priority="46"
621   Name="List Table 1 Light Accent 4"/>
622  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
623  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
624  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
625  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
626  <w:LsdException Locked="false" Priority="51"
627   Name="List Table 6 Colorful Accent 4"/>
628  <w:LsdException Locked="false" Priority="52"
629   Name="List Table 7 Colorful Accent 4"/>
630  <w:LsdException Locked="false" Priority="46"
631   Name="List Table 1 Light Accent 5"/>
632  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
633  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
634  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
635  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
636  <w:LsdException Locked="false" Priority="51"
637   Name="List Table 6 Colorful Accent 5"/>
638  <w:LsdException Locked="false" Priority="52"
639   Name="List Table 7 Colorful Accent 5"/>
640  <w:LsdException Locked="false" Priority="46"
641   Name="List Table 1 Light Accent 6"/>
642  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
643  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
644  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
645  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
646  <w:LsdException Locked="false" Priority="51"
647   Name="List Table 6 Colorful Accent 6"/>
648  <w:LsdException Locked="false" Priority="52"
649   Name="List Table 7 Colorful Accent 6"/>
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787a:visited, span.MsoHyperlinkFollowed
788        {mso-style-noshow:yes;
789        mso-style-priority:99;
790        color:purple;
791        text-decoration:underline;
792        text-underline:single;}
793p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
794        {mso-style-noshow:yes;
795        mso-style-priority:99;
796        mso-style-link:"Document Map Char";
797        margin:0in;
798        margin-bottom:.0001pt;
799        mso-pagination:widow-orphan;
800        font-size:8.0pt;
801        font-family:"Tahoma",sans-serif;
802        mso-fareast-font-family:"Times New Roman";
803        mso-fareast-theme-font:minor-fareast;}
804p
805        {mso-style-noshow:yes;
806        mso-style-priority:99;
807        mso-margin-top-alt:auto;
808        margin-right:0in;
809        mso-margin-bottom-alt:auto;
810        margin-left:0in;
811        mso-pagination:widow-orphan;
812        font-size:12.0pt;
813        font-family:"Times New Roman",serif;
814        mso-fareast-font-family:"Times New Roman";
815        mso-fareast-theme-font:minor-fareast;}
816pre
817        {mso-style-noshow:yes;
818        mso-style-priority:99;
819        mso-style-link:"HTML Preformatted Char";
820        margin:0in;
821        margin-bottom:.0001pt;
822        mso-pagination:widow-orphan;
823        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;
824        font-size:10.0pt;
825        font-family:"Courier New";
826        mso-fareast-font-family:"Times New Roman";}
827p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
828        {mso-style-noshow:yes;
829        mso-style-priority:99;
830        mso-style-link:"Balloon Text Char";
831        margin:0in;
832        margin-bottom:.0001pt;
833        mso-pagination:widow-orphan;
834        font-size:8.0pt;
835        font-family:"Tahoma",sans-serif;
836        mso-fareast-font-family:"Times New Roman";
837        mso-fareast-theme-font:minor-fareast;}
838span.MsoPlaceholderText
839        {mso-style-noshow:yes;
840        mso-style-priority:99;
841        mso-style-unhide:no;
842        color:gray;}
843p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
844        {mso-style-noshow:yes;
845        mso-style-priority:1;
846        mso-style-unhide:no;
847        mso-style-qformat:yes;
848        mso-style-parent:"";
849        margin:0in;
850        margin-bottom:.0001pt;
851        mso-pagination:widow-orphan;
852        font-size:12.0pt;
853        font-family:"Times New Roman",serif;
854        mso-fareast-font-family:"Times New Roman";
855        mso-fareast-theme-font:minor-fareast;}
856p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
857        {mso-style-noshow:yes;
858        mso-style-priority:34;
859        mso-style-unhide:no;
860        mso-style-qformat:yes;
861        margin-top:0in;
862        margin-right:0in;
863        margin-bottom:0in;
864        margin-left:.5in;
865        margin-bottom:.0001pt;
866        mso-add-space:auto;
867        mso-pagination:widow-orphan;
868        font-size:12.0pt;
869        font-family:"Times New Roman",serif;
870        mso-fareast-font-family:"Times New Roman";
871        mso-fareast-theme-font:minor-fareast;}
872p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
873        {mso-style-noshow:yes;
874        mso-style-priority:34;
875        mso-style-unhide:no;
876        mso-style-qformat:yes;
877        mso-style-type:export-only;
878        margin-top:0in;
879        margin-right:0in;
880        margin-bottom:0in;
881        margin-left:.5in;
882        margin-bottom:.0001pt;
883        mso-add-space:auto;
884        mso-pagination:widow-orphan;
885        font-size:12.0pt;
886        font-family:"Times New Roman",serif;
887        mso-fareast-font-family:"Times New Roman";
888        mso-fareast-theme-font:minor-fareast;}
889p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
890        {mso-style-noshow:yes;
891        mso-style-priority:34;
892        mso-style-unhide:no;
893        mso-style-qformat:yes;
894        mso-style-type:export-only;
895        margin-top:0in;
896        margin-right:0in;
897        margin-bottom:0in;
898        margin-left:.5in;
899        margin-bottom:.0001pt;
900        mso-add-space:auto;
901        mso-pagination:widow-orphan;
902        font-size:12.0pt;
903        font-family:"Times New Roman",serif;
904        mso-fareast-font-family:"Times New Roman";
905        mso-fareast-theme-font:minor-fareast;}
906p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
907        {mso-style-noshow:yes;
908        mso-style-priority:34;
909        mso-style-unhide:no;
910        mso-style-qformat:yes;
911        mso-style-type:export-only;
912        margin-top:0in;
913        margin-right:0in;
914        margin-bottom:0in;
915        margin-left:.5in;
916        margin-bottom:.0001pt;
917        mso-add-space:auto;
918        mso-pagination:widow-orphan;
919        font-size:12.0pt;
920        font-family:"Times New Roman",serif;
921        mso-fareast-font-family:"Times New Roman";
922        mso-fareast-theme-font:minor-fareast;}
923span.MsoIntenseReference
924        {mso-style-priority:32;
925        mso-style-unhide:no;
926        mso-style-qformat:yes;
927        font-variant:small-caps;
928        color:#C0504D;
929        mso-themecolor:accent2;
930        letter-spacing:.25pt;
931        font-weight:bold;
932        text-decoration:underline;
933        text-underline:single;}
934span.Heading1Char
935        {mso-style-name:"Heading 1 Char";
936        mso-style-priority:9;
937        mso-style-unhide:no;
938        mso-style-locked:yes;
939        mso-style-link:"Heading 1";
940        mso-ansi-font-size:24.0pt;
941        mso-bidi-font-size:24.0pt;
942        font-family:"Times New Roman",serif;
943        mso-ascii-font-family:"Times New Roman";
944        mso-fareast-font-family:"Times New Roman";
945        mso-fareast-theme-font:minor-fareast;
946        mso-hansi-font-family:"Times New Roman";
947        mso-bidi-font-family:"Times New Roman";
948        mso-font-kerning:18.0pt;
949        font-weight:bold;}
950span.Heading2Char
951        {mso-style-name:"Heading 2 Char";
952        mso-style-noshow:yes;
953        mso-style-priority:9;
954        mso-style-unhide:no;
955        mso-style-locked:yes;
956        mso-style-link:"Heading 2";
957        mso-ansi-font-size:18.0pt;
958        mso-bidi-font-size:18.0pt;
959        font-family:"Times New Roman",serif;
960        mso-ascii-font-family:"Times New Roman";
961        mso-fareast-font-family:"Times New Roman";
962        mso-fareast-theme-font:minor-fareast;
963        mso-hansi-font-family:"Times New Roman";
964        mso-bidi-font-family:"Times New Roman";
965        font-weight:bold;}
966span.Heading3Char
967        {mso-style-name:"Heading 3 Char";
968        mso-style-noshow:yes;
969        mso-style-priority:9;
970        mso-style-unhide:no;
971        mso-style-locked:yes;
972        mso-style-link:"Heading 3";
973        mso-ansi-font-size:13.5pt;
974        mso-bidi-font-size:13.5pt;
975        font-family:"Times New Roman",serif;
976        mso-ascii-font-family:"Times New Roman";
977        mso-fareast-font-family:"Times New Roman";
978        mso-fareast-theme-font:minor-fareast;
979        mso-hansi-font-family:"Times New Roman";
980        mso-bidi-font-family:"Times New Roman";
981        font-weight:bold;}
982span.Heading4Char
983        {mso-style-name:"Heading 4 Char";
984        mso-style-noshow:yes;
985        mso-style-priority:9;
986        mso-style-unhide:no;
987        mso-style-locked:yes;
988        mso-style-link:"Heading 4";
989        mso-ansi-font-size:13.0pt;
990        mso-bidi-font-size:13.0pt;
991        font-family:"Cambria",serif;
992        mso-ascii-font-family:Cambria;
993        mso-ascii-theme-font:major-latin;
994        mso-fareast-font-family:"Times New Roman";
995        mso-fareast-theme-font:major-fareast;
996        mso-hansi-font-family:Cambria;
997        mso-hansi-theme-font:major-latin;
998        mso-bidi-font-family:"Times New Roman";
999        mso-bidi-theme-font:major-bidi;
1000        color:#4F81BD;
1001        mso-themecolor:accent1;
1002        font-weight:bold;
1003        font-style:italic;}
1004span.Heading5Char
1005        {mso-style-name:"Heading 5 Char";
1006        mso-style-noshow:yes;
1007        mso-style-priority:9;
1008        mso-style-unhide:no;
1009        mso-style-locked:yes;
1010        mso-style-link:"Heading 5";
1011        mso-ansi-font-size:12.0pt;
1012        mso-bidi-font-size:12.0pt;
1013        font-family:"Times New Roman",serif;
1014        mso-ascii-font-family:"Times New Roman";
1015        mso-fareast-font-family:"Times New Roman";
1016        mso-fareast-theme-font:minor-fareast;
1017        mso-hansi-font-family:"Times New Roman";
1018        mso-bidi-font-family:"Times New Roman";
1019        color:#4F4FFF;
1020        font-weight:bold;}
1021span.HTMLPreformattedChar
1022        {mso-style-name:"HTML Preformatted Char";
1023        mso-style-noshow:yes;
1024        mso-style-priority:99;
1025        mso-style-unhide:no;
1026        mso-style-locked:yes;
1027        mso-style-link:"HTML Preformatted";
1028        font-family:"Courier New";
1029        mso-ascii-font-family:"Courier New";
1030        mso-fareast-font-family:"Times New Roman";
1031        mso-hansi-font-family:"Courier New";
1032        mso-bidi-font-family:"Courier New";}
1033p.msonormal0, li.msonormal0, div.msonormal0
1034        {mso-style-name:msonormal;
1035        mso-style-noshow:yes;
1036        mso-style-priority:99;
1037        mso-style-unhide:no;
1038        mso-margin-top-alt:auto;
1039        margin-right:0in;
1040        mso-margin-bottom-alt:auto;
1041        margin-left:0in;
1042        mso-pagination:widow-orphan;
1043        font-size:12.0pt;
1044        font-family:"Times New Roman",serif;
1045        mso-fareast-font-family:"Times New Roman";
1046        mso-fareast-theme-font:minor-fareast;}
1047span.DocumentMapChar
1048        {mso-style-name:"Document Map Char";
1049        mso-style-noshow:yes;
1050        mso-style-priority:99;
1051        mso-style-unhide:no;
1052        mso-style-locked:yes;
1053        mso-style-link:"Document Map";
1054        mso-ansi-font-size:8.0pt;
1055        mso-bidi-font-size:8.0pt;
1056        font-family:"Tahoma",sans-serif;
1057        mso-ascii-font-family:Tahoma;
1058        mso-fareast-font-family:"Times New Roman";
1059        mso-fareast-theme-font:minor-fareast;
1060        mso-hansi-font-family:Tahoma;
1061        mso-bidi-font-family:Tahoma;}
1062span.BalloonTextChar
1063        {mso-style-name:"Balloon Text Char";
1064        mso-style-noshow:yes;
1065        mso-style-priority:99;
1066        mso-style-unhide:no;
1067        mso-style-locked:yes;
1068        mso-style-link:"Balloon Text";
1069        mso-ansi-font-size:8.0pt;
1070        mso-bidi-font-size:8.0pt;
1071        font-family:"Tahoma",sans-serif;
1072        mso-ascii-font-family:Tahoma;
1073        mso-fareast-font-family:"Times New Roman";
1074        mso-fareast-theme-font:minor-fareast;
1075        mso-hansi-font-family:Tahoma;
1076        mso-bidi-font-family:Tahoma;}
1077.MsoChpDefault
1078        {mso-style-type:export-only;
1079        mso-default-props:yes;
1080        font-size:10.0pt;
1081        mso-ansi-font-size:10.0pt;
1082        mso-bidi-font-size:10.0pt;
1083        font-family:"Calibri",sans-serif;
1084        mso-ascii-font-family:Calibri;
1085        mso-ascii-theme-font:minor-latin;
1086        mso-fareast-font-family:Calibri;
1087        mso-fareast-theme-font:minor-latin;
1088        mso-hansi-font-family:Calibri;
1089        mso-hansi-theme-font:minor-latin;
1090        mso-bidi-font-family:"Times New Roman";
1091        mso-bidi-theme-font:minor-bidi;}
1092@page WordSection1
1093        {size:8.5in 11.0in;
1094        margin:1.0in 1.0in 1.0in 1.0in;
1095        mso-header-margin:.5in;
1096        mso-footer-margin:.5in;
1097        mso-paper-source:0;}
1098div.WordSection1
1099        {page:WordSection1;}
1100 /* List Definitions */
1101 @list l0
1102        {mso-list-id:72943423;
1103        mso-list-type:hybrid;
1104        mso-list-template-ids:596828552 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1105@list l0:level1
1106        {mso-level-tab-stop:none;
1107        mso-level-number-position:left;
1108        text-indent:-.25in;}
1109@list l0:level2
1110        {mso-level-number-format:alpha-lower;
1111        mso-level-tab-stop:none;
1112        mso-level-number-position:left;
1113        text-indent:-.25in;}
1114@list l0:level3
1115        {mso-level-number-format:roman-lower;
1116        mso-level-tab-stop:none;
1117        mso-level-number-position:right;
1118        text-indent:-9.0pt;}
1119@list l0:level4
1120        {mso-level-tab-stop:none;
1121        mso-level-number-position:left;
1122        text-indent:-.25in;}
1123@list l0:level5
1124        {mso-level-number-format:alpha-lower;
1125        mso-level-tab-stop:none;
1126        mso-level-number-position:left;
1127        text-indent:-.25in;}
1128@list l0:level6
1129        {mso-level-number-format:roman-lower;
1130        mso-level-tab-stop:none;
1131        mso-level-number-position:right;
1132        text-indent:-9.0pt;}
1133@list l0:level7
1134        {mso-level-tab-stop:none;
1135        mso-level-number-position:left;
1136        text-indent:-.25in;}
1137@list l0:level8
1138        {mso-level-number-format:alpha-lower;
1139        mso-level-tab-stop:none;
1140        mso-level-number-position:left;
1141        text-indent:-.25in;}
1142@list l0:level9
1143        {mso-level-number-format:roman-lower;
1144        mso-level-tab-stop:none;
1145        mso-level-number-position:right;
1146        text-indent:-9.0pt;}
1147@list l1
1148        {mso-list-id:224948912;
1149        mso-list-type:hybrid;
1150        mso-list-template-ids:1354009666 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1151@list l1:level1
1152        {mso-level-tab-stop:none;
1153        mso-level-number-position:left;
1154        text-indent:-.25in;}
1155@list l1:level2
1156        {mso-level-number-format:alpha-lower;
1157        mso-level-tab-stop:none;
1158        mso-level-number-position:left;
1159        text-indent:-.25in;}
1160@list l1:level3
1161        {mso-level-number-format:roman-lower;
1162        mso-level-tab-stop:none;
1163        mso-level-number-position:right;
1164        text-indent:-9.0pt;}
1165@list l1:level4
1166        {mso-level-tab-stop:none;
1167        mso-level-number-position:left;
1168        text-indent:-.25in;}
1169@list l1:level5
1170        {mso-level-number-format:alpha-lower;
1171        mso-level-tab-stop:none;
1172        mso-level-number-position:left;
1173        text-indent:-.25in;}
1174@list l1:level6
1175        {mso-level-number-format:roman-lower;
1176        mso-level-tab-stop:none;
1177        mso-level-number-position:right;
1178        text-indent:-9.0pt;}
1179@list l1:level7
1180        {mso-level-tab-stop:none;
1181        mso-level-number-position:left;
1182        text-indent:-.25in;}
1183@list l1:level8
1184        {mso-level-number-format:alpha-lower;
1185        mso-level-tab-stop:none;
1186        mso-level-number-position:left;
1187        text-indent:-.25in;}
1188@list l1:level9
1189        {mso-level-number-format:roman-lower;
1190        mso-level-tab-stop:none;
1191        mso-level-number-position:right;
1192        text-indent:-9.0pt;}
1193@list l2
1194        {mso-list-id:608973138;
1195        mso-list-type:hybrid;
1196        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1197@list l2:level1
1198        {mso-level-tab-stop:none;
1199        mso-level-number-position:left;
1200        text-indent:-.25in;}
1201@list l2:level2
1202        {mso-level-number-format:alpha-lower;
1203        mso-level-tab-stop:none;
1204        mso-level-number-position:left;
1205        text-indent:-.25in;}
1206@list l2:level3
1207        {mso-level-number-format:roman-lower;
1208        mso-level-tab-stop:none;
1209        mso-level-number-position:right;
1210        text-indent:-9.0pt;}
1211@list l2:level4
1212        {mso-level-tab-stop:none;
1213        mso-level-number-position:left;
1214        text-indent:-.25in;}
1215@list l2:level5
1216        {mso-level-number-format:alpha-lower;
1217        mso-level-tab-stop:none;
1218        mso-level-number-position:left;
1219        text-indent:-.25in;}
1220@list l2:level6
1221        {mso-level-number-format:roman-lower;
1222        mso-level-tab-stop:none;
1223        mso-level-number-position:right;
1224        text-indent:-9.0pt;}
1225@list l2:level7
1226        {mso-level-tab-stop:none;
1227        mso-level-number-position:left;
1228        text-indent:-.25in;}
1229@list l2:level8
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1293
1294<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1295
1296<div class=WordSection1>
1297
1298<h1><strong><span style='mso-bidi-font-weight:normal'>Laboratory X-ray Powder
1299Data - Fluroapatite</span><o:p></o:p></strong></h1>
1300
1301<p class=MsoNormal>In this tutorial you will refine the structure of
1302fluoroapatite, Ca<sub>5</sub>F(PO<sub>4</sub>)<sub>3</sub>, using constant
1303wavelength laboratory X-ray powder diffraction data. At the completion of the
1304refinement you will then prepare a drawing of the fluoroapatite structure. The
1305structure is hexagonal with four different kinds of atoms spread over seven
1306different sites. The data was taken on a conventional Bragg-Brentano powder
1307diffractometer using CuK<sub><span style='font-family:Symbol'>a</span></sub>
1308radiation.</p>
1309
1310<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1311
1312<p class=MsoNormal>We suggest that you do the <b style='mso-bidi-font-weight:
1313normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1314minor-latin;mso-hansi-theme-font:minor-latin'>Neutron CW Powder Data</span></b>
1315exercise first before doing this one. Some things are covered there in more
1316detail that we will not cover here.</p>
1317
1318<h2>Step 1: read in the data file</h2>
1319
1320<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1321style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1322style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1323the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1324mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1325Calibri;mso-bidi-theme-font:minor-latin'>Import/Import Powder Data/from GSAS
1326file</span></b> menu item to read the data file into GSAS-II. This read option
1327is set to read any of the powder data formats (except neutron TOF time map
1328files) defined for GSAS (angles in centidegrees). The <b style='mso-bidi-font-weight:
1329normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1330minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1331mso-bidi-theme-font:minor-latin'>xye</span></b> format (angles in degrees) used
1332by Topas, etc. can also be read via the <b style='mso-bidi-font-weight:normal'><span
1333style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1334mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1335minor-latin'>Import/Import Powder Data</span></b> menus.<span
1336style='mso-spacerun:yes'>  </span>Change the file directory to <b
1337style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1338mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1339Calibri;mso-bidi-theme-font:minor-latin'>LabData/data</span></b><span
1340style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1341mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1342minor-latin'> to find the file; you will need to change the file type to <b
1343style='mso-bidi-font-weight:normal'>any file (*.*)</b> to find the desired
1344file.</span></p>
1345
1346<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1347style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1348style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1349the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1350mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1351Calibri;mso-bidi-theme-font:minor-latin'>FAP.XRA</span></b><span
1352style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1353mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1354minor-latin'> data</span> file in the first dialog and press <b
1355style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1356mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1357Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
1358Dialog box asking <b style='mso-bidi-font-weight:normal'><span
1359style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1360mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1361minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
1362normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1363minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1364mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
1365
1366<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1367style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1368style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1369the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1370mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1371Calibri;mso-bidi-theme-font:minor-latin'>INST_XRY.PRM</span></b> instrument
1372parameter file in the second dialog and press <b style='mso-bidi-font-weight:
1373normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1374minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1375mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
1376
1377<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
1378style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1379mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1380minor-latin'>GSAS-II data tree</span></b> window will have several entries and
1381the plot window will show the powder pattern</p>
1382
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1408
1409<h2>Step 2: Create the phase</h2>
1410
1411<p class=MsoNormal>For this step we will take advantage of having an old GSAS
1412experiment file with all the parameters for fluroapatite otherwise you’ll have
1413to follow the steps used for the <a href="Neutron%20CW%20Powder%20Data.htm">CW
1414neutron example on garnet</a> with the following information:</p>
1415
1416<p class=MsoNormal>Phase name = ‘fap’, Space group = P 63/m, unit cell a =
14179.372, c = 6.886</p>
1418
1419<p class=MsoNormal>Atom coordinates:</p>
1420
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1550  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1551  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1552  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1553  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1554  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1555  mso-add-space:auto;text-align:center'>0.0</p>
1556  </td>
1557  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1558  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1559  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1560  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1561  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1562  mso-add-space:auto;text-align:center'>0.25</p>
1563  </td>
1564 </tr>
1565 <tr style='mso-yfti-irow:5'>
1566  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1567  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1568  padding:0in 5.4pt 0in 5.4pt'>
1569  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1570  mso-add-space:auto;text-align:center'>O</p>
1571  </td>
1572  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1573  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1574  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1575  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1576  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1577  mso-add-space:auto;text-align:center'>0.325</p>
1578  </td>
1579  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1580  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1581  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1582  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1583  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1584  mso-add-space:auto;text-align:center'>0.485</p>
1585  </td>
1586  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1587  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1588  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1589  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1590  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1591  mso-add-space:auto;text-align:center'>0.25</p>
1592  </td>
1593 </tr>
1594 <tr style='mso-yfti-irow:6'>
1595  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1596  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1597  padding:0in 5.4pt 0in 5.4pt'>
1598  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1599  mso-add-space:auto;text-align:center'>O</p>
1600  </td>
1601  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1602  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1603  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1604  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1605  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1606  mso-add-space:auto;text-align:center'>0.591</p>
1607  </td>
1608  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1609  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1610  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1611  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1612  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1613  mso-add-space:auto;text-align:center'>0.469</p>
1614  </td>
1615  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1616  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1617  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1618  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1619  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1620  mso-add-space:auto;text-align:center'>0.25</p>
1621  </td>
1622 </tr>
1623 <tr style='mso-yfti-irow:7;mso-yfti-lastrow:yes'>
1624  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1625  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1626  padding:0in 5.4pt 0in 5.4pt'>
1627  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1628  mso-add-space:auto;text-align:center'>O</p>
1629  </td>
1630  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1631  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1632  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1633  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1634  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1635  mso-add-space:auto;text-align:center'>0.340</p>
1636  </td>
1637  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1638  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1639  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1640  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1641  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1642  mso-add-space:auto;text-align:center'>0.258</p>
1643  </td>
1644  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1645  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1646  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1647  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1648  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1649  mso-add-space:auto;text-align:center'>0.07</p>
1650  </td>
1651 </tr>
1652</table>
1653
1654<p class=MsoNormal>To import the fluroapatite phase information from the file
1655FAP.EXP use the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1656"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1657minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Import/Import
1658Phase menu</span></b> menu to see a pulldown menu. Select <b style='mso-bidi-font-weight:
1659normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1660minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1661mso-bidi-theme-font:minor-latin'>from GSAS .EXP file. </span></b>The file
1662selection dialog will still be set to the directory the data was found; click
1663on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1664mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1665Calibri;mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b> and <b
1666style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1667mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1668Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b> to open it. You will
1669see an <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1670mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is this the
1671file you want?</span></b> dialog; press <b style='mso-bidi-font-weight:normal'><span
1672style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1673mso-hansi-theme-font:minor-latin'>Yes</span></b> to proceed. A small dialog box
1674with a phase name of ‘<b style='mso-bidi-font-weight:normal'><span
1675style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1676mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1677minor-latin'>fap</span></b>’ will appear. We didn’t change it so press <b
1678style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1679mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1680Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b> to accept it. Next an <b
1681style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1682mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Add
1683histogram(s)</span></b> dialog will appear; select the <b style='mso-bidi-font-weight:
1684normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1685minor-latin;mso-hansi-theme-font:minor-latin'>PWDR FAP.XRA</span></b> item and
1686press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1687mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.</p>
1688
1689<h2>Step 3 First view of the general phase information</h2>
1690
1691<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1692style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1693mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1694minor-latin'>GSAS-II data tree</span></b> should now have a <b
1695style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1696mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1697Calibri;mso-bidi-theme-font:minor-latin'>Phase</span></b> entry of <b
1698style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1699mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1700Calibri;mso-bidi-theme-font:minor-latin'>fap</span></b>. Select it.to view the
1701fap phase information</p>
1702
1703<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1704 id="Picture_x0020_6" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:487.5pt;
1705 height:375pt;visibility:visible;mso-wrap-style:square'>
1706 <v:imagedata src="Laboratory%20X_files/image002.png" o:title=""/>
1707</v:shape><![endif]--><![if !vml]><img border=0 width=650 height=500
1708src="Laboratory%20X_files/image002.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1709
1710<p class=MsoNormal>You can see that the number of each kind of atom gives 2
1711formula units per cell. The <b style='mso-bidi-font-weight:normal'><span
1712style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1713mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1714minor-latin'>Data</span></b> tab will show the sample broadening information,
1715etc. associated with the powder data set we just loaded.</p>
1716
1717<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1718 id="Picture_x0020_22" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:342.75pt;
1719 height:375pt;visibility:visible;mso-wrap-style:square'>
1720 <v:imagedata src="Laboratory%20X_files/image003.png" o:title=""/>
1721</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=500
1722src="Laboratory%20X_files/image003.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1723
1724<p class=MsoNormal>We will return to this window later when we consider the
1725effect of crystallite size and mustrain broadening.</p>
1726
1727<h2>Step 4: Adjust background parameterization</h2>
1728
1729<p class=MsoNormal>You may have noticed that the background in this powder
1730pattern rises significantly at low angles; there is also a less apparent rise
1731at the high angle end as well. The default background function doesn’t handle
1732this very well so find the <b style='mso-bidi-font-weight:normal'><span
1733style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1734mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1735minor-latin'>Background</span></b> item under <b style='mso-bidi-font-weight:
1736normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1737minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1738mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1</span></b> in the <b
1739style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1740mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1741Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and press
1742it. The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1743mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1744Calibri;mso-bidi-theme-font:minor-latin'>Background</span></b> window will
1745appear</p>
1746
1747<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1748 id="Picture_x0020_3" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:294pt;
1749 height:141pt;visibility:visible;mso-wrap-style:square'>
1750 <v:imagedata src="Laboratory%20X_files/image004.png" o:title=""/>
1751</v:shape><![endif]--><![if !vml]><img border=0 width=392 height=188
1752src="Laboratory%20X_files/image004.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1753
1754<p class=MsoNormal>Change the background function to <b style='mso-bidi-font-weight:
1755normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1756minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1757mso-bidi-theme-font:minor-latin'>log interpolate</span></b> and the number of
1758coefficients to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1759"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1760minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>9. </span></b>This
1761will put background points at the two limits and at equal spaces in log(2<span
1762style='font-family:Symbol'>Q</span>) in between so there are more where the
1763background is changing most rapidly. A linear interpolation is then used to
1764compute the background for all points in the pattern during the Rietveld
1765refinement.</p>
1766
1767<h2>Step 5 1<sup>st</sup> Rietveld refinement</h2>
1768
1769<p class=MsoNormal>You are now ready for the 1<sup>st</sup> Rietveld
1770refinement; the histogram scale (found in <b style='mso-bidi-font-weight:normal'><span
1771style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1772mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1773minor-latin'>Sample Parameters</span></b>) and background will be refined.
1774Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1775mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1776Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> in the <b
1777style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1778mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1779Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> menu. You
1780will be asked for a project file name, we used ‘f<b style='mso-bidi-font-weight:
1781normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1782minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1783mso-bidi-theme-font:minor-latin'>ap</span></b>’ and made the file <b
1784style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1785mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1786Calibri;mso-bidi-theme-font:minor-latin'>fap.gpx</span></b>. The refinement
1787proceeds and when complete (Rwp ~45.2%) a small dialog box will appear asking <b
1788style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1789mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1790Calibri;mso-bidi-theme-font:minor-latin'>Load new result?</span></b> 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-font-family:
1793Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>; the windows will be
1794updated and a new plot is displayed.</p>
1795
1796<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1797 id="Picture_x0020_24" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
1798 height:450pt;visibility:visible;mso-wrap-style:square'>
1799 <v:imagedata src="Laboratory%20X_files/image005.png" o:title=""/>
1800</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1801src="Laboratory%20X_files/image005.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
1802
1803<p class=MsoNormal>Expanding the plot shows that much of the difference is that
1804the calculated peaks are out of place. This is due to lattice parameters and
1805also that in this Bragg-Brentano experiment the sample position is offset from
1806the focusing circle. <b style='mso-bidi-font-weight:normal'>Important</b>: this
1807is the most likely reason for peaks displacement errors in laboratory data, not
1808the zero point. The lattice parameter flag is on the <b style='mso-bidi-font-weight:
1809normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1810minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1811mso-bidi-theme-font:minor-latin'>General</span></b> tab for the <b
1812style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1813mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1814Calibri;mso-bidi-theme-font:minor-latin'>Phase</span></b> <b style='mso-bidi-font-weight:
1815normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1816minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1817mso-bidi-theme-font:minor-latin'>fap</span></b> and the sample displacement is
1818found on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1819"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1820minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Sample
1821Parameters</span></b> item under <b style='mso-bidi-font-weight:normal'><span
1822style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1823mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1824minor-latin'>PWDR FAP.XRA: BANK1 </span></b>in 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-font-family:Calibri;
1827mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. Go to both
1828places and set those flags; make sure that the <b style='mso-bidi-font-weight:
1829normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1830minor-latin;mso-hansi-theme-font:minor-latin'>Diffractometer type</span></b> is
1831<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1832mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Bragg-Brentano</span></b>.</p>
1833
1834<h2>Step 6 2<sup>nd</sup> Rietveld refinement</h2>
1835
1836<p class=MsoNormal>Now do the Rietveld refinement by <b style='mso-bidi-font-weight:
1837normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1838minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1839mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu on <b
1840style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1841mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1842Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.
1843The plot will be</p>
1844
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1854 mso-wrap-distance-bottom:0;mso-position-horizontal:absolute;
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1856 mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0;
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1888" stroked="f"/><![endif]--><![if !vml]><span style='mso-ignore:vglayout;
1889position:absolute;z-index:251659264;margin-left:318px;margin-top:115px;
1890width:252px;height:218px'>
1891
1892<table cellpadding=0 cellspacing=0>
1893 <tr>
1894  <td width=252 height=218 bgcolor=white style='vertical-align:top;background:
1895  white'><![endif]><![if !mso]><span style='position:absolute;mso-ignore:vglayout;
1896  z-index:251659264'>
1897  <table cellpadding=0 cellspacing=0 width="100%">
1898   <tr>
1899    <td><![endif]>
1900    <div v:shape="Text_x0020_Box_x0020_2" style='padding:3.6pt 7.2pt 3.6pt 7.2pt'
1901    class=shape>
1902    <p class=MsoNormal><span style='font-size:10.0pt;font-family:"Calibri",sans-serif;
1903    mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;
1904    mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;
1905    mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi;
1906    mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_i1025"
1907     type="#_x0000_t75" style='width:125.25pt;height:145.5pt;visibility:visible;
1908     mso-wrap-style:square'>
1909     <v:imagedata src="Laboratory%20X_files/image006.png" o:title="" croptop="12233f"
1910      cropbottom="8083f" cropleft="21159f" cropright="21533f"/>
1911    </v:shape><![endif]--><![if !vml]><img width=167 height=194
1912    src="Laboratory%20X_files/image024.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
1913    </div>
1914    <![if !mso]></td>
1915   </tr>
1916  </table>
1917  </span><![endif]><![if !mso & !vml]>&nbsp;<![endif]><![if !vml]></td>
1918 </tr>
1919</table>
1920
1921</span><![endif]><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1922 id="Picture_x0020_25" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;
1923 height:450pt;visibility:visible;mso-wrap-style:square'>
1924 <v:imagedata src="Laboratory%20X_files/image008.png" o:title=""/>
1925</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1926src="Laboratory%20X_files/image008.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
1927
1928<p class=MsoNormal>noticeably improved (Rwp ~14.5%). Close inspection (see
1929inset) shows that most of the differences are in the widths of the peaks so we
1930should refine crystallite size and mustrain parameters next.</p>
1931
1932<h2>Step 7 3<sup>rd</sup> Rietveld refinement</h2>
1933
1934<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1935style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1936mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1937minor-latin'>Phases/fap</span></b> item in the <b style='mso-bidi-font-weight:
1938normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1939minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1940mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and then select
1941the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1942mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1943Calibri;mso-bidi-theme-font:minor-latin'>Data</span></b> tab and set the refine
1944flags for both size and mustrain. The window should look like</p>
1945
1946<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1947 id="Picture_x0020_26" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:342.75pt;
1948 height:375pt;visibility:visible;mso-wrap-style:square'>
1949 <v:imagedata src="Laboratory%20X_files/image009.png" o:title=""/>
1950</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=500
1951src="Laboratory%20X_files/image009.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
1952
1953<p class=MsoNormal>Now do the refinement; press the <b style='mso-bidi-font-weight:
1954normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1955minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1956mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu item on the <b
1957style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1958mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1959Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.
1960Do not be alarmed about how the Rwp jumps around on the progress bar; that is a
1961consequence of how the Levenberg-Marquardt algorithm does a least squares
1962minimization. The result in the end is noticeably better than before
1963(Rwp=11.2%)</p>
1964
1965<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1966 id="Picture_x0020_27" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
1967 height:450pt;visibility:visible;mso-wrap-style:square'>
1968 <v:imagedata src="Laboratory%20X_files/image010.png" o:title=""/>
1969</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1970src="Laboratory%20X_files/image010.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
1971
1972<h2>Step 8. 4<sup>th</sup> Rietveld refinement</h2>
1973
1974<p class=MsoNormal>Now we can refine atom parameters. Select <b
1975style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1976mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1977Calibri;mso-bidi-theme-font:minor-latin'>Phases/fap </span></b>and the <b
1978style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1979mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1980Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab; the <b
1981style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1982mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1983Calibri;mso-bidi-theme-font:minor-latin'>Phase data for fap</span></b> window
1984will display</p>
1985
1986<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1987 id="Picture_x0020_28" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
1988 height:225pt;visibility:visible;mso-wrap-style:square'>
1989 <v:imagedata src="Laboratory%20X_files/image011.png" o:title=""/>
1990</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1991src="Laboratory%20X_files/image011.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
1992
1993<p class=MsoNormal>Double click the <b style='mso-bidi-font-weight:normal'><span
1994style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1995mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1996minor-latin'>refine</span></b> column header; a new window will show <b
1997style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1998mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1999Calibri;mso-bidi-theme-font:minor-latin'>Refinement controls</span></b></p>
2000
2001<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2002 id="Picture_x0020_23" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:259.5pt;
2003 height:252pt;visibility:visible;mso-wrap-style:square'>
2004 <v:imagedata src="Laboratory%20X_files/image012.png" o:title=""/>
2005</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
2006src="Laboratory%20X_files/image012.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
2007
2008<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2009style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2010mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2011minor-latin'>X - coordinates</span></b> and <b style='mso-bidi-font-weight:
2012normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2013minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2014mso-bidi-theme-font:minor-latin'>U - thermal parameters</span></b> and press <b
2015style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2016mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2017Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. The <b
2018style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2019mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2020Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab will show new <b
2021style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2022mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2023Calibri;mso-bidi-theme-font:minor-latin'>refine</span></b> flags</p>
2024
2025<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2026 id="Picture_x0020_29" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
2027 height:225pt;visibility:visible;mso-wrap-style:square'>
2028 <v:imagedata src="Laboratory%20X_files/image013.png" o:title=""/>
2029</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
2030src="Laboratory%20X_files/image013.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
2031
2032<p class=MsoNormal>Now run the refinement; press the <b style='mso-bidi-font-weight:
2033normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2034minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2035mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu item on the <b
2036style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2037mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2038Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.
2039The result is a bit better (Rwp=10.4%) and the plot is pretty much the same as
2040before</p>
2041
2042<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2043 id="Picture_x0020_30" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
2044 height:450pt;visibility:visible;mso-wrap-style:square'>
2045 <v:imagedata src="Laboratory%20X_files/image014.png" o:title=""/>
2046</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2047src="Laboratory%20X_files/image014.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
2048
2049<p class=MsoNormal>and the atom parameters are</p>
2050
2051<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2052 id="Picture_x0020_15" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
2053 height:225pt;visibility:visible;mso-wrap-style:square'>
2054 <v:imagedata src="Laboratory%20X_files/image015.png" o:title=""/>
2055</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
2056src="Laboratory%20X_files/image015.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
2057
2058<p class=MsoNormal>The refinement is now essentially complete. The file fap.lst
2059has the result of the last cycle of refinement with values and esds for all the
2060parameters</p>
2061
2062<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2063font-family:"Courier New";font-weight:normal'>Refinement results:<o:p></o:p></span></h2>
2064
2065<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2066font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2067
2068<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2069font-family:"Courier New";font-weight:normal'><span
2070style='mso-spacerun:yes'> </span>Number of function calls: 12<span
2071style='mso-spacerun:yes'>  </span>Number of observations:<span
2072style='mso-spacerun:yes'>  </span>5751<span style='mso-spacerun:yes'>  </span>Number
2073of parameters:<span style='mso-spacerun:yes'>  </span>34<o:p></o:p></span></h2>
2074
2075<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2076font-family:"Courier New";font-weight:normal'><span
2077style='mso-spacerun:yes'> </span>Refinement time =<span
2078style='mso-spacerun:yes'>   </span>12.605s,<span style='mso-spacerun:yes'>   
2079</span>3.151s/cycle, for 4 cycles<o:p></o:p></span></h2>
2080
2081<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2082font-family:"Courier New";font-weight:normal'><span
2083style='mso-spacerun:yes'> </span>wR =<span style='mso-spacerun:yes'>  
2084</span>10.38%, chi**2 =<span style='mso-spacerun:yes'>      </span>19687.8,
2085reduced chi**2 =<span style='mso-spacerun:yes'>   </span>3.44<o:p></o:p></span></h2>
2086
2087<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2088font-family:"Courier New";font-weight:normal'>----------------------------------------------------------------------------------------------------------------------------------<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'>Variables generated by
2092constraints<o:p></o:p></span></h2>
2093
2094<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2095font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</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'><span
2099style='mso-spacerun:yes'> </span>name<span style='mso-spacerun:yes'> 
2100</span>:<span style='mso-spacerun:yes'>          </span>0::A0<o:p></o:p></span></h2>
2101
2102<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2103font-family:"Courier New";font-weight:normal'><span
2104style='mso-spacerun:yes'> </span>value :<span style='mso-spacerun:yes'>        
2105</span>0.0152<o:p></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>sig<span style='mso-spacerun:yes'>  
2110</span>:<span style='mso-spacerun:yes'>         </span>0.0000<o:p></o:p></span></h2>
2111
2112<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2113font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2114
2115<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2116font-family:"Courier New";font-weight:normal'><span
2117style='mso-spacerun:yes'> </span>Phases:<o:p></o:p></span></h2>
2118
2119<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2120font-family:"Courier New";font-weight:normal'><span
2121style='mso-spacerun:yes'> </span>Result for phase:<span
2122style='mso-spacerun:yes'>  </span>fap<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'><span
2126style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <o:p></o:p></span></h2>
2127
2128<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2129font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2130</span>names :<span style='mso-spacerun:yes'>            </span>A11<span
2131style='mso-spacerun:yes'>            </span>A22<span
2132style='mso-spacerun:yes'>            </span>A33<span
2133style='mso-spacerun:yes'>        </span><span
2134style='mso-spacerun:yes'>    </span>A12<span
2135style='mso-spacerun:yes'>            </span>A13<span
2136style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></h2>
2137
2138<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2139font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2140</span>values:<span style='mso-spacerun:yes'>    </span>0.015180436<span
2141style='mso-spacerun:yes'>    </span>0.015180436<span
2142style='mso-spacerun:yes'>    </span>0.021090011<span
2143style='mso-spacerun:yes'>    </span>0.015180436<span
2144style='mso-spacerun:yes'>    </span>0.000000000<span
2145style='mso-spacerun:yes'>    </span>0.000000000<o:p></o:p></span></h2>
2146
2147<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2148font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2149</span>esds<span style='mso-spacerun:yes'>  </span>:<span
2150style='mso-spacerun:yes'>    </span>0.000000320<span
2151style='mso-spacerun:yes'>                   </span>0.000000255<span
2152style='mso-spacerun:yes'>                                             </span><o:p></o:p></span></h2>
2153
2154<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2155font-family:"Courier New";font-weight:normal'><span
2156style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></h2>
2157
2158<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2159font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2160</span>names :<span style='mso-spacerun:yes'>           </span>a<span
2161style='mso-spacerun:yes'>           </span>b<span
2162style='mso-spacerun:yes'>           </span>c<span
2163style='mso-spacerun:yes'>       </span>alpha<span
2164style='mso-spacerun:yes'>        </span>beta<span
2165style='mso-spacerun:yes'>       </span>gamma<span
2166style='mso-spacerun:yes'>      </span>Volume<o:p></o:p></span></h2>
2167
2168<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2169font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2170</span>values:<span style='mso-spacerun:yes'>    </span>9.371891<span
2171style='mso-spacerun:yes'>    </span>9.371891<span style='mso-spacerun:yes'>   
2172</span>6.885914<span style='mso-spacerun:yes'>     </span>90.0000<span
2173style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>   
2174</span>120.0000<span style='mso-spacerun:yes'>     </span>523.777<o:p></o:p></span></h2>
2175
2176<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2177font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2178</span>esds<span style='mso-spacerun:yes'>  </span>:<span
2179style='mso-spacerun:yes'>    </span>0.000189<span
2180style='mso-spacerun:yes'>                </span>0.000042<span
2181style='mso-spacerun:yes'>                         </span><span
2182style='mso-spacerun:yes'>                  </span>0.008<o:p></o:p></span></h2>
2183
2184<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2185font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2186
2187<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2188font-family:"Courier New";font-weight:normal'><span
2189style='mso-spacerun:yes'> </span>Atoms:<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>name<span style='mso-spacerun:yes'>      </span>x<span
2194style='mso-spacerun:yes'>         </span>y<span
2195style='mso-spacerun:yes'>         </span>z<span style='mso-spacerun:yes'>     
2196</span>frac<span style='mso-spacerun:yes'>   </span>Uiso<span
2197style='mso-spacerun:yes'>     </span>U11<span style='mso-spacerun:yes'>    
2198</span>U22<span style='mso-spacerun:yes'>     </span>U33<span
2199style='mso-spacerun:yes'>     </span>U12<span style='mso-spacerun:yes'>    
2200</span>U13<span style='mso-spacerun:yes'>     </span>U23<o:p></o:p></span></h2>
2201
2202<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2203font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2204
2205<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2206font-family:"Courier New";font-weight:normal'><span
2207style='mso-spacerun:yes'>    </span>CA1<span style='mso-spacerun:yes'>    
2208</span>Ca:<o:p></o:p></span></h2>
2209
2210<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2211font-family:"Courier New";font-weight:normal'><span
2212style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2213</span>0.33333<span style='mso-spacerun:yes'>   </span>0.66667<span
2214style='mso-spacerun:yes'>   </span>0.00202<span style='mso-spacerun:yes'>  
2215</span>1.000 0.00840<o:p></o:p></span></h2>
2216
2217<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2218font-family:"Courier New";font-weight:normal'><span
2219style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
2220</span>:<span style='mso-spacerun:yes'>                      
2221</span>0.00030<span style='mso-spacerun:yes'>         </span>0.00036<o:p></o:p></span></h2>
2222
2223<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2224font-family:"Courier New";font-weight:normal'><span
2225style='mso-spacerun:yes'>    </span>CA2<span style='mso-spacerun:yes'>    
2226</span>Ca:<o:p></o:p></span></h2>
2227
2228<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2229font-family:"Courier New";font-weight:normal'><span
2230style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2231</span>0.24161<span style='mso-spacerun:yes'>   </span>0.99231<span
2232style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
2233</span>1.000 0.00712<o:p></o:p></span></h2>
2234
2235<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2236font-family:"Courier New";font-weight:normal'><span
2237style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
2238</span>:<span style='mso-spacerun:yes'>   </span>0.00016<span
2239style='mso-spacerun:yes'>   </span>0.00019<span
2240style='mso-spacerun:yes'>                  </span><span
2241style='mso-spacerun:yes'> </span>0.00029<o:p></o:p></span></h2>
2242
2243<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2244font-family:"Courier New";font-weight:normal'><span
2245style='mso-spacerun:yes'>     </span>P3<span style='mso-spacerun:yes'>     
2246</span>P:<o:p></o:p></span></h2>
2247
2248<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2249font-family:"Courier New";font-weight:normal'><span
2250style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2251</span>0.39715<span style='mso-spacerun:yes'>   </span>0.36781<span
2252style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
2253</span>1.000 0.00719<o:p></o:p></span></h2>
2254
2255<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2256font-family:"Courier New";font-weight:normal'><span
2257style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
2258</span>:<span style='mso-spacerun:yes'>   </span>0.00020<span
2259style='mso-spacerun:yes'>   </span>0.00019<span
2260style='mso-spacerun:yes'>                   </span>0.00040<o:p></o:p></span></h2>
2261
2262<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2263font-family:"Courier New";font-weight:normal'><span
2264style='mso-spacerun:yes'>     </span>F4<span style='mso-spacerun:yes'>     
2265</span>F:<o:p></o:p></span></h2>
2266
2267<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2268font-family:"Courier New";font-weight:normal'><span
2269style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2270</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
2271style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
2272</span>1.000 0.01746<o:p></o:p></span></h2>
2273
2274<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2275font-family:"Courier New";font-weight:normal'><span
2276style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
2277</span>:<span style='mso-spacerun:yes'>                                      
2278</span>0.00142<o:p></o:p></span></h2>
2279
2280<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2281font-family:"Courier New";font-weight:normal'><span
2282style='mso-spacerun:yes'>     </span>O5<span style='mso-spacerun:yes'>     
2283</span>O:<o:p></o:p></span></h2>
2284
2285<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2286font-family:"Courier New";font-weight:normal'><span
2287style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2288</span>0.32546<span style='mso-spacerun:yes'>   </span>0.48503<span
2289style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
2290</span>1.000 0.00814<o:p></o:p></span></h2>
2291
2292<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2293font-family:"Courier New";font-weight:normal'><span
2294style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
2295</span>:<span style='mso-spacerun:yes'>   </span>0.00043<span
2296style='mso-spacerun:yes'>   </span>0.00044<span
2297style='mso-spacerun:yes'>                   </span>0.00105<o:p></o:p></span></h2>
2298
2299<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2300font-family:"Courier New";font-weight:normal'><span
2301style='mso-spacerun:yes'>     </span>O6<span style='mso-spacerun:yes'>     
2302</span>O:<o:p></o:p></span></h2>
2303
2304<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2305font-family:"Courier New";font-weight:normal'><span
2306style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2307</span>0.59033<span style='mso-spacerun:yes'>   </span>0.46939<span
2308style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
2309</span>1.000 0.01114<o:p></o:p></span></h2>
2310
2311<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2312font-family:"Courier New";font-weight:normal'><span
2313style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
2314</span>:<span style='mso-spacerun:yes'>   </span>0.00045<span
2315style='mso-spacerun:yes'>   </span>0.00048<span
2316style='mso-spacerun:yes'>                   </span>0.00112<o:p></o:p></span></h2>
2317
2318<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2319font-family:"Courier New";font-weight:normal'><span
2320style='mso-spacerun:yes'>     </span>O7<span style='mso-spacerun:yes'>     
2321</span>O:<o:p></o:p></span></h2>
2322
2323<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2324font-family:"Courier New";font-weight:normal'><span
2325style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2326</span>0.33975<span style='mso-spacerun:yes'>   </span>0.25900<span
2327style='mso-spacerun:yes'>   </span>0.07097<span style='mso-spacerun:yes'>  
2328</span>1.000 0.01096<o:p></o:p></span></h2>
2329
2330<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2331font-family:"Courier New";font-weight:normal'><span
2332style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
2333</span>:<span style='mso-spacerun:yes'>   </span>0.00035<span
2334style='mso-spacerun:yes'>   </span>0.00035<span style='mso-spacerun:yes'>  
2335</span>0.00035<span style='mso-spacerun:yes'>         </span>0.00079<o:p></o:p></span></h2>
2336
2337<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2338font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</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>Phase:<span style='mso-spacerun:yes'> 
2343</span>fap<span style='mso-spacerun:yes'>  </span>in histogram:<span
2344style='mso-spacerun:yes'>  </span>PWDR FAP.XRA Bank 1<o:p></o:p></span></h2>
2345
2346<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2347font-family:"Courier New";font-weight:normal'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2348
2349<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2350font-family:"Courier New";font-weight:normal'><span
2351style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 3.32%, 7.53% on
2352325 reflections<o:p></o:p></span></h2>
2353
2354<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2355font-family:"Courier New";font-weight:normal'><span
2356style='mso-spacerun:yes'> </span>Bragg intensity sum = 1.16e+06<o:p></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'><o:p>&nbsp;</o:p></span></h2>
2360
2361<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2362font-family:"Courier New";font-weight:normal'><span
2363style='mso-spacerun:yes'> </span>Size model:<span style='mso-spacerun:yes'>    
2364</span>isotropic equatorial:<span style='mso-spacerun:yes'>     </span>0.39088,
2365sig:<span style='mso-spacerun:yes'>  </span>0.0718 LG mix coeff.:<span
2366style='mso-spacerun:yes'>      </span>1.0000<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'><o:p>&nbsp;</o:p></span></h2>
2370
2371<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2372font-family:"Courier New";font-weight:normal'><span
2373style='mso-spacerun:yes'> </span>Mustrain model: isotropic equatorial:<span
2374style='mso-spacerun:yes'>       </span>961.3, sig:<span
2375style='mso-spacerun:yes'>    </span>25.8 LG mix coeff.:<span
2376style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
2377
2378<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2379font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2380
2381<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2382font-family:"Courier New";font-weight:normal'><span
2383style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
2384</span>PWDR FAP.XRA Bank 1<span style='mso-spacerun:yes'>  </span>histogram
2385Id:<span style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></h2>
2386
2387<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2388font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2389
2390<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2391font-family:"Courier New";font-weight:normal'><span
2392style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></h2>
2393
2394<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2395font-family:"Courier New";font-weight:normal'><span
2396style='mso-spacerun:yes'> </span>Final refinement wR = 10.38% on 5751
2397observations in this histogram<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'><span
2401style='mso-spacerun:yes'> </span>Other residuals: R = 8.12%, Rb = 8.36%, wRb =
240210.23% wRmin = 5.61%<o:p></o:p></span></h2>
2403
2404<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2405font-family:"Courier New";font-weight:normal'><span
2406style='mso-spacerun:yes'> </span>Instrument type:<span
2407style='mso-spacerun:yes'>  </span>Bragg-Brentano<o:p></o:p></span></h2>
2408
2409<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2410font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2411
2412<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2413font-family:"Courier New";font-weight:normal'><span
2414style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></h2>
2415
2416<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2417font-family:"Courier New";font-weight:normal'><span
2418style='mso-spacerun:yes'> </span>names :<span style='mso-spacerun:yes'>        
2419</span>Scale<span style='mso-spacerun:yes'>         </span>Shift<span
2420style='mso-spacerun:yes'>  </span>Transparency<span
2421style='mso-spacerun:yes'>    </span>SurfRoughA<span
2422style='mso-spacerun:yes'>    </span>SurfRoughB<o:p></o:p></span></h2>
2423
2424<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2425font-family:"Courier New";font-weight:normal'><span
2426style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>      
2427</span>42.2873<span style='mso-spacerun:yes'>       </span>83.9821<span
2428style='mso-spacerun:yes'>        </span>0.0000<span
2429style='mso-spacerun:yes'>        </span>0.0000<span style='mso-spacerun:yes'>  
2430</span><span style='mso-spacerun:yes'>     </span>0.0000<o:p></o:p></span></h2>
2431
2432<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2433font-family:"Courier New";font-weight:normal'><span
2434style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
2435</span>:<span style='mso-spacerun:yes'>        </span>0.1442<span
2436style='mso-spacerun:yes'>        </span>0.3609<span
2437style='mso-spacerun:yes'>                                          </span><o:p></o:p></span></h2>
2438
2439<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2440font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2441
2442<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2443font-family:"Courier New";font-weight:normal'><span
2444style='mso-spacerun:yes'> </span>Background function:<span
2445style='mso-spacerun:yes'>  </span>log interpolate<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>value :<span style='mso-spacerun:yes'>     
2450</span>623.5<span style='mso-spacerun:yes'>     </span>405.2<span
2451style='mso-spacerun:yes'>     </span>262.1<span style='mso-spacerun:yes'>      
2452</span>154<span style='mso-spacerun:yes'>     </span>104.5<span
2453style='mso-spacerun:yes'>     </span>71.38<span style='mso-spacerun:yes'>    
2454</span>50.48<span style='mso-spacerun:yes'>     </span>49.97<span
2455style='mso-spacerun:yes'>     </span>59.71<o:p></o:p></span></h2>
2456
2457<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2458font-family:"Courier New";font-weight:normal'><span
2459style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
2460</span>:<span style='mso-spacerun:yes'>       </span>5.36<span
2461style='mso-spacerun:yes'>     </span>3.124<span style='mso-spacerun:yes'>    
2462</span>2.364<span style='mso-spacerun:yes'>     </span>1.785<span
2463style='mso-spacerun:yes'>     </span>1.334<span style='mso-spacerun:yes'>    
2464</span>1.016<span style='mso-spacerun:yes'>    </span>0.9211<span
2465style='mso-spacerun:yes'>     </span>1.141<span style='mso-spacerun:yes'>    
2466</span>1.451<o:p></o:p></span></h2>
2467
2468<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2469font-family:"Courier New";font-weight:normal'><span
2470style='mso-spacerun:yes'> </span>Background sums: empirical 6.3e+05, Debye 0,
2471peaks 0, Total 6.3e+05<o:p></o:p></span></h2>
2472
2473<h2>Step 9. Draw the structure</h2>
2474
2475<p class=MsoNormal>What we like to show is the unit cell contents with the PO<sub>4</sub><sup>-3</sup>
2476ions as tetrahedra and the Ca and F atoms as balls. Begin by finding <b
2477style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2478mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2479Calibri;mso-bidi-theme-font:minor-latin'>Phases/fap</span></b> in <b
2480style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2481mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2482Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and
2483selecting the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2484"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2485minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Drawing
2486Options</span></b> tab. The <b style='mso-bidi-font-weight:normal'><span
2487style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2488mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2489minor-latin'>Phase data for fap</span></b> window shows <b style='mso-bidi-font-weight:
2490normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2491minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2492mso-bidi-theme-font:minor-latin'>Drawing controls</span></b></p>
2493
2494<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2495 id="Picture_x0020_16" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:292.5pt;
2496 height:327pt;visibility:visible;mso-wrap-style:square'>
2497 <v:imagedata src="Laboratory%20X_files/image016.png" o:title=""/>
2498</v:shape><![endif]--><![if !vml]><img border=0 width=390 height=436
2499src="Laboratory%20X_files/image016.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
2500
2501<p class=MsoNormal>The plot will show a new tab marked <b style='mso-bidi-font-weight:
2502normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2503minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2504mso-bidi-theme-font:minor-latin'>fap</span></b> showing some balls in various
2505colors. A unit cell box is drawn with 3 colored edges (Red, Green &amp; Blue
2506for a, b, c axes, respectively). A multicolored (RGB, again) 3D cross is at the
2507center of the plot.</p>
2508
2509<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2510 id="Picture_x0020_1" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:367.5pt;
2511 height:314.25pt;visibility:visible;mso-wrap-style:square'>
2512 <v:imagedata src="Laboratory%20X_files/image017.png" o:title="" croptop="9602f"
2513  cropbottom="18161f" cropleft="42255f" cropright="8056f"/>
2514</v:shape><![endif]--><![if !vml]><img border=0 width=490 height=419
2515src="Laboratory%20X_files/image025.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
2516
2517<p class=MsoNormal>Notice the slider controls in <b style='mso-bidi-font-weight:
2518normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2519minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2520mso-bidi-theme-font:minor-latin'>Drawing controls; </span></b>you can change
2521them to change the how the structure is displayed. Press the <b
2522style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2523mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2524Calibri;mso-bidi-theme-font:minor-latin'>Draw atoms</span></b> tab; this will
2525show the list of atoms that are drawn in the picture.</p>
2526
2527<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2528 id="Picture_x0020_289" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:450pt;
2529 height:225pt;visibility:visible;mso-wrap-style:square'>
2530 <v:imagedata src="Laboratory%20X_files/image019.png" o:title=""/>
2531</v:shape><![endif]--><![if !vml]><img border=0 width=600 height=300
2532src="Laboratory%20X_files/image019.png" v:shapes="Picture_x0020_289"><![endif]></span></p>
2533
2534<p class=MsoNormal>This is a copy of what is in the <b style='mso-bidi-font-weight:
2535normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2536minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2537mso-bidi-theme-font:minor-latin'>Atoms</span></b> table; there are columns that
2538allow you to change how the atoms are displayed, their labels and their color
2539all controlled on an atom-by-atom basis. Now if the contents of the <b
2540style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2541mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2542Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> table change (e.g. by
2543refinement) then you must manually update the <b style='mso-bidi-font-weight:
2544normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2545minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2546mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> table by erasing all the
2547<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2548mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2549Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>. They are then
2550automatically refreshed from the <b style='mso-bidi-font-weight:normal'><span
2551style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2552mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2553minor-latin'>Atoms</span></b> table with the new values. Do this by selecting
2554all the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2555mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2556Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>; double click
2557the blank in the upper left corner of the table. All atoms will be highlighted
2558in dark gray; they will all be green on the plot. Then press <b
2559style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2560mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2561Calibri;mso-bidi-theme-font:minor-latin'>Edit/Delete atoms</span></b> in the <b
2562style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2563mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2564Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. All the
2565atoms will vanish and then reappear with updated values. Now we can draw the
2566structure assured that we are using the final result from the refinement. </p>
2567
2568<p class=MsoNormal>To build the structure model we want to show with PO<sub>4</sub>
2569tetrahedra and balls for the F and Ca atoms in a unit cell box (the box should
2570already be visible) do the following steps:</p>
2571
2572<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2573style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2574style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2575all the atoms in the <b style='mso-bidi-font-weight:normal'><span
2576style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2577mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2578minor-latin'>Draw Atoms</span></b> tab by double clicking in upper left corner
2579box of the table. All atoms in the table are then displayed in dark gray and
2580they all are green on the drawing indicating their selection.</p>
2581
2582<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2583style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2584style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2585<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2586mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2587Calibri;mso-bidi-theme-font:minor-latin'>Edit/Fill unit cell</span></b> from
2588the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2589mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2590Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. The
2591drawing will show the unit cell filled with atoms in positions equivalent to
2592the original set and the <b style='mso-bidi-font-weight:normal'><span
2593style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2594mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2595minor-latin'>Draw Atoms</span></b> table will have all of them listed. The <b
2596style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2597mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2598Calibri;mso-bidi-theme-font:minor-latin'>Sym Op</span></b> column in the table shows
2599the symmetry operator number and unit cell translation used to generate that
2600position.</p>
2601
2602<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2603style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2604style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Double
2605click on the column label <b style='mso-bidi-font-weight:normal'><span
2606style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2607mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2608minor-latin'>Type</span></b>. A small dialog window will appear with a list of
2609element types in this structure. Select <b style='mso-bidi-font-weight:normal'><span
2610style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2611mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2612minor-latin'>P</span></b> by checking the box and then press <b
2613style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2614mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2615Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. All the <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-font-family:
2618Calibri;mso-bidi-theme-font:minor-latin'>P</span></b> atoms will be bright
2619green and they will be highlighted in dark gray in the table</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'>4.<span
2623style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2624<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2625mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2626Calibri;mso-bidi-theme-font:minor-latin'>Edit/Fill CN-sphere</span></b> in the <b
2627style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2628mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2629Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. Each <b
2630style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2631mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2632Calibri;mso-bidi-theme-font:minor-latin'>P</span></b> atom will now have its
2633full complement of 4 O atoms.</p>
2634
2635<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2636style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2637style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Repeat
2638step 3 to select all the <b style='mso-bidi-font-weight:normal'><span
2639style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2640mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2641minor-latin'>P</span></b> atoms again.</p>
2642
2643<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2644style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2645style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2646<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2647mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2648Calibri;mso-bidi-theme-font:minor-latin'>Edit/Atom style</span></b> from the <b
2649style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2650mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2651Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. A small
2652dialog bow will appear with a list of possible atom drawing styles. Notice the
2653first one is blank; that will cause the atom to not be drawn. Select <b
2654style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2655mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2656Calibri;mso-bidi-theme-font:minor-latin'>polyhedra</span></b> and press <b
2657style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2658mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2659Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. Each <b
2660style='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-font-family:
2662Calibri;mso-bidi-theme-font:minor-latin'>P</span></b> atom will be drawn as a
2663brass colored polyhedron (with too many faces to be a tetrahedron because a
2664nearby Ca atom was included – this will be fixed in a moment).</p>
2665
2666<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2667style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
2668style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
2669do step 3 yet again but this time select the <b style='mso-bidi-font-weight:
2670normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2671minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2672mso-bidi-theme-font:minor-latin'>O</span></b> atoms.</p>
2673
2674<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2675style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span
2676style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2677<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2678mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2679Calibri;mso-bidi-theme-font:minor-latin'>Edit/Atom style</span></b> and pick
2680the blank entry and press <b style='mso-bidi-font-weight:normal'><span
2681style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2682mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2683minor-latin'>OK</span></b>; the O atoms will vanish leaving some odd polyhedra
2684and the Ca and F atoms.</p>
2685
2686<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2687style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span
2688style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2689the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2690mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2691Calibri;mso-bidi-theme-font:minor-latin'>Drawing Options</span></b> tab and
2692change the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2693"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2694minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Bond
2695search factor</span></b> to <b style='mso-bidi-font-weight:normal'><span
2696style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2697mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2698minor-latin'>0.80</span></b> and press <b style='mso-bidi-font-weight:normal'><span
2699style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2700mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2701minor-latin'>Enter</span></b>; the odd polyhedra will immediately change to
2702tetrahedra.</p>
2703
2704<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2705style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span
2706style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>You
2707can adjust the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2708"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2709minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>van
2710der Waals scale</span></b> to make all the balls any size you desire.</p>
2711
2712<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2713style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>11.<span
2714style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>If
2715you don’t like the fact that both Ca and F are in a very similar green, you can
2716change this. Select the <b style='mso-bidi-font-weight:normal'><span
2717style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2718mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2719minor-latin'>Draw Atoms</span></b> tab, then do step 3 selecting the <b
2720style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2721mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2722Calibri;mso-bidi-theme-font:minor-latin'>Ca</span></b> atoms.</p>
2723
2724<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2725style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>12.<span
2726style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>Select
2727<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2728mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2729Calibri;mso-bidi-theme-font:minor-latin'>Edit/Atom color</span></b> in the <b
2730style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2731mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2732Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. A color
2733selection dialog box will appear (NB: this dialog is operating system dependent
2734– we will assume you are using a Windows7 machine). The dialog box looks like
2735(I pressed <b style='mso-bidi-font-weight:normal'><span style='font-family:
2736"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2737minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Define
2738Custom Colors</span></b>)</p>
2739
2740<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2741 id="Picture_x0020_31" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:339.75pt;
2742 height:245.25pt;visibility:visible;mso-wrap-style:square'>
2743 <v:imagedata src="Laboratory%20X_files/image020.png" o:title=""/>
2744</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=327
2745src="Laboratory%20X_files/image020.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2746
2747<p class=MsoNormal style='margin-left:.25in'>The steps for changing a color is
2748to either a) choose your color by finding it in <b style='mso-bidi-font-weight:
2749normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2750minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2751mso-bidi-theme-font:minor-latin'>Basic colors</span></b> and then press <b
2752style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2753mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2754Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b> or b) press <b
2755style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2756mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2757Calibri;mso-bidi-theme-font:minor-latin'>Define Custom Colors</span></b>, move
2758the cross around on the spectrum display, set the vertical slider for the
2759luminosity (<b style='mso-bidi-font-weight:normal'><span style='font-family:
2760"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2761minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>ColorSolid</span></b>
2762will show the result), and then press <b style='mso-bidi-font-weight:normal'><span
2763style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2764mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2765minor-latin'>OK</span></b>. The drawing will now show that color for the atoms
2766and the color will appear in the <b style='mso-bidi-font-weight:normal'><span
2767style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2768mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2769minor-latin'>Draw Atoms</span></b> table. If you don’t like your colors select <b
2770style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2771mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2772Calibri;mso-bidi-theme-font:minor-latin'>Edit/Reset atom colors</span></b> to
2773put them back to their default colors. In my drawing I’ve made the Ca atoms a
2774medium gray</p>
2775
2776<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2777 id="Picture_x0020_288" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:436.5pt;
2778 height:372pt;visibility:visible;mso-wrap-style:square'>
2779 <v:imagedata src="Laboratory%20X_files/image021.png" o:title=""/>
2780</v:shape><![endif]--><![if !vml]><img border=0 width=582 height=496
2781src="Laboratory%20X_files/image026.png" v:shapes="Picture_x0020_288"><![endif]></span></p>
2782
2783<h2>Step 10. Calculate bond distances and angles</h2>
2784
2785<p class=MsoNormal>GSAS-II will compute all the distances and angles among all the
2786atoms you select in the Atoms table with controls on the range of atom-atom
2787distances to consider either globally or by atom type. </p>
2788
2789<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2790style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2791style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>To
2792start select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2793"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2794minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2795tab in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2796mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2797Calibri;mso-bidi-theme-font:minor-latin'>Phases/fap</span></b>.</p>
2798
2799<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2800style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2801style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2802the first Ca atoms by clicking on its row label (an “<b style='mso-bidi-font-weight:
2803normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2804minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2805mso-bidi-theme-font:minor-latin'>0</span></b>”). Add to the selection the other
2806Ca atom and the P atom in the same way with the Ctrl key down; all will be
2807highlighted in blue.</p>
2808
2809<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2810style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2811style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2812<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2813mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2814Calibri;mso-bidi-theme-font:minor-latin'>Compute/Show Distances &amp; Angles</span></b>
2815from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2816mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2817Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> menu. A small dialog
2818box will appear</p>
2819
2820<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2821 id="Picture_x0020_290" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:182.25pt;
2822 height:193.5pt;visibility:visible;mso-wrap-style:square'>
2823 <v:imagedata src="Laboratory%20X_files/image023.png" o:title=""/>
2824</v:shape><![endif]--><![if !vml]><img border=0 width=243 height=258
2825src="Laboratory%20X_files/image023.png" v:shapes="Picture_x0020_290"><![endif]></span></p>
2826
2827<p class=MsoNormal style='margin-left:.25in'>Here you have individual controls
2828on various atom radii to consider for both distance and angle calculations as
2829well as global search factors. Considering our experience with drawing the PO<sub>4</sub>
2830tetrahedra the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2831"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2832minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Bond</span></b>
2833and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2834mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2835Calibri;mso-bidi-theme-font:minor-latin'>Angle search factors</span></b> may be
2836too large for this case. Change both to <b style='mso-bidi-font-weight:normal'><span
2837style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2838mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2839minor-latin'>0.8</span></b> and press <b style='mso-bidi-font-weight:normal'><span
2840style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2841mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2842minor-latin'>OK</span></b>. GSAS-II will then display on the console formatted
2843tables of individual atom distances and angles with esds as appropriate for the
2844two Ca atoms and the P atom.</p>
2845
2846<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
2847
2848<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2849style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for phase
2850fap<o:p></o:p></span></p>
2851
2852<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
2853
2854<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2855
2856<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2857style='mso-spacerun:yes'> </span>Space Group: P 63/m<o:p></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>The lattice is centrosymmetric primitive hexagonal<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 Laue symmetry is 6/m<o:p></o:p></span></p>
2864
2865<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2866style='mso-spacerun:yes'> </span>The lattice point group is 6/m<o:p></o:p></span></p>
2867
2868<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2869style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<o:p></o:p></span></p>
2870
2871<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2872style='mso-spacerun:yes'> </span>The inversion center is located at 0,0,0<o:p></o:p></span></p>
2873
2874<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2875
2876<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2877style='mso-spacerun:yes'> </span>The equivalent positions are:<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>( 1)<span style='mso-spacerun:yes'>    
2883</span>X,<span style='mso-spacerun:yes'>     </span>Y,<span
2884style='mso-spacerun:yes'>     </span>Z<span style='mso-spacerun:yes'>      
2885</span>( 2)<span style='mso-spacerun:yes'>   </span>X-Y,<span
2886style='mso-spacerun:yes'>     </span>X, 1/2+Z<o:p></o:p></span></p>
2887
2888<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2889style='mso-spacerun:yes'> </span>( 3)<span style='mso-spacerun:yes'>   
2890</span>-Y,<span style='mso-spacerun:yes'>   </span>X-Y,<span
2891style='mso-spacerun:yes'>    </span><span
2892style='mso-spacerun:yes'> </span>Z<span style='mso-spacerun:yes'>      
2893</span>( 4)<span style='mso-spacerun:yes'>    </span>-X,<span
2894style='mso-spacerun:yes'>    </span>-Y, 1/2+Z<o:p></o:p></span></p>
2895
2896<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2897style='mso-spacerun:yes'> </span>( 5)<span style='mso-spacerun:yes'>  
2898</span>Y-X,<span style='mso-spacerun:yes'>    </span>-X,<span
2899style='mso-spacerun:yes'>     </span>Z<span style='mso-spacerun:yes'>      
2900</span>( 6)<span style='mso-spacerun:yes'>     </span>Y,<span
2901style='mso-spacerun:yes'>   </span>Y-X, 1/2+Z<o:p></o:p></span></p>
2902
2903<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2904
2905<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2906style='mso-spacerun:yes'> </span>Unit cell: a = 9.37189(19) b = 9.37189 c =
29076.88591(4) alpha = 90 beta = 90 gamma = 120 Volume = 523.777(8)<o:p></o:p></span></p>
2908
2909<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2910
2911<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2912style='mso-spacerun:yes'> </span>Distances &amp; angles for CA1 at<span
2913style='mso-spacerun:yes'>      </span>0.33333<span
2914style='mso-spacerun:yes'>     </span>0.66667<span style='mso-spacerun:yes'>    
2915</span>0.00202<o:p></o:p></span></p>
2916
2917<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
2918
2919<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2920style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2921</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span>dist.<span
2922style='mso-spacerun:yes'>      </span>CA1<span
2923style='mso-spacerun:yes'>         </span>CA1<span
2924style='mso-spacerun:yes'>         </span>CA1<span
2925style='mso-spacerun:yes'>         </span>CA1<span
2926style='mso-spacerun:yes'>         </span>CA1<span
2927style='mso-spacerun:yes'>         </span>CA1<o:p></o:p></span></p>
2928
2929<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2930style='mso-spacerun:yes'>   </span>O6<span style='mso-spacerun:yes'>         
2931</span>O6<o:p></o:p></span></p>
2932
2933<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2934style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2935</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2936style='mso-spacerun:yes'>  </span>-2)<span style='mso-spacerun:yes'>  
2937</span>3.471(4)<o:p></o:p></span></p>
2938
2939<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2940style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2941</span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
2942style='mso-spacerun:yes'>  </span>-2)<span style='mso-spacerun:yes'>  
2943</span>3.415(4)<o:p></o:p></span></p>
2944
2945<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2946style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2947</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2948style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'>  
2949</span>3.471(4)<o:p></o:p></span></p>
2950
2951<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2952style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2953</span>[ 0 0 1]<span style='mso-spacerun:yes'>  </span>+(<span
2954style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'>  
2955</span>3.415(4)<o:p></o:p></span></p>
2956
2957<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2958style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2959</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2960style='mso-spacerun:yes'>  </span>-6)<span style='mso-spacerun:yes'>  
2961</span>3.471(4)<o:p></o:p></span></p>
2962
2963<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2964style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2965</span>[ 1 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
2966style='mso-spacerun:yes'>  </span>-6)<span style='mso-spacerun:yes'>  
2967</span>3.415(4)<o:p></o:p></span></p>
2968
2969<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2970style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2971</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2972style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2973</span>2.3860(28)<o:p></o:p></span></p>
2974
2975<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2976style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2977</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2978style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'> 
2979</span>2.3860(28)<o:p></o:p></span></p>
2980
2981<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2982style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2983</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2984style='mso-spacerun:yes'>   </span>5)<span style='mso-spacerun:yes'> 
2985</span>2.3860(28)<o:p></o:p></span></p>
2986
2987<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2988style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2989</span>[ 0 0-1]<span style='mso-spacerun:yes'>  </span>+(<span
2990style='mso-spacerun:yes'>   </span>2)<span style='mso-spacerun:yes'> 
2991</span>2.4620(31)<o:p></o:p></span></p>
2992
2993<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2994style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2995</span>[ 1 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
2996style='mso-spacerun:yes'>   </span>4)<span style='mso-spacerun:yes'> 
2997</span>2.4620(31)<o:p></o:p></span></p>
2998
2999<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3000style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3001</span>[ 0 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
3002style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'> 
3003</span>2.4620(31)<o:p></o:p></span></p>
3004
3005<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3006
3007<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3008style='mso-spacerun:yes'> </span>Distances &amp; angles for CA2 at<span
3009style='mso-spacerun:yes'>      </span>0.24161<span
3010style='mso-spacerun:yes'>     </span>0.99231<span style='mso-spacerun:yes'>    
3011</span>0.25<o:p></o:p></span></p>
3012
3013<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3014
3015<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3016style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3017</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span>dist.<span
3018style='mso-spacerun:yes'>       </span>F4<span
3019style='mso-spacerun:yes'>          </span>O6<span
3020style='mso-spacerun:yes'>          </span>O7<span
3021style='mso-spacerun:yes'>          </span>O7<span
3022style='mso-spacerun:yes'>          </span>O7<o:p></o:p></span></p>
3023
3024<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3025style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
3026</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
3027style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
3028</span>2.3012(11)<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>O6<span style='mso-spacerun:yes'>     
3032</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
3033style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'>  
3034</span>2.350(4)<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>O7<span style='mso-spacerun:yes'>     
3038</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
3039style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
3040</span>2.5128(30)<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>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
3045style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'> 
3046</span>2.3434(24)<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>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
3051style='mso-spacerun:yes'>  </span>-3)<span style='mso-spacerun:yes'> 
3052</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>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
3057style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
3058</span>2.5128(30)<o:p></o:p></span></p>
3059
3060<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3061
3062<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3063style='mso-spacerun:yes'> </span>Distances &amp; angles for P3 at<span
3064style='mso-spacerun:yes'>      </span>0.39715<span
3065style='mso-spacerun:yes'>     </span>0.36781<span style='mso-spacerun:yes'>    
3066</span>0.25<o:p></o:p></span></p>
3067
3068<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3069
3070<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3071style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3072</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span>dist.<span
3073style='mso-spacerun:yes'>       </span>O5<span
3074style='mso-spacerun:yes'>          </span>O6<span
3075style='mso-spacerun:yes'>          </span>O7<o:p></o:p></span></p>
3076
3077<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3078style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3079</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
3080style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'>  
3081</span>1.548(4)<o:p></o:p></span></p>
3082
3083<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3084style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3085</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
3086style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'>  
3087</span>1.569(4)<span style='mso-spacerun:yes'>   </span>110.37(23)<o:p></o:p></span></p>
3088
3089<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3090style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3091</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
3092style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
3093</span>1.5167(27)<span style='mso-spacerun:yes'>  </span>110.07(15)<span
3094style='mso-spacerun:yes'>  </span>108.77(15)<o:p></o:p></span></p>
3095
3096<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3097style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3098</span>[ 0 0 1]<span style='mso-spacerun:yes'>  </span>+(<span
3099style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
3100</span>1.5167(27)<span style='mso-spacerun:yes'>  </span>110.07(15)<span
3101style='mso-spacerun:yes'>  </span>108.77(15)<span style='mso-spacerun:yes'> 
3102</span>108.74(23)<o:p></o:p></span></p>
3103
3104<p class=MsoNormal>There is probably too many bonds shown for the Ca1 atom and
3105no angles given; you can repeat the calculation with somewhat smaller Ca radii
3106to fix this. Setting the <b style='mso-bidi-font-weight:normal'><span
3107style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3108mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
3109minor-latin'>Bond</span></b> and <b style='mso-bidi-font-weight:normal'><span
3110style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3111mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
3112minor-latin'>Angle</span></b> Ca radii to <b style='mso-bidi-font-weight:normal'><span
3113style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3114mso-hansi-theme-font:minor-latin'>2.1</span></b> and <b style='mso-bidi-font-weight:
3115normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3116minor-latin;mso-hansi-theme-font:minor-latin'>1.9</span></b>, respectively, and
3117the <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'>Angle search
3119factor</span></b> 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'>0.95</span></b> gave</p>
3122
3123<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3124
3125<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3126style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for phase
3127fap<o:p></o:p></span></p>
3128
3129<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3130
3131<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3132
3133<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3134style='mso-spacerun:yes'> </span>Space Group: P 63/m<o:p></o:p></span></p>
3135
3136<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3137style='mso-spacerun:yes'> </span>The lattice is centrosymmetric primitive
3138hexagonal<o:p></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>The Laue symmetry is 6/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 point group is 6/m<o:p></o:p></span></p>
3145
3146<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3147style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<o:p></o:p></span></p>
3148
3149<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3150style='mso-spacerun:yes'> </span>The inversion center is located at 0,0,0<o:p></o:p></span></p>
3151
3152<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3153
3154<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3155style='mso-spacerun:yes'> </span>The equivalent positions are:<o:p></o:p></span></p>
3156
3157<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3158
3159<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3160style='mso-spacerun:yes'> </span>( 1)<span style='mso-spacerun:yes'>    
3161</span>X,<span style='mso-spacerun:yes'>     </span>Y,<span
3162style='mso-spacerun:yes'>     </span>Z<span style='mso-spacerun:yes'>      
3163</span>( 2)<span style='mso-spacerun:yes'>   </span>X-Y,<span
3164style='mso-spacerun:yes'>     </span>X, 1/2+Z<o:p></o:p></span></p>
3165
3166<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3167style='mso-spacerun:yes'> </span>( 3)<span style='mso-spacerun:yes'>   
3168</span>-Y,<span style='mso-spacerun:yes'>   </span>X-Y,<span
3169style='mso-spacerun:yes'>     </span>Z<span style='mso-spacerun:yes'>      
3170</span>( 4)<span style='mso-spacerun:yes'>    </span>-X,<span
3171style='mso-spacerun:yes'>    </span>-Y, 1/2+Z<o:p></o:p></span></p>
3172
3173<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3174style='mso-spacerun:yes'> </span>( 5)<span style='mso-spacerun:yes'>  
3175</span>Y-X,<span style='mso-spacerun:yes'>    </span>-X,<span
3176style='mso-spacerun:yes'>     </span>Z<span style='mso-spacerun:yes'>      
3177</span>( 6)<span style='mso-spacerun:yes'>     </span>Y,<span
3178style='mso-spacerun:yes'>   </span>Y-X, 1/2+Z<o:p></o:p></span></p>
3179
3180<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3181
3182<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3183style='mso-spacerun:yes'> </span>Unit cell: a = 9.37189(19) b = 9.37189 c =
31846.88591(4) alpha = 90 beta = 90 gamma = 120 Volume = 523.777(8)<o:p></o:p></span></p>
3185
3186<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3187
3188<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3189style='mso-spacerun:yes'> </span>Distances &amp; angles for CA1 at<span
3190style='mso-spacerun:yes'>      </span>0.33333<span
3191style='mso-spacerun:yes'>     </span>0.66667<span style='mso-spacerun:yes'>    
3192</span>0.00202<o:p></o:p></span></p>
3193
3194<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3195
3196<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3197style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3198</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span>dist.<span
3199style='mso-spacerun:yes'>       </span>O5<span
3200style='mso-spacerun:yes'>          </span>O5<span
3201style='mso-spacerun:yes'>          </span>O5<span
3202style='mso-spacerun:yes'>          </span>O6<span
3203style='mso-spacerun:yes'>          </span>O6<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>O5<span style='mso-spacerun:yes'>     
3207</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
3208style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
3209</span>2.3860(28)<o:p></o:p></span></p>
3210
3211<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3212style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3213</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
3214style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'> 
3215</span>2.3860(28)<span style='mso-spacerun:yes'>  </span>74.44(11)<o:p></o:p></span></p>
3216
3217<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3218style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3219</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
3220style='mso-spacerun:yes'>   </span>5)<span style='mso-spacerun:yes'> 
3221</span>2.3860(28)<span style='mso-spacerun:yes'>  </span>74.44(11)<span
3222style='mso-spacerun:yes'>   </span>74.44(11)<o:p></o:p></span></p>
3223
3224<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3225style='mso-spacerun:yes'>  </span>O6 <span
3226style='mso-spacerun:yes'>     </span>[ 0 0-1]<span style='mso-spacerun:yes'> 
3227</span>+(<span style='mso-spacerun:yes'>   </span>2)<span
3228style='mso-spacerun:yes'>  </span>2.4620(31)<span style='mso-spacerun:yes'> 
3229</span>124.40(11)<span style='mso-spacerun:yes'>  </span>154.16(12)<span
3230style='mso-spacerun:yes'>   </span>92.77(9)<o:p></o:p></span></p>
3231
3232<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3233style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3234</span>[ 1 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
3235style='mso-spacerun:yes'>   </span>4)<span style='mso-spacerun:yes'> 
3236</span>2.4620(31)<span style='mso-spacerun:yes'>   </span>92.77(9)<span
3237style='mso-spacerun:yes'>   </span>124.40(11)<span style='mso-spacerun:yes'> 
3238</span>154.16(12)<span style='mso-spacerun:yes'>  </span>75.80(12)<o:p></o:p></span></p>
3239
3240<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3241style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3242</span>[ 0 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
3243style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'> 
3244</span>2.4620(31)<span style='mso-spacerun:yes'>  </span>154.16(12)<span
3245style='mso-spacerun:yes'>   </span>92.77(9)<span style='mso-spacerun:yes'>  
3246</span>124.40(11)<span style='mso-spacerun:yes'>  </span>75.80(12)<span
3247style='mso-spacerun:yes'>   </span>75.80(12)<o:p></o:p></span></p>
3248
3249<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3250
3251<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3252style='mso-spacerun:yes'> </span>Distances &amp; angles for CA2 at<span
3253style='mso-spacerun:yes'>      </span>0.24161<span
3254style='mso-spacerun:yes'>     </span>0.99231<span style='mso-spacerun:yes'>    
3255</span>0.25<o:p></o:p></span></p>
3256
3257<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3258
3259<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3260style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3261</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span>dist.<span
3262style='mso-spacerun:yes'>       </span>F4<span
3263style='mso-spacerun:yes'>          </span>O6<span
3264style='mso-spacerun:yes'>          </span>O7<span
3265style='mso-spacerun:yes'>          </span>O7<span
3266style='mso-spacerun:yes'>          </span>O7<o:p></o:p></span></p>
3267
3268<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3269style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
3270</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
3271style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
3272</span>2.3012(11)<o:p></o:p></span></p>
3273
3274<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3275style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3276</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
3277style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'>  
3278</span>2.350(4)<span style='mso-spacerun:yes'>   </span>152.07(12)<o:p></o:p></span></p>
3279
3280<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3281style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3282</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
3283style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
3284</span>2.5128(30)<span style='mso-spacerun:yes'>   </span>81.10(7)<span
3285style='mso-spacerun:yes'>   </span>74.63(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>O7<span style='mso-spacerun:yes'>     
3289</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
3290style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'> 
3291</span>2.3434(24)<span style='mso-spacerun:yes'>  </span>102.85(8)<span
3292style='mso-spacerun:yes'>    </span>85.36(8)<span style='mso-spacerun:yes'>  
3293</span>135.15(12)<o:p></o:p></span></p>
3294
3295<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3296style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3297</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
3298style='mso-spacerun:yes'>  </span>-3)<span style='mso-spacerun:yes'> 
3299</span>2.3434(24)<span style='mso-spacerun:yes'>  </span>102.85(8)<span
3300style='mso-spacerun:yes'>    </span>85.36(8)<span style='mso-spacerun:yes'>   
3301</span>77.50(6)<span style='mso-spacerun:yes'>   </span>141.17(14)<o:p></o:p></span></p>
3302
3303<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3304style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3305</span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
3306style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
3307</span>2.5128(30)<span style='mso-spacerun:yes'>   </span>81.10(7)<span
3308style='mso-spacerun:yes'>   </span>74.63(11)<span style='mso-spacerun:yes'>  
3309</span>58.76(12)<span style='mso-spacerun:yes'>    </span>77.50(6)<span
3310style='mso-spacerun:yes'>   </span>135.15(12)<o:p></o:p></span></p>
3311
3312<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3313
3314<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3315style='mso-spacerun:yes'> </span>Distances &amp; angles for P3 at<span
3316style='mso-spacerun:yes'>      </span>0.39715<span
3317style='mso-spacerun:yes'>     </span>0.36781<span style='mso-spacerun:yes'>    
3318</span>0.25<o:p></o:p></span></p>
3319
3320<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3321
3322<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3323style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3324</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span>dist.<span
3325style='mso-spacerun:yes'>       </span>O5<span
3326style='mso-spacerun:yes'>          </span>O6<span
3327style='mso-spacerun:yes'>          </span>O7<o:p></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>O5<span style='mso-spacerun:yes'>     
3331</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
3332style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'>  
3333</span>1.548(4)<o:p></o:p></span></p>
3334
3335<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3336style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3337</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
3338style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'>  
3339</span>1.569(4)<span style='mso-spacerun:yes'>   </span>110.37(23)<o:p></o:p></span></p>
3340
3341<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3342style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3343</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
3344style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
3345</span>1.5167(27)<span style='mso-spacerun:yes'>  </span>110.07(15)<span
3346style='mso-spacerun:yes'>  </span>108.77(15)<o:p></o:p></span></p>
3347
3348<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3349style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3350</span>[ 0 0 1]<span style='mso-spacerun:yes'>  </span>+(<span
3351style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
3352</span>1.5167(27)<span style='mso-spacerun:yes'>  </span>110.07(15)<span
3353style='mso-spacerun:yes'>  </span>108.77(15)<span style='mso-spacerun:yes'> 
3354</span>108.74(23)<o:p></o:p></span></p>
3355
3356<p class=MsoNormal>which is probably more reasonable.</p>
3357
3358<p class=MsoNormal>This concludes this tutorial for Rietveld refinement of
3359fluroapatite.</p>
3360
3361<p class=MsoNormal style='margin-left:.25in'><o:p>&nbsp;</o:p></p>
3362
3363<p class=MsoNormal style='margin-left:.25in'><o:p>&nbsp;</o:p></p>
3364
3365</div>
3366
3367</body>
3368
3369</html>
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