source: Tutorials/LabData/Laboratory X.htm @ 1735

Last change on this file since 1735 was 1735, checked in by vondreele, 7 years ago

revise LabData? exercise

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412  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
413  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
414  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
415  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
416  <w:LsdException Locked="false" Priority="34" QFormat="true"
417   Name="List Paragraph"/>
418  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
419  <w:LsdException Locked="false" Priority="30" QFormat="true"
420   Name="Intense Quote"/>
421  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
422  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
423  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
424  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
425  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
426  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
427  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
428  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
429  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
430  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
431  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
432  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
433  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
434  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
435  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
436  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
437  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
438  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
439  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
440  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
441  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
442  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
443  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
444  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
445  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
446  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
447  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
448  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
449  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
450  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
451  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
452  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
453  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
454  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
455  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
456  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
457  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
458  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
459  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
460  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
461  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
462  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
463  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
464  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
465  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
466  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
467  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
468  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
469  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
470  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
471  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
472  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
473  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
474  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
475  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
476  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
477  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
478  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
479  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
480  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
481  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
482  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
483  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
484  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
485  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
486  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
487  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
488  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
489  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
490  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
491  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
492  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
493  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
494  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
495  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
496  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
497  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
498  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
499  <w:LsdException Locked="false" Priority="19" QFormat="true"
500   Name="Subtle Emphasis"/>
501  <w:LsdException Locked="false" Priority="21" QFormat="true"
502   Name="Intense Emphasis"/>
503  <w:LsdException Locked="false" Priority="31" QFormat="true"
504   Name="Subtle Reference"/>
505  <w:LsdException Locked="false" Priority="32" QFormat="true"
506   Name="Intense Reference"/>
507  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
508  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
509   UnhideWhenUsed="true" Name="Bibliography"/>
510  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
511   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
512  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
513  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
514  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
515  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
516  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
517  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
518  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
519  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
520  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
521  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
522  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
523  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
524  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
525  <w:LsdException Locked="false" Priority="46"
526   Name="Grid Table 1 Light Accent 1"/>
527  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
528  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
529  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
530  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
531  <w:LsdException Locked="false" Priority="51"
532   Name="Grid Table 6 Colorful Accent 1"/>
533  <w:LsdException Locked="false" Priority="52"
534   Name="Grid Table 7 Colorful Accent 1"/>
535  <w:LsdException Locked="false" Priority="46"
536   Name="Grid Table 1 Light Accent 2"/>
537  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
538  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
539  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
540  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
541  <w:LsdException Locked="false" Priority="51"
542   Name="Grid Table 6 Colorful Accent 2"/>
543  <w:LsdException Locked="false" Priority="52"
544   Name="Grid Table 7 Colorful Accent 2"/>
545  <w:LsdException Locked="false" Priority="46"
546   Name="Grid Table 1 Light Accent 3"/>
547  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
548  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
549  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
550  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
551  <w:LsdException Locked="false" Priority="51"
552   Name="Grid Table 6 Colorful Accent 3"/>
553  <w:LsdException Locked="false" Priority="52"
554   Name="Grid Table 7 Colorful Accent 3"/>
555  <w:LsdException Locked="false" Priority="46"
556   Name="Grid Table 1 Light Accent 4"/>
557  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
558  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
559  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
560  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
561  <w:LsdException Locked="false" Priority="51"
562   Name="Grid Table 6 Colorful Accent 4"/>
563  <w:LsdException Locked="false" Priority="52"
564   Name="Grid Table 7 Colorful Accent 4"/>
565  <w:LsdException Locked="false" Priority="46"
566   Name="Grid Table 1 Light Accent 5"/>
567  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
568  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
569  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
570  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
571  <w:LsdException Locked="false" Priority="51"
572   Name="Grid Table 6 Colorful Accent 5"/>
573  <w:LsdException Locked="false" Priority="52"
574   Name="Grid Table 7 Colorful Accent 5"/>
575  <w:LsdException Locked="false" Priority="46"
576   Name="Grid Table 1 Light Accent 6"/>
577  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
578  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
579  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
580  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
581  <w:LsdException Locked="false" Priority="51"
582   Name="Grid Table 6 Colorful Accent 6"/>
583  <w:LsdException Locked="false" Priority="52"
584   Name="Grid Table 7 Colorful Accent 6"/>
585  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
586  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
587  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
588  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
589  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
590  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
591  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
592  <w:LsdException Locked="false" Priority="46"
593   Name="List Table 1 Light Accent 1"/>
594  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
595  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
596  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
597  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
598  <w:LsdException Locked="false" Priority="51"
599   Name="List Table 6 Colorful Accent 1"/>
600  <w:LsdException Locked="false" Priority="52"
601   Name="List Table 7 Colorful Accent 1"/>
602  <w:LsdException Locked="false" Priority="46"
603   Name="List Table 1 Light Accent 2"/>
604  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
605  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
606  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
607  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
608  <w:LsdException Locked="false" Priority="51"
609   Name="List Table 6 Colorful Accent 2"/>
610  <w:LsdException Locked="false" Priority="52"
611   Name="List Table 7 Colorful Accent 2"/>
612  <w:LsdException Locked="false" Priority="46"
613   Name="List Table 1 Light Accent 3"/>
614  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
615  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
616  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
617  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
618  <w:LsdException Locked="false" Priority="51"
619   Name="List Table 6 Colorful Accent 3"/>
620  <w:LsdException Locked="false" Priority="52"
621   Name="List Table 7 Colorful Accent 3"/>
622  <w:LsdException Locked="false" Priority="46"
623   Name="List Table 1 Light Accent 4"/>
624  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
625  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
626  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
627  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
628  <w:LsdException Locked="false" Priority="51"
629   Name="List Table 6 Colorful Accent 4"/>
630  <w:LsdException Locked="false" Priority="52"
631   Name="List Table 7 Colorful Accent 4"/>
632  <w:LsdException Locked="false" Priority="46"
633   Name="List Table 1 Light Accent 5"/>
634  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
635  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
636  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
637  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
638  <w:LsdException Locked="false" Priority="51"
639   Name="List Table 6 Colorful Accent 5"/>
640  <w:LsdException Locked="false" Priority="52"
641   Name="List Table 7 Colorful Accent 5"/>
642  <w:LsdException Locked="false" Priority="46"
643   Name="List Table 1 Light Accent 6"/>
644  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
645  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
646  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
647  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
648  <w:LsdException Locked="false" Priority="51"
649   Name="List Table 6 Colorful Accent 6"/>
650  <w:LsdException Locked="false" Priority="52"
651   Name="List Table 7 Colorful Accent 6"/>
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785        mso-style-priority:99;
786        color:blue;
787        text-decoration:underline;
788        text-underline:single;}
789a:visited, span.MsoHyperlinkFollowed
790        {mso-style-noshow:yes;
791        mso-style-priority:99;
792        color:purple;
793        text-decoration:underline;
794        text-underline:single;}
795p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
796        {mso-style-noshow:yes;
797        mso-style-priority:99;
798        mso-style-link:"Document Map Char";
799        margin:0in;
800        margin-bottom:.0001pt;
801        mso-pagination:widow-orphan;
802        font-size:8.0pt;
803        font-family:"Tahoma",sans-serif;
804        mso-fareast-font-family:"Times New Roman";
805        mso-fareast-theme-font:minor-fareast;}
806p
807        {mso-style-noshow:yes;
808        mso-style-priority:99;
809        mso-margin-top-alt:auto;
810        margin-right:0in;
811        mso-margin-bottom-alt:auto;
812        margin-left:0in;
813        mso-pagination:widow-orphan;
814        font-size:12.0pt;
815        font-family:"Times New Roman",serif;
816        mso-fareast-font-family:"Times New Roman";
817        mso-fareast-theme-font:minor-fareast;}
818pre
819        {mso-style-noshow:yes;
820        mso-style-priority:99;
821        mso-style-link:"HTML Preformatted Char";
822        margin:0in;
823        margin-bottom:.0001pt;
824        mso-pagination:widow-orphan;
825        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;
826        font-size:10.0pt;
827        font-family:"Courier New";
828        mso-fareast-font-family:"Times New Roman";}
829p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
830        {mso-style-noshow:yes;
831        mso-style-priority:99;
832        mso-style-link:"Balloon Text Char";
833        margin:0in;
834        margin-bottom:.0001pt;
835        mso-pagination:widow-orphan;
836        font-size:8.0pt;
837        font-family:"Tahoma",sans-serif;
838        mso-fareast-font-family:"Times New Roman";
839        mso-fareast-theme-font:minor-fareast;}
840span.MsoPlaceholderText
841        {mso-style-noshow:yes;
842        mso-style-priority:99;
843        mso-style-unhide:no;
844        color:gray;}
845p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
846        {mso-style-noshow:yes;
847        mso-style-priority:1;
848        mso-style-unhide:no;
849        mso-style-qformat:yes;
850        mso-style-parent:"";
851        margin:0in;
852        margin-bottom:.0001pt;
853        mso-pagination:widow-orphan;
854        font-size:12.0pt;
855        font-family:"Times New Roman",serif;
856        mso-fareast-font-family:"Times New Roman";
857        mso-fareast-theme-font:minor-fareast;}
858p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
859        {mso-style-noshow:yes;
860        mso-style-priority:34;
861        mso-style-unhide:no;
862        mso-style-qformat:yes;
863        margin-top:0in;
864        margin-right:0in;
865        margin-bottom:0in;
866        margin-left:.5in;
867        margin-bottom:.0001pt;
868        mso-add-space:auto;
869        mso-pagination:widow-orphan;
870        font-size:12.0pt;
871        font-family:"Times New Roman",serif;
872        mso-fareast-font-family:"Times New Roman";
873        mso-fareast-theme-font:minor-fareast;}
874p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
875        {mso-style-noshow:yes;
876        mso-style-priority:34;
877        mso-style-unhide:no;
878        mso-style-qformat:yes;
879        mso-style-type:export-only;
880        margin-top:0in;
881        margin-right:0in;
882        margin-bottom:0in;
883        margin-left:.5in;
884        margin-bottom:.0001pt;
885        mso-add-space:auto;
886        mso-pagination:widow-orphan;
887        font-size:12.0pt;
888        font-family:"Times New Roman",serif;
889        mso-fareast-font-family:"Times New Roman";
890        mso-fareast-theme-font:minor-fareast;}
891p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
892        {mso-style-noshow:yes;
893        mso-style-priority:34;
894        mso-style-unhide:no;
895        mso-style-qformat:yes;
896        mso-style-type:export-only;
897        margin-top:0in;
898        margin-right:0in;
899        margin-bottom:0in;
900        margin-left:.5in;
901        margin-bottom:.0001pt;
902        mso-add-space:auto;
903        mso-pagination:widow-orphan;
904        font-size:12.0pt;
905        font-family:"Times New Roman",serif;
906        mso-fareast-font-family:"Times New Roman";
907        mso-fareast-theme-font:minor-fareast;}
908p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
909        {mso-style-noshow:yes;
910        mso-style-priority:34;
911        mso-style-unhide:no;
912        mso-style-qformat:yes;
913        mso-style-type:export-only;
914        margin-top:0in;
915        margin-right:0in;
916        margin-bottom:0in;
917        margin-left:.5in;
918        margin-bottom:.0001pt;
919        mso-add-space:auto;
920        mso-pagination:widow-orphan;
921        font-size:12.0pt;
922        font-family:"Times New Roman",serif;
923        mso-fareast-font-family:"Times New Roman";
924        mso-fareast-theme-font:minor-fareast;}
925span.MsoIntenseReference
926        {mso-style-priority:32;
927        mso-style-unhide:no;
928        mso-style-qformat:yes;
929        font-variant:small-caps;
930        color:#C0504D;
931        mso-themecolor:accent2;
932        letter-spacing:.25pt;
933        font-weight:bold;
934        text-decoration:underline;
935        text-underline:single;}
936span.Heading1Char
937        {mso-style-name:"Heading 1 Char";
938        mso-style-priority:9;
939        mso-style-unhide:no;
940        mso-style-locked:yes;
941        mso-style-link:"Heading 1";
942        mso-ansi-font-size:24.0pt;
943        mso-bidi-font-size:24.0pt;
944        font-family:"Times New Roman",serif;
945        mso-ascii-font-family:"Times New Roman";
946        mso-fareast-font-family:"Times New Roman";
947        mso-fareast-theme-font:minor-fareast;
948        mso-hansi-font-family:"Times New Roman";
949        mso-bidi-font-family:"Times New Roman";
950        mso-font-kerning:18.0pt;
951        font-weight:bold;}
952span.Heading2Char
953        {mso-style-name:"Heading 2 Char";
954        mso-style-noshow:yes;
955        mso-style-priority:9;
956        mso-style-unhide:no;
957        mso-style-locked:yes;
958        mso-style-link:"Heading 2";
959        mso-ansi-font-size:18.0pt;
960        mso-bidi-font-size:18.0pt;
961        font-family:"Times New Roman",serif;
962        mso-ascii-font-family:"Times New Roman";
963        mso-fareast-font-family:"Times New Roman";
964        mso-fareast-theme-font:minor-fareast;
965        mso-hansi-font-family:"Times New Roman";
966        mso-bidi-font-family:"Times New Roman";
967        font-weight:bold;}
968span.Heading3Char
969        {mso-style-name:"Heading 3 Char";
970        mso-style-noshow:yes;
971        mso-style-priority:9;
972        mso-style-unhide:no;
973        mso-style-locked:yes;
974        mso-style-link:"Heading 3";
975        mso-ansi-font-size:13.5pt;
976        mso-bidi-font-size:13.5pt;
977        font-family:"Times New Roman",serif;
978        mso-ascii-font-family:"Times New Roman";
979        mso-fareast-font-family:"Times New Roman";
980        mso-fareast-theme-font:minor-fareast;
981        mso-hansi-font-family:"Times New Roman";
982        mso-bidi-font-family:"Times New Roman";
983        font-weight:bold;}
984span.Heading4Char
985        {mso-style-name:"Heading 4 Char";
986        mso-style-noshow:yes;
987        mso-style-priority:9;
988        mso-style-unhide:no;
989        mso-style-locked:yes;
990        mso-style-link:"Heading 4";
991        mso-ansi-font-size:13.0pt;
992        mso-bidi-font-size:13.0pt;
993        font-family:"Cambria",serif;
994        mso-ascii-font-family:Cambria;
995        mso-ascii-theme-font:major-latin;
996        mso-fareast-font-family:"Times New Roman";
997        mso-fareast-theme-font:major-fareast;
998        mso-hansi-font-family:Cambria;
999        mso-hansi-theme-font:major-latin;
1000        mso-bidi-font-family:"Times New Roman";
1001        mso-bidi-theme-font:major-bidi;
1002        color:#4F81BD;
1003        mso-themecolor:accent1;
1004        font-weight:bold;
1005        font-style:italic;}
1006span.Heading5Char
1007        {mso-style-name:"Heading 5 Char";
1008        mso-style-noshow:yes;
1009        mso-style-priority:9;
1010        mso-style-unhide:no;
1011        mso-style-locked:yes;
1012        mso-style-link:"Heading 5";
1013        mso-ansi-font-size:12.0pt;
1014        mso-bidi-font-size:12.0pt;
1015        font-family:"Times New Roman",serif;
1016        mso-ascii-font-family:"Times New Roman";
1017        mso-fareast-font-family:"Times New Roman";
1018        mso-fareast-theme-font:minor-fareast;
1019        mso-hansi-font-family:"Times New Roman";
1020        mso-bidi-font-family:"Times New Roman";
1021        color:#4F4FFF;
1022        font-weight:bold;}
1023span.HTMLPreformattedChar
1024        {mso-style-name:"HTML Preformatted Char";
1025        mso-style-noshow:yes;
1026        mso-style-priority:99;
1027        mso-style-unhide:no;
1028        mso-style-locked:yes;
1029        mso-style-link:"HTML Preformatted";
1030        font-family:"Courier New";
1031        mso-ascii-font-family:"Courier New";
1032        mso-fareast-font-family:"Times New Roman";
1033        mso-hansi-font-family:"Courier New";
1034        mso-bidi-font-family:"Courier New";}
1035span.DocumentMapChar
1036        {mso-style-name:"Document Map Char";
1037        mso-style-noshow:yes;
1038        mso-style-priority:99;
1039        mso-style-unhide:no;
1040        mso-style-locked:yes;
1041        mso-style-link:"Document Map";
1042        mso-ansi-font-size:8.0pt;
1043        mso-bidi-font-size:8.0pt;
1044        font-family:"Tahoma",sans-serif;
1045        mso-ascii-font-family:Tahoma;
1046        mso-fareast-font-family:"Times New Roman";
1047        mso-fareast-theme-font:minor-fareast;
1048        mso-hansi-font-family:Tahoma;
1049        mso-bidi-font-family:Tahoma;}
1050span.BalloonTextChar
1051        {mso-style-name:"Balloon Text Char";
1052        mso-style-noshow:yes;
1053        mso-style-priority:99;
1054        mso-style-unhide:no;
1055        mso-style-locked:yes;
1056        mso-style-link:"Balloon Text";
1057        mso-ansi-font-size:8.0pt;
1058        mso-bidi-font-size:8.0pt;
1059        font-family:"Tahoma",sans-serif;
1060        mso-ascii-font-family:Tahoma;
1061        mso-fareast-font-family:"Times New Roman";
1062        mso-fareast-theme-font:minor-fareast;
1063        mso-hansi-font-family:Tahoma;
1064        mso-bidi-font-family:Tahoma;}
1065span.SpellE
1066        {mso-style-name:"";
1067        mso-spl-e:yes;}
1068span.GramE
1069        {mso-style-name:"";
1070        mso-gram-e:yes;}
1071.MsoChpDefault
1072        {mso-style-type:export-only;
1073        mso-default-props:yes;
1074        font-size:10.0pt;
1075        mso-ansi-font-size:10.0pt;
1076        mso-bidi-font-size:10.0pt;
1077        mso-ascii-font-family:Calibri;
1078        mso-ascii-theme-font:minor-latin;
1079        mso-fareast-font-family:Calibri;
1080        mso-fareast-theme-font:minor-latin;
1081        mso-hansi-font-family:Calibri;
1082        mso-hansi-theme-font:minor-latin;
1083        mso-bidi-font-family:"Times New Roman";
1084        mso-bidi-theme-font:minor-bidi;}
1085@page WordSection1
1086        {size:8.5in 11.0in;
1087        margin:1.0in 1.0in 1.0in 1.0in;
1088        mso-header-margin:.5in;
1089        mso-footer-margin:.5in;
1090        mso-paper-source:0;}
1091div.WordSection1
1092        {page:WordSection1;}
1093 /* List Definitions */
1094 @list l0
1095        {mso-list-id:72943423;
1096        mso-list-type:hybrid;
1097        mso-list-template-ids:596828552 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1098@list l0:level1
1099        {mso-level-tab-stop:none;
1100        mso-level-number-position:left;
1101        text-indent:-.25in;}
1102@list l0:level2
1103        {mso-level-number-format:alpha-lower;
1104        mso-level-tab-stop:none;
1105        mso-level-number-position:left;
1106        text-indent:-.25in;}
1107@list l0:level3
1108        {mso-level-number-format:roman-lower;
1109        mso-level-tab-stop:none;
1110        mso-level-number-position:right;
1111        text-indent:-9.0pt;}
1112@list l0:level4
1113        {mso-level-tab-stop:none;
1114        mso-level-number-position:left;
1115        text-indent:-.25in;}
1116@list l0:level5
1117        {mso-level-number-format:alpha-lower;
1118        mso-level-tab-stop:none;
1119        mso-level-number-position:left;
1120        text-indent:-.25in;}
1121@list l0:level6
1122        {mso-level-number-format:roman-lower;
1123        mso-level-tab-stop:none;
1124        mso-level-number-position:right;
1125        text-indent:-9.0pt;}
1126@list l0:level7
1127        {mso-level-tab-stop:none;
1128        mso-level-number-position:left;
1129        text-indent:-.25in;}
1130@list l0:level8
1131        {mso-level-number-format:alpha-lower;
1132        mso-level-tab-stop:none;
1133        mso-level-number-position:left;
1134        text-indent:-.25in;}
1135@list l0:level9
1136        {mso-level-number-format:roman-lower;
1137        mso-level-tab-stop:none;
1138        mso-level-number-position:right;
1139        text-indent:-9.0pt;}
1140@list l1
1141        {mso-list-id:224948912;
1142        mso-list-type:hybrid;
1143        mso-list-template-ids:1354009666 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1144@list l1:level1
1145        {mso-level-tab-stop:none;
1146        mso-level-number-position:left;
1147        text-indent:-.25in;}
1148@list l1:level2
1149        {mso-level-number-format:alpha-lower;
1150        mso-level-tab-stop:none;
1151        mso-level-number-position:left;
1152        text-indent:-.25in;}
1153@list l1:level3
1154        {mso-level-number-format:roman-lower;
1155        mso-level-tab-stop:none;
1156        mso-level-number-position:right;
1157        text-indent:-9.0pt;}
1158@list l1:level4
1159        {mso-level-tab-stop:none;
1160        mso-level-number-position:left;
1161        text-indent:-.25in;}
1162@list l1:level5
1163        {mso-level-number-format:alpha-lower;
1164        mso-level-tab-stop:none;
1165        mso-level-number-position:left;
1166        text-indent:-.25in;}
1167@list l1:level6
1168        {mso-level-number-format:roman-lower;
1169        mso-level-tab-stop:none;
1170        mso-level-number-position:right;
1171        text-indent:-9.0pt;}
1172@list l1:level7
1173        {mso-level-tab-stop:none;
1174        mso-level-number-position:left;
1175        text-indent:-.25in;}
1176@list l1:level8
1177        {mso-level-number-format:alpha-lower;
1178        mso-level-tab-stop:none;
1179        mso-level-number-position:left;
1180        text-indent:-.25in;}
1181@list l1:level9
1182        {mso-level-number-format:roman-lower;
1183        mso-level-tab-stop:none;
1184        mso-level-number-position:right;
1185        text-indent:-9.0pt;}
1186@list l2
1187        {mso-list-id:608973138;
1188        mso-list-type:hybrid;
1189        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1190@list l2:level1
1191        {mso-level-tab-stop:none;
1192        mso-level-number-position:left;
1193        text-indent:-.25in;}
1194@list l2:level2
1195        {mso-level-number-format:alpha-lower;
1196        mso-level-tab-stop:none;
1197        mso-level-number-position:left;
1198        text-indent:-.25in;}
1199@list l2:level3
1200        {mso-level-number-format:roman-lower;
1201        mso-level-tab-stop:none;
1202        mso-level-number-position:right;
1203        text-indent:-9.0pt;}
1204@list l2:level4
1205        {mso-level-tab-stop:none;
1206        mso-level-number-position:left;
1207        text-indent:-.25in;}
1208@list l2:level5
1209        {mso-level-number-format:alpha-lower;
1210        mso-level-tab-stop:none;
1211        mso-level-number-position:left;
1212        text-indent:-.25in;}
1213@list l2:level6
1214        {mso-level-number-format:roman-lower;
1215        mso-level-tab-stop:none;
1216        mso-level-number-position:right;
1217        text-indent:-9.0pt;}
1218@list l2:level7
1219        {mso-level-tab-stop:none;
1220        mso-level-number-position:left;
1221        text-indent:-.25in;}
1222@list l2:level8
1223        {mso-level-number-format:alpha-lower;
1224        mso-level-tab-stop:none;
1225        mso-level-number-position:left;
1226        text-indent:-.25in;}
1227@list l2:level9
1228        {mso-level-number-format:roman-lower;
1229        mso-level-tab-stop:none;
1230        mso-level-number-position:right;
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1286
1287<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1288
1289<div class=WordSection1>
1290
1291<h1><strong><span style='mso-bidi-font-weight:normal'>Laboratory X-ray Powder
1292Data - Fluroapatite</span><o:p></o:p></strong></h1>
1293
1294<p class=MsoNormal>In this tutorial you will refine the structure of <span
1295class=SpellE>fluoroapatite</span>, <span class=GramE>Ca<sub>5</sub>F(</span>PO<sub>4</sub>)<sub>3</sub>,
1296using constant wavelength laboratory X-ray powder diffraction data. At the
1297completion of the refinement you will then prepare a drawing of the <span
1298class=SpellE>fluoroapatite</span> structure. The structure is hexagonal with
1299four different kinds of atoms spread over seven different sites. The data was
1300taken on a conventional Bragg-Brentano powder diffractometer using <span
1301class=SpellE>CuK</span><sub><span style='font-family:Symbol'>a</span></sub>
1302radiation.</p>
1303
1304<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1305
1306<p class=MsoNormal>We suggest that you do the <b style='mso-bidi-font-weight:
1307normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1308minor-latin;mso-hansi-theme-font:minor-latin'>Neutron CW Powder Data</span></b>
1309exercise first before doing this one. Some things are covered there in more
1310detail that we will not cover here.</p>
1311
1312<h2>Step 1: read in the data file</h2>
1313
1314<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1315style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1316style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1317the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1318mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1319Calibri;mso-bidi-theme-font:minor-latin'>Import/Import Powder Data/from GSAS
1320file</span></b> menu item to read the data file into GSAS-II. This read option
1321is set to read any of the powder data formats (except neutron TOF time map
1322files) defined for GSAS (angles in <span class=SpellE>centidegrees</span>). The
1323<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1324style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1325mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1326minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
1327class=SpellE>Topas</span>, etc. can also be read via the <b style='mso-bidi-font-weight:
1328normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1329minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1330mso-bidi-theme-font:minor-latin'>Import/Import Powder Data</span></b>
1331menus.<span style='mso-spacerun:yes'>  </span>Change the file directory to <b
1332style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1333mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1334Calibri;mso-bidi-theme-font:minor-latin'>exercises/<span class=SpellE>LabData</span></span></b><span
1335style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1336mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1337minor-latin'> to find the file; you will need to change the file type to <b
1338style='mso-bidi-font-weight:normal'>any file (*.*)</b> to find the desired
1339file.</span></p>
1340
1341<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1342style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1343style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1344the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1345mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1346Calibri;mso-bidi-theme-font:minor-latin'>FAP.XRA</span></b><span
1347style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1348mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1349minor-latin'> data</span> file in the first dialog and press <b
1350style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1351mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1352Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
1353Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span
1354style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1355mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1356minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
1357style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1358mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1359minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1360style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1361mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1362Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to
1363proceed.</p>
1364
1365<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1366style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1367style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1368the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1369mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1370Calibri;mso-bidi-theme-font:minor-latin'>INST_XRY.PRM</span></b> instrument
1371parameter file in the second dialog and press <b style='mso-bidi-font-weight:
1372normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1373minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1374mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
1375
1376<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
1377style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1378mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1379minor-latin'>GSAS-II data tree</span></b> window will have several entries and
1380the plot window will show the powder pattern</p>
1381
1382<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
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1407
1408<h2>Step 2: Create the phase</h2>
1409
1410<p class=MsoNormal>For this step we will take advantage of having an old GSAS
1411experiment file with all the parameters for <span class=SpellE>fluroapatite</span>
1412otherwise you’ll have to follow the steps used for the <a
1413href="Neutron%20CW%20Powder%20Data.htm">CW neutron example on garnet</a> with
1414the following information:</p>
1415
1416<p class=MsoNormal>Phase name = ‘<span class=SpellE>fap</span>’, Space group =
1417P 63/m, unit cell a = 9.372, c = 6.886</p>
1418
1419<p class=MsoNormal>Atom coordinates:</p>
1420
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1433  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
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1439  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
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1445  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
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1453  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
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1460  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
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1546  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1547  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1548  mso-add-space:auto;text-align:center'>0.0</p>
1549  </td>
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 <span class=SpellE>fluroapatite</span> phase
1655information from the file FAP.EXP use the <b style='mso-bidi-font-weight:normal'><span
1656style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1657mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1658minor-latin'>Import/Import Phase menu</span></b> <span class=SpellE>menu</span>
1659to see a pulldown menu. Select <b style='mso-bidi-font-weight:normal'><span
1660style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1661mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1662minor-latin'>from GSAS .EXP file. </span></b>The file selection dialog will
1663still be set to the directory the data was found; click on <b style='mso-bidi-font-weight:
1664normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1665minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1666mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b> and <b style='mso-bidi-font-weight:
1667normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1668minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1669mso-bidi-theme-font:minor-latin'>Open</span></b> to open it. You will see an <span
1670class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1671"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1672minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
1673style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1674mso-hansi-theme-font:minor-latin'> this the file you want?</span></b> <span
1675class=GramE>dialog</span>; press <b style='mso-bidi-font-weight:normal'><span
1676style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1677mso-hansi-theme-font:minor-latin'>Yes</span></b> to proceed. A small dialog box
1678with a phase name of ‘<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1679style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1680mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1681minor-latin'>fap</span></b></span>’ will appear. We didn’t change it so press <b
1682style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1683mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1684Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b> to accept it. Next an <b
1685style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1686mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Add
1687histogram(s)</span></b> dialog will appear; select the <b style='mso-bidi-font-weight:
1688normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1689minor-latin;mso-hansi-theme-font:minor-latin'>PWDR FAP.XRA</span></b> item and
1690press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1691mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.</p>
1692
1693<h2>Step 3 First view of the general phase information</h2>
1694
1695<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1696style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1697mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1698minor-latin'>GSAS-II data tree</span></b> should now have a <b
1699style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1700mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1701Calibri;mso-bidi-theme-font:minor-latin'>Phase</span></b> entry of <span
1702class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1703"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1704minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>fap</span></b></span>.
1705Select it.to view the <span class=SpellE>fap</span> phase information</p>
1706
1707<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1708 id="Picture_x0020_6" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:487.5pt;
1709 height:375pt;visibility:visible;mso-wrap-style:square'>
1710 <v:imagedata src="Laboratory%20X_files/image002.png" o:title=""/>
1711</v:shape><![endif]--><![if !vml]><img border=0 width=650 height=500
1712src="Laboratory%20X_files/image002.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1713
1714<p class=MsoNormal>You can see that the number of each kind of atom gives 2
1715formula units per cell. The <b style='mso-bidi-font-weight:normal'><span
1716style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1717mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1718minor-latin'>Data</span></b> tab will show the sample broadening information,
1719etc. associated with the powder data set we just loaded.</p>
1720
1721<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1722 id="Picture_x0020_22" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:342.75pt;
1723 height:375pt;visibility:visible;mso-wrap-style:square'>
1724 <v:imagedata src="Laboratory%20X_files/image003.png" o:title=""/>
1725</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=500
1726src="Laboratory%20X_files/image003.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1727
1728<p class=MsoNormal>We will return to this window later when we consider the
1729effect of crystallite size and mustrain broadening.</p>
1730
1731<h2>Step 4: Adjust background parameterization</h2>
1732
1733<p class=MsoNormal>You may have noticed that the background in this powder
1734pattern rises significantly at low angles; there is also a less apparent rise
1735at the high angle end as well. The default background function doesn’t handle
1736this very well so find the <b style='mso-bidi-font-weight:normal'><span
1737style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1738mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1739minor-latin'>Background</span></b> item under <b style='mso-bidi-font-weight:
1740normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1741minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1742mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1</span></b> in the <b
1743style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1744mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1745Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and press
1746it. The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1747mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1748Calibri;mso-bidi-theme-font:minor-latin'>Background</span></b> window will
1749appear</p>
1750
1751<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1752 id="Picture_x0020_3" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:294pt;
1753 height:141pt;visibility:visible;mso-wrap-style:square'>
1754 <v:imagedata src="Laboratory%20X_files/image004.png" o:title=""/>
1755</v:shape><![endif]--><![if !vml]><img border=0 width=392 height=188
1756src="Laboratory%20X_files/image004.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1757
1758<p class=MsoNormal>Change the background function to <b style='mso-bidi-font-weight:
1759normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1760minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1761mso-bidi-theme-font:minor-latin'>log interpolate</span></b> and the number of
1762coefficients to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1763"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1764minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>9. </span></b>This
1765will put background points at the two limits and at equal spaces in <span
1766class=GramE>log(</span>2<span style='font-family:Symbol'>Q</span>) in between
1767so there are more where the background is changing most rapidly. A linear
1768interpolation is then used to compute the background for all points in the pattern
1769during the Rietveld refinement.</p>
1770
1771<h2>Step 5 1<sup>st</sup> Rietveld refinement</h2>
1772
1773<p class=MsoNormal>You are now ready for the 1<sup>st</sup> Rietveld
1774refinement; the histogram scale (found in <b style='mso-bidi-font-weight:normal'><span
1775style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1776mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1777minor-latin'>Sample Parameters</span></b>) and background will be refined.
1778Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1779mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1780Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> in the <b
1781style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1782mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1783Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> menu. You
1784will be asked for a project file name, we used ‘<span class=SpellE>f<b
1785style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1786mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1787Calibri;mso-bidi-theme-font:minor-latin'>ap</span></b></span>’ and made the
1788file <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1789style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1790mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1791minor-latin'>fap.gpx</span></b></span>. The refinement proceeds and when
1792complete (<span class=SpellE>Rwp</span> ~45.2%) a small dialog box will appear
1793asking <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1794mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1795Calibri;mso-bidi-theme-font:minor-latin'>Load new result?</span></b> Press <b
1796style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1797mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1798Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>; the windows will be
1799updated and a new plot is displayed.</p>
1800
1801<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1802 id="Picture_x0020_24" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
1803 height:450pt;visibility:visible;mso-wrap-style:square'>
1804 <v:imagedata src="Laboratory%20X_files/image005.png" o:title=""/>
1805</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1806src="Laboratory%20X_files/image005.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
1807
1808<p class=MsoNormal>Expanding the plot shows that much of the difference is that
1809the calculated peaks are out of place. This is due to lattice parameters and
1810also that in this Bragg-Brentano experiment the sample position is offset from
1811the focusing circle. <b style='mso-bidi-font-weight:normal'>Important</b>: this
1812is the most likely reason for peaks displacement errors in laboratory data, not
1813the zero point. The lattice parameter flag is on the <b style='mso-bidi-font-weight:
1814normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1815minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1816mso-bidi-theme-font:minor-latin'>General</span></b> tab for the <b
1817style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1818mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1819Calibri;mso-bidi-theme-font:minor-latin'>Phase</span></b> <span class=SpellE><b
1820style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1821mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1822Calibri;mso-bidi-theme-font:minor-latin'>fap</span></b></span> and the sample displacement
1823is found on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1824"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1825minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Sample
1826Parameters</span></b> item under <b style='mso-bidi-font-weight:normal'><span
1827style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1828mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1829minor-latin'>PWDR FAP.XRA: BANK1 </span></b>in the <b style='mso-bidi-font-weight:
1830normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1831minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1832mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. Go to both
1833places and set those flags; make sure that the <b style='mso-bidi-font-weight:
1834normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1835minor-latin;mso-hansi-theme-font:minor-latin'>Diffractometer type</span></b> is
1836<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1837mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Bragg-Brentano</span></b>.</p>
1838
1839<h2>Step 6 2<sup>nd</sup> Rietveld refinement</h2>
1840
1841<p class=MsoNormal>Now do the Rietveld refinement by <b style='mso-bidi-font-weight:
1842normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1843minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1844mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu on <b
1845style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1846mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1847Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.
1848The plot will be</p>
1849
1850<p class=MsoNormal><!--[if gte vml 1]><v:shapetype id="_x0000_t202"
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1859 mso-wrap-distance-bottom:0;mso-position-horizontal:absolute;
1860 mso-position-horizontal-relative:text;mso-position-vertical:absolute;
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1893" stroked="f"/><![endif]--><![if !vml]><span style='mso-ignore:vglayout;
1894position:absolute;z-index:251659264;margin-left:318px;margin-top:115px;
1895width:252px;height:218px'>
1896
1897<table cellpadding=0 cellspacing=0>
1898 <tr>
1899  <td width=252 height=218 bgcolor=white style='vertical-align:top;background:
1900  white'><![endif]><![if !mso]><span style='position:absolute;mso-ignore:vglayout;
1901  z-index:251659264'>
1902  <table cellpadding=0 cellspacing=0 width="100%">
1903   <tr>
1904    <td><![endif]>
1905    <div v:shape="Text_x0020_Box_x0020_2" style='padding:3.6pt 7.2pt 3.6pt 7.2pt'
1906    class=shape>
1907    <p class=MsoNormal><span style='font-size:10.0pt;font-family:"Calibri",sans-serif;
1908    mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;
1909    mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;
1910    mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi;
1911    mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_i1025"
1912     type="#_x0000_t75" style='width:125.25pt;height:145.5pt;visibility:visible;
1913     mso-wrap-style:square'>
1914     <v:imagedata src="Laboratory%20X_files/image006.png" o:title="" croptop="12233f"
1915      cropbottom="8083f" cropleft="21159f" cropright="21533f"/>
1916    </v:shape><![endif]--><![if !vml]><img width=167 height=194
1917    src="Laboratory%20X_files/image007.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
1918    </div>
1919    <![if !mso]></td>
1920   </tr>
1921  </table>
1922  </span><![endif]><![if !mso & !vml]>&nbsp;<![endif]><![if !vml]></td>
1923 </tr>
1924</table>
1925
1926</span><![endif]><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1927 id="Picture_x0020_25" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;
1928 height:450pt;visibility:visible;mso-wrap-style:square'>
1929 <v:imagedata src="Laboratory%20X_files/image008.png" o:title=""/>
1930</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1931src="Laboratory%20X_files/image008.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
1932
1933<p class=MsoNormal><span class=GramE>noticeably</span> improved (<span
1934class=SpellE>Rwp</span> ~14.5%). Close inspection (see inset) shows that most
1935of the differences are in the widths of the peaks so we should refine
1936crystallite size and <span class=SpellE>mustrain</span> parameters next.</p>
1937
1938<h2>Step 7 3<sup>rd</sup> Rietveld refinement</h2>
1939
1940<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1941style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1942mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1943minor-latin'>Phases/<span class=SpellE>fap</span></span></b> item in the <b
1944style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1945mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1946Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and then
1947select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1948"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1949minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Data</span></b>
1950tab and set the refine flags for both size and <span class=SpellE>mustrain</span>.
1951The window should look like</p>
1952
1953<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1954 id="Picture_x0020_26" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:342.75pt;
1955 height:375pt;visibility:visible;mso-wrap-style:square'>
1956 <v:imagedata src="Laboratory%20X_files/image009.png" o:title=""/>
1957</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=500
1958src="Laboratory%20X_files/image009.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
1959
1960<p class=MsoNormal>Now do the refinement; press the <b style='mso-bidi-font-weight:
1961normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1962minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1963mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu item on the <b
1964style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1965mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1966Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.
1967Do not be alarmed about how the <span class=SpellE>Rwp</span> jumps around on
1968the progress bar; that is a consequence of how the <span class=SpellE>Levenberg</span>-Marquardt
1969algorithm does a least squares minimization. The result in the end is
1970noticeably better than before (<span class=SpellE>Rwp</span>=11.2%)</p>
1971
1972<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1973 id="Picture_x0020_27" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
1974 height:450pt;visibility:visible;mso-wrap-style:square'>
1975 <v:imagedata src="Laboratory%20X_files/image010.png" o:title=""/>
1976</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1977src="Laboratory%20X_files/image010.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
1978
1979<h2>Step 8. 4<sup>th</sup> Rietveld refinement</h2>
1980
1981<p class=MsoNormal>Now we can refine atom parameters. Select <b
1982style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1983mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1984Calibri;mso-bidi-theme-font:minor-latin'>Phases/<span class=SpellE>fap</span> </span></b>and
1985the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1986mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1987Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab; the <b
1988style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1989mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1990Calibri;mso-bidi-theme-font:minor-latin'>Phase data for <span class=SpellE>fap</span></span></b>
1991window will display</p>
1992
1993<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1994 id="Picture_x0020_28" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
1995 height:225pt;visibility:visible;mso-wrap-style:square'>
1996 <v:imagedata src="Laboratory%20X_files/image011.png" o:title=""/>
1997</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1998src="Laboratory%20X_files/image011.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
1999
2000<p class=MsoNormal>Double click the <b style='mso-bidi-font-weight:normal'><span
2001style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2002mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2003minor-latin'>refine</span></b> column header; a new window will show <b
2004style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2005mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2006Calibri;mso-bidi-theme-font:minor-latin'>Refinement controls</span></b></p>
2007
2008<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2009 id="Picture_x0020_23" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:259.5pt;
2010 height:252pt;visibility:visible;mso-wrap-style:square'>
2011 <v:imagedata src="Laboratory%20X_files/image012.png" o:title=""/>
2012</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
2013src="Laboratory%20X_files/image012.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
2014
2015<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2016style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2017mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2018minor-latin'>X - coordinates</span></b> and <b style='mso-bidi-font-weight:
2019normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2020minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2021mso-bidi-theme-font:minor-latin'>U - thermal parameters</span></b> and press <b
2022style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2023mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2024Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. The <b
2025style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2026mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2027Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab will show new <b
2028style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2029mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2030Calibri;mso-bidi-theme-font:minor-latin'>refine</span></b> flags</p>
2031
2032<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2033 id="Picture_x0020_29" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
2034 height:225pt;visibility:visible;mso-wrap-style:square'>
2035 <v:imagedata src="Laboratory%20X_files/image013.png" o:title=""/>
2036</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
2037src="Laboratory%20X_files/image013.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
2038
2039<p class=MsoNormal>Now run the refinement; press the <b style='mso-bidi-font-weight:
2040normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2041minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2042mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu item on the <b
2043style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2044mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2045Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.
2046The result is a bit better (<span class=SpellE>Rwp</span>=10.4%) and the plot
2047is pretty much the same as before</p>
2048
2049<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2050 id="Picture_x0020_30" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
2051 height:450pt;visibility:visible;mso-wrap-style:square'>
2052 <v:imagedata src="Laboratory%20X_files/image014.png" o:title=""/>
2053</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2054src="Laboratory%20X_files/image014.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
2055
2056<p class=MsoNormal><span class=GramE>and</span> the atom parameters are</p>
2057
2058<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2059 id="_x0000_i1032" type="#_x0000_t75" style='width:525pt;height:225pt;
2060 visibility:visible;mso-wrap-style:square'>
2061 <v:imagedata src="Laboratory%20X_files/image015.png" o:title=""/>
2062</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
2063src="Laboratory%20X_files/image015.png" v:shapes="_x0000_i1032"><![endif]></span></p>
2064
2065<p class=MsoNormal>The refinement is now essentially complete. The file <span
2066class=SpellE>fap.lst</span> has the result of the last cycle of refinement with
2067values and <span class=SpellE>esds</span> for all the parameters</p>
2068
2069<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2070font-family:"Courier New";font-weight:normal'>Refinement results:<o:p></o:p></span></h2>
2071
2072<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2073font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<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>Number of function calls: <span class=GramE>12<span
2078style='mso-spacerun:yes'>  </span>Number</span> of observations:<span
2079style='mso-spacerun:yes'>  </span>5751<span style='mso-spacerun:yes'> 
2080</span>Number of parameters:<span style='mso-spacerun:yes'>  </span>34<o:p></o:p></span></h2>
2081
2082<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2083font-family:"Courier New";font-weight:normal'><span
2084style='mso-spacerun:yes'> </span>Refinement time =<span
2085style='mso-spacerun:yes'>   </span>12.605s,<span style='mso-spacerun:yes'>   
2086</span>3.151s/cycle, for 4 cycles<o:p></o:p></span></h2>
2087
2088<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2089font-family:"Courier New";font-weight:normal'><span
2090style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span>
2091=<span style='mso-spacerun:yes'>   </span>10.38%, chi**2 =<span
2092style='mso-spacerun:yes'>      </span>19687.8, reduced chi**2 =<span
2093style='mso-spacerun:yes'>   </span>3.44<o:p></o:p></span></h2>
2094
2095<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2096font-family:"Courier New";font-weight:normal'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2097
2098<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2099font-family:"Courier New";font-weight:normal'>Variables generated by
2100constraints<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'><o:p>&nbsp;</o:p></span></h2>
2104
2105<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2106font-family:"Courier New";font-weight:normal'><span
2107style='mso-spacerun:yes'> </span><span class=GramE>name<span
2108style='mso-spacerun:yes'>  </span>:</span><span
2109style='mso-spacerun:yes'>          </span>0::A0<o:p></o:p></span></h2>
2110
2111<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2112font-family:"Courier New";font-weight:normal'><span
2113style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2114style='mso-spacerun:yes'>         </span>0.0152<o:p></o:p></span></h2>
2115
2116<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2117font-family:"Courier New";font-weight:normal'><span
2118style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2119style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>        
2120</span>0.0000<o:p></o:p></span></h2>
2121
2122<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2123font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2124
2125<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2126font-family:"Courier New";font-weight:normal'><span
2127style='mso-spacerun:yes'> </span>Phases:<o:p></o:p></span></h2>
2128
2129<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2130font-family:"Courier New";font-weight:normal'><span
2131style='mso-spacerun:yes'> </span>Result for phase:<span
2132style='mso-spacerun:yes'>  </span><span class=SpellE>fap</span><o:p></o:p></span></h2>
2133
2134<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2135font-family:"Courier New";font-weight:normal'><span
2136style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <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><span class=GramE>names :</span><span
2141style='mso-spacerun:yes'>            </span>A11<span
2142style='mso-spacerun:yes'>            </span>A22<span
2143style='mso-spacerun:yes'>            </span>A33<span
2144style='mso-spacerun:yes'>            </span>A12<span
2145style='mso-spacerun:yes'>            </span>A13<span
2146style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></h2>
2147
2148<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2149font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2150</span><span class=GramE>values</span>:<span style='mso-spacerun:yes'>   
2151</span>0.015180436<span style='mso-spacerun:yes'>    </span>0.015180436<span
2152style='mso-spacerun:yes'>    </span>0.021090011<span
2153style='mso-spacerun:yes'>    </span>0.015180436<span
2154style='mso-spacerun:yes'>    </span>0.000000000<span
2155style='mso-spacerun:yes'>    </span>0.000000000<o:p></o:p></span></h2>
2156
2157<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2158font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2159</span><span class=SpellE><span class=GramE>esds</span></span><span
2160class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2161style='mso-spacerun:yes'>    </span>0.000000320<span
2162style='mso-spacerun:yes'>                   </span>0.000000255<span
2163style='mso-spacerun:yes'>                                             </span><o:p></o:p></span></h2>
2164
2165<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2166font-family:"Courier New";font-weight:normal'><span
2167style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></h2>
2168
2169<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2170font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2171</span><span class=GramE>names :</span><span
2172style='mso-spacerun:yes'>           </span>a<span
2173style='mso-spacerun:yes'>           </span>b<span
2174style='mso-spacerun:yes'>       </span><span
2175style='mso-spacerun:yes'>    </span>c<span style='mso-spacerun:yes'>      
2176</span>alpha<span style='mso-spacerun:yes'>        </span>beta<span
2177style='mso-spacerun:yes'>       </span>gamma<span
2178style='mso-spacerun:yes'>      </span>Volume<o:p></o:p></span></h2>
2179
2180<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2181font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2182</span><span class=GramE>values</span>:<span style='mso-spacerun:yes'>   
2183</span>9.371891<span style='mso-spacerun:yes'>    </span>9.371891<span
2184style='mso-spacerun:yes'>    </span>6.885914<span style='mso-spacerun:yes'>    
2185</span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
2186style='mso-spacerun:yes'>    </span>120.0000<span style='mso-spacerun:yes'>    
2187</span>523.777<o:p></o:p></span></h2>
2188
2189<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2190font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2191</span><span class=SpellE><span class=GramE>esds</span></span><span
2192class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2193style='mso-spacerun:yes'>    </span>0.000189<span
2194style='mso-spacerun:yes'>                </span>0.000042<span
2195style='mso-spacerun:yes'>                                          
2196</span>0.008<o:p></o:p></span></h2>
2197
2198<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2199font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2200
2201<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2202font-family:"Courier New";font-weight:normal'><span
2203style='mso-spacerun:yes'> </span>Atoms:<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 style='mso-spacerun:yes'>  
2207</span><span class=GramE>name</span><span style='mso-spacerun:yes'>     
2208</span>x<span style='mso-spacerun:yes'>         </span>y<span
2209style='mso-spacerun:yes'>         </span>z<span style='mso-spacerun:yes'>     
2210</span><span class=SpellE>frac</span><span style='mso-spacerun:yes'>   </span><span
2211class=SpellE>Uiso</span><span style='mso-spacerun:yes'>     </span>U11<span
2212style='mso-spacerun:yes'>     </span>U22<span style='mso-spacerun:yes'>    
2213</span>U33<span style='mso-spacerun:yes'>     </span>U12<span
2214style='mso-spacerun:yes'>     </span>U13<span style='mso-spacerun:yes'>    
2215</span>U23<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'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2219
2220<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2221font-family:"Courier New";font-weight:normal'><span
2222style='mso-spacerun:yes'>    </span>CA1<span style='mso-spacerun:yes'>    
2223</span>Ca:<o:p></o:p></span></h2>
2224
2225<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2226font-family:"Courier New";font-weight:normal'><span
2227style='mso-spacerun:yes'> </span><span class=GramE>values</span>: <span
2228style='mso-spacerun:yes'>  </span>0.33333<span style='mso-spacerun:yes'>  
2229</span>0.66667<span style='mso-spacerun:yes'>   </span>0.00202<span
2230style='mso-spacerun:yes'>   </span>1.000 0.00840<o:p></o:p></span></h2>
2231
2232<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2233font-family:"Courier New";font-weight:normal'><span
2234style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2235style='mso-spacerun:yes'>   </span>:<span
2236style='mso-spacerun:yes'>                       </span>0.00030<span
2237style='mso-spacerun:yes'>         </span>0.00036<o:p></o:p></span></h2>
2238
2239<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2240font-family:"Courier New";font-weight:normal'><span
2241style='mso-spacerun:yes'>    </span>CA2<span style='mso-spacerun:yes'>    
2242</span>Ca:<o:p></o:p></span></h2>
2243
2244<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2245font-family:"Courier New";font-weight:normal'><span
2246style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2247style='mso-spacerun:yes'>   </span>0.24161<span style='mso-spacerun:yes'>  
2248</span>0.99231<span style='mso-spacerun:yes'>   </span>0.25000<span
2249style='mso-spacerun:yes'>   </span>1.000 0.00712<o:p></o:p></span></h2>
2250
2251<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2252font-family:"Courier New";font-weight:normal'><span
2253style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2254style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2255</span>0.00016<span style='mso-spacerun:yes'>   </span>0.00019<span
2256style='mso-spacerun:yes'>                   </span>0.00029<o:p></o:p></span></h2>
2257
2258<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2259font-family:"Courier New";font-weight:normal'><span
2260style='mso-spacerun:yes'>     </span>P3<span style='mso-spacerun:yes'>     
2261</span>P:<o:p></o:p></span></h2>
2262
2263<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2264font-family:"Courier New";font-weight:normal'><span
2265style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2266style='mso-spacerun:yes'>   </span>0.39715<span style='mso-spacerun:yes'>  
2267</span>0.36781<span style='mso-spacerun:yes'>   </span>0.25000<span
2268style='mso-spacerun:yes'>   </span>1.000 0.00719<o:p></o:p></span></h2>
2269
2270<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2271font-family:"Courier New";font-weight:normal'><span
2272style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2273style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2274</span>0.00020<span style='mso-spacerun:yes'>   </span>0.00019<span
2275style='mso-spacerun:yes'>                   </span>0.00040<o:p></o:p></span></h2>
2276
2277<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2278font-family:"Courier New";font-weight:normal'><span
2279style='mso-spacerun:yes'>     </span>F4<span style='mso-spacerun:yes'>     
2280</span>F:<o:p></o:p></span></h2>
2281
2282<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2283font-family:"Courier New";font-weight:normal'><span
2284style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2285style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
2286</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
2287style='mso-spacerun:yes'>   </span>1.000 0.01746<o:p></o:p></span></h2>
2288
2289<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2290font-family:"Courier New";font-weight:normal'><span
2291style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2292style='mso-spacerun:yes'>   </span>:<span
2293style='mso-spacerun:yes'>                                       </span>0.00142<o:p></o:p></span></h2>
2294
2295<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2296font-family:"Courier New";font-weight:normal'><span
2297style='mso-spacerun:yes'>     </span>O5<span style='mso-spacerun:yes'>     
2298</span>O:<o:p></o:p></span></h2>
2299
2300<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2301font-family:"Courier New";font-weight:normal'><span
2302style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2303style='mso-spacerun:yes'>   </span>0.32546<span style='mso-spacerun:yes'>  
2304</span>0.48503<span style='mso-spacerun:yes'>   </span>0.25000<span
2305style='mso-spacerun:yes'>   </span>1.000 0.00814<o:p></o:p></span></h2>
2306
2307<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2308font-family:"Courier New";font-weight:normal'><span
2309style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2310style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2311</span>0.00043<span style='mso-spacerun:yes'>   </span>0.00044<span
2312style='mso-spacerun:yes'>                   </span>0.00105<o:p></o:p></span></h2>
2313
2314<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2315font-family:"Courier New";font-weight:normal'><span
2316style='mso-spacerun:yes'>     </span>O6<span style='mso-spacerun:yes'>     
2317</span>O:<o:p></o:p></span></h2>
2318
2319<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2320font-family:"Courier New";font-weight:normal'><span
2321style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2322style='mso-spacerun:yes'>   </span>0.59033<span style='mso-spacerun:yes'>  
2323</span>0.46939<span style='mso-spacerun:yes'>   </span>0.25000<span
2324style='mso-spacerun:yes'>   </span>1.000 0.01114<o:p></o:p></span></h2>
2325
2326<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2327font-family:"Courier New";font-weight:normal'><span
2328style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2329style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2330</span>0.00045<span style='mso-spacerun:yes'>   </span>0.00048<span
2331style='mso-spacerun:yes'>                   </span>0.00112<o:p></o:p></span></h2>
2332
2333<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2334font-family:"Courier New";font-weight:normal'><span
2335style='mso-spacerun:yes'>     </span>O7<span style='mso-spacerun:yes'>     
2336</span>O:<o:p></o:p></span></h2>
2337
2338<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2339font-family:"Courier New";font-weight:normal'><span
2340style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2341style='mso-spacerun:yes'>   </span>0.33975<span style='mso-spacerun:yes'>  
2342</span>0.25900<span style='mso-spacerun:yes'>   </span>0.07097<span
2343style='mso-spacerun:yes'>   </span>1.000 0.01096<o:p></o:p></span></h2>
2344
2345<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2346font-family:"Courier New";font-weight:normal'><span
2347style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2348style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2349</span>0.00035<span style='mso-spacerun:yes'>   </span>0.00035<span
2350style='mso-spacerun:yes'>   </span>0.00035<span
2351style='mso-spacerun:yes'>         </span>0.00079<o:p></o:p></span></h2>
2352
2353<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2354font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2355
2356<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2357font-family:"Courier New";font-weight:normal'><span
2358style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
2359class=SpellE><span class=GramE>fap</span></span><span class=GramE><span
2360style='mso-spacerun:yes'>  </span>in</span> histogram:<span
2361style='mso-spacerun:yes'>  </span>PWDR FAP.XRA Bank 1<o:p></o:p></span></h2>
2362
2363<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2364font-family:"Courier New";font-weight:normal'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2365
2366<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2367font-family:"Courier New";font-weight:normal'><span
2368style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 3.32%, 7.53% on
2369325 reflections<o:p></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>Bragg intensity sum = 1.16e+06<o:p></o:p></span></h2>
2374
2375<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2376font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</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'><span
2380style='mso-spacerun:yes'> </span>Size model:<span style='mso-spacerun:yes'>    
2381</span>isotropic equatorial:<span style='mso-spacerun:yes'>     </span>0.39088,
2382sig:<span style='mso-spacerun:yes'>  </span>0.0718 LG mix <span class=SpellE><span
2383class=GramE>coeff</span></span><span class=GramE>.:</span><span
2384style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
2385
2386<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2387font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2388
2389<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2390font-family:"Courier New";font-weight:normal'><span
2391style='mso-spacerun:yes'> </span><span class=SpellE>Mustrain</span> model:
2392isotropic equatorial:<span style='mso-spacerun:yes'>    </span><span
2393style='mso-spacerun:yes'>   </span>961.3, sig:<span
2394style='mso-spacerun:yes'>    </span>25.8 LG mix <span class=SpellE><span
2395class=GramE>coeff</span></span><span class=GramE>.:</span><span
2396style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
2397
2398<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2399font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2400
2401<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2402font-family:"Courier New";font-weight:normal'><span
2403style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
2404</span>PWDR FAP.XRA Bank <span class=GramE>1<span style='mso-spacerun:yes'> 
2405</span>histogram</span> Id:<span style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></h2>
2406
2407<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2408font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2409
2410<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2411font-family:"Courier New";font-weight:normal'><span
2412style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></h2>
2413
2414<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2415font-family:"Courier New";font-weight:normal'><span
2416style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
2417= 10.38% on 5751 observations in this histogram<o:p></o:p></span></h2>
2418
2419<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2420font-family:"Courier New";font-weight:normal'><span
2421style='mso-spacerun:yes'> </span>Other residuals: R = 8.12%, <span
2422class=SpellE>Rb</span> = 8.36%, <span class=SpellE>wRb</span> = 10.23% <span
2423class=SpellE>wRmin</span> = 5.61%<o:p></o:p></span></h2>
2424
2425<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2426font-family:"Courier New";font-weight:normal'><span
2427style='mso-spacerun:yes'> </span>Instrument type:<span
2428style='mso-spacerun:yes'>  </span>Bragg-Brentano<o:p></o:p></span></h2>
2429
2430<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2431font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2432
2433<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2434font-family:"Courier New";font-weight:normal'><span
2435style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></h2>
2436
2437<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2438font-family:"Courier New";font-weight:normal'><span
2439style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2440style='mso-spacerun:yes'>         </span>Scale<span
2441style='mso-spacerun:yes'>    </span><span
2442style='mso-spacerun:yes'>     </span>Shift<span style='mso-spacerun:yes'> 
2443</span>Transparency<span style='mso-spacerun:yes'>    </span><span
2444class=SpellE>SurfRoughA</span><span style='mso-spacerun:yes'>    </span><span
2445class=SpellE>SurfRoughB</span><o:p></o:p></span></h2>
2446
2447<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2448font-family:"Courier New";font-weight:normal'><span
2449style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2450style='mso-spacerun:yes'>       </span>42.2873<span
2451style='mso-spacerun:yes'>       </span>83.9821<span
2452style='mso-spacerun:yes'>        </span>0.0000<span
2453style='mso-spacerun:yes'>        </span>0.0000<span
2454style='mso-spacerun:yes'>        </span>0.0000<o:p></o:p></span></h2>
2455
2456<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2457font-family:"Courier New";font-weight:normal'><span
2458style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2459style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
2460</span>0.1442<span style='mso-spacerun:yes'>        </span>0.3609<span
2461style='mso-spacerun:yes'>                                          </span><o:p></o:p></span></h2>
2462
2463<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2464font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2465
2466<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2467font-family:"Courier New";font-weight:normal'><span
2468style='mso-spacerun:yes'> </span>Background function:<span
2469style='mso-spacerun:yes'>  </span>log interpolate<o:p></o:p></span></h2>
2470
2471<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2472font-family:"Courier New";font-weight:normal'><span
2473style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2474style='mso-spacerun:yes'>      </span>623.5<span style='mso-spacerun:yes'>    
2475</span>405.2<span style='mso-spacerun:yes'>     </span>262.1<span
2476style='mso-spacerun:yes'>       </span>154<span style='mso-spacerun:yes'>    
2477</span>104.5<span style='mso-spacerun:yes'>     </span>71.38<span
2478style='mso-spacerun:yes'>     </span>50.48<span style='mso-spacerun:yes'>    
2479</span>49.97<span style='mso-spacerun:yes'>     </span>59.71<o:p></o:p></span></h2>
2480
2481<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2482font-family:"Courier New";font-weight:normal'><span
2483style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2484style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>      
2485</span>5.36<span style='mso-spacerun:yes'>     </span>3.124<span
2486style='mso-spacerun:yes'>     </span>2.364<span style='mso-spacerun:yes'>    
2487</span>1.785<span style='mso-spacerun:yes'>     </span>1.334<span
2488style='mso-spacerun:yes'>     </span>1.016<span style='mso-spacerun:yes'>   
2489</span>0.9211<span style='mso-spacerun:yes'>     </span>1.141<span
2490style='mso-spacerun:yes'>     </span>1.451<o:p></o:p></span></h2>
2491
2492<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2493font-family:"Courier New";font-weight:normal'><span
2494style='mso-spacerun:yes'> </span>Background sums: empirical 6.3e+05, Debye 0,
2495peaks 0, Total 6.3e+05<o:p></o:p></span></h2>
2496
2497<h2>Step 9. Draw the structure</h2>
2498
2499<p class=MsoNormal>What we like to show is the unit cell contents with the PO<sub>4</sub><sup>-3</sup>
2500ions as <span class=SpellE>tetrahedra</span> and the Ca and F atoms as balls.
2501Begin by finding <b style='mso-bidi-font-weight:normal'><span style='font-family:
2502"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2503minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Phases/<span
2504class=SpellE>fap</span></span></b> in <b style='mso-bidi-font-weight:normal'><span
2505style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2506mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2507minor-latin'>GSAS-II data tree</span></b> and selecting the <b
2508style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2509mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2510Calibri;mso-bidi-theme-font:minor-latin'>Drawing Options</span></b> tab. The <b
2511style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2512mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2513Calibri;mso-bidi-theme-font:minor-latin'>Phase data for <span class=SpellE>fap</span></span></b>
2514window shows <b style='mso-bidi-font-weight:normal'><span style='font-family:
2515"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2516minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Drawing
2517controls</span></b></p>
2518
2519<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2520 id="_x0000_i1031" type="#_x0000_t75" style='width:292.5pt;height:327pt;
2521 visibility:visible;mso-wrap-style:square'>
2522 <v:imagedata src="Laboratory%20X_files/image016.png" o:title=""/>
2523</v:shape><![endif]--><![if !vml]><img border=0 width=390 height=436
2524src="Laboratory%20X_files/image016.png" v:shapes="_x0000_i1031"><![endif]></span></p>
2525
2526<p class=MsoNormal>The plot will show a new tab marked <span class=SpellE><b
2527style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2528mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2529Calibri;mso-bidi-theme-font:minor-latin'>fap</span></b></span> showing some
2530balls in various colors. A unit cell box is drawn with 3 colored edges (Red,
2531Green &amp; Blue for a, b, c axes, respectively). A multicolored (RGB, again) 3D
2532cross is at the center of the plot.</p>
2533
2534<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2535 id="Picture_x0020_1" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:367.5pt;
2536 height:314.25pt;visibility:visible;mso-wrap-style:square'>
2537 <v:imagedata src="Laboratory%20X_files/image017.png" o:title="" croptop="9602f"
2538  cropbottom="18161f" cropleft="42255f" cropright="8056f"/>
2539</v:shape><![endif]--><![if !vml]><img border=0 width=490 height=419
2540src="Laboratory%20X_files/image018.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
2541
2542<p class=MsoNormal>Notice the slider controls in <b style='mso-bidi-font-weight:
2543normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2544minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2545mso-bidi-theme-font:minor-latin'>Drawing controls; </span></b>you can change
2546them to change the how the structure is displayed. Press the <b
2547style='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> tab; this will
2550show the list of atoms that are drawn in the picture.</p>
2551
2552<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2553 id="Picture_x0020_289" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:450pt;
2554 height:225pt;visibility:visible;mso-wrap-style:square'>
2555 <v:imagedata src="Laboratory%20X_files/image019.png" o:title=""/>
2556</v:shape><![endif]--><![if !vml]><img border=0 width=600 height=300
2557src="Laboratory%20X_files/image019.png" v:shapes="Picture_x0020_289"><![endif]></span></p>
2558
2559<p class=MsoNormal>This is a copy of what is in the <b style='mso-bidi-font-weight:
2560normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2561minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2562mso-bidi-theme-font:minor-latin'>Atoms</span></b> table; there are columns that
2563allow you to change how the atoms are displayed, their labels and their color
2564all controlled on an atom-by-atom basis. Now if the contents of the <b
2565style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2566mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2567Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> table change (e.g. by
2568refinement) then you must manually update the <b style='mso-bidi-font-weight:
2569normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2570minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2571mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> table by erasing all the
2572<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2573mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2574Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>. They are then
2575automatically refreshed from 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'>Atoms</span></b> table with the new values. Do this by selecting
2579all the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2580mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2581Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>; double click
2582the blank in the upper left corner of the table. All atoms will be highlighted
2583in dark gray; they will all be green on the plot. Then press <b
2584style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2585mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2586Calibri;mso-bidi-theme-font:minor-latin'>Edit/Delete atoms</span></b> in the <b
2587style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2588mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2589Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. All the
2590atoms will vanish and then reappear with updated values. Now we can draw the
2591structure assured that we are using the final result from the refinement. </p>
2592
2593<p class=MsoNormal>To build the structure model we want to show with PO<sub>4</sub>
2594tetrahedra and balls for the F and Ca atoms in a unit cell box (the box should
2595already be visible) do the following steps:</p>
2596
2597<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2598style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2599style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2600all the atoms in the <b style='mso-bidi-font-weight:normal'><span
2601style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2602mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2603minor-latin'>Draw Atoms</span></b> tab by double clicking in upper left corner
2604box of the table. All atoms in the table are then displayed in dark gray and
2605they all are green on the drawing indicating their selection.</p>
2606
2607<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2608style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2609style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2610<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2611mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2612Calibri;mso-bidi-theme-font:minor-latin'>Edit/Fill unit cell</span></b> from
2613the <b style='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'>Draw Atoms</span></b> menu. The
2616drawing will show the unit cell filled with atoms in positions equivalent to
2617the original set and the <b style='mso-bidi-font-weight:normal'><span
2618style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2619mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2620minor-latin'>Draw Atoms</span></b> table will have all of them listed. The <span
2621class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2622"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2623minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Sym</span></b></span><b
2624style='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'> Op</span></b> column in the table
2627shows the symmetry operator number and unit cell translation used to generate
2628that position.</p>
2629
2630<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2631style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2632style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Double
2633click on the column label <b style='mso-bidi-font-weight:normal'><span
2634style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2635mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2636minor-latin'>Type</span></b>. A small dialog window will appear with a list of
2637element types in this structure. Select <b style='mso-bidi-font-weight:normal'><span
2638style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2639mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2640minor-latin'>P</span></b> by checking the box and then press <b
2641style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2642mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2643Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. All the <b
2644style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2645mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2646Calibri;mso-bidi-theme-font:minor-latin'>P</span></b> atoms will be bright
2647green and they will be highlighted in dark gray in the table</p>
2648
2649<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2650style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2651style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2652<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2653mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2654Calibri;mso-bidi-theme-font:minor-latin'>Edit/Fill CN-sphere</span></b> in the <b
2655style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2656mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2657Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. Each <b
2658style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2659mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2660Calibri;mso-bidi-theme-font:minor-latin'>P</span></b> atom will now have its
2661full complement of 4 O atoms.</p>
2662
2663<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2664style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2665style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Repeat
2666step 3 to select all the <b style='mso-bidi-font-weight:normal'><span
2667style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2668mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2669minor-latin'>P</span></b> atoms again.</p>
2670
2671<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2672style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2673style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2674<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2675mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2676Calibri;mso-bidi-theme-font:minor-latin'>Edit/Atom style</span></b> from the <b
2677style='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'>Draw Atoms</span></b> menu. A small
2680dialog bow will appear with a list of possible atom drawing styles. Notice the
2681first one is blank; that will cause the atom to not be drawn. Select <span
2682class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2683"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2684minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>polyhedra</span></b></span>
2685and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2686mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2687Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. Each <b
2688style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2689mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2690Calibri;mso-bidi-theme-font:minor-latin'>P</span></b> atom will be drawn as a
2691brass colored polyhedron (with too many faces to be a tetrahedron because a
2692nearby Ca atom was included – this will be fixed in a moment).</p>
2693
2694<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2695style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
2696style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
2697do step 3 yet again but this time select the <b style='mso-bidi-font-weight:
2698normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2699minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2700mso-bidi-theme-font:minor-latin'>O</span></b> <span class=GramE>atoms.</span></p>
2701
2702<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2703style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span
2704style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2705<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2706mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2707Calibri;mso-bidi-theme-font:minor-latin'>Edit/Atom style</span></b> and pick
2708the blank entry and press <b style='mso-bidi-font-weight:normal'><span
2709style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2710mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2711minor-latin'>OK</span></b>; the O atoms will vanish leaving some odd <span
2712class=SpellE>polyhedra</span> and the Ca and F atoms.</p>
2713
2714<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2715style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span
2716style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2717the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2718mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2719Calibri;mso-bidi-theme-font:minor-latin'>Drawing Options</span></b> tab and
2720change the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2721"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2722minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Bond
2723search factor</span></b> to <b style='mso-bidi-font-weight:normal'><span
2724style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2725mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2726minor-latin'>0.80</span></b> and press <b style='mso-bidi-font-weight:normal'><span
2727style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2728mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2729minor-latin'>Enter</span></b>; the odd <span class=SpellE>polyhedra</span> will
2730immediately change to tetrahedra.</p>
2731
2732<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2733style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span
2734style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>You
2735can adjust the <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'>van
2738der Waals scale</span></b> to make all the balls any size you desire.</p>
2739
2740<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2741style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>11.<span
2742style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>If
2743you don’t like the fact that both Ca and F are in a very similar green, you can
2744change this. Select the <b style='mso-bidi-font-weight:normal'><span
2745style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2746mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2747minor-latin'>Draw Atoms</span></b> tab, then do step 3 selecting the <b
2748style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2749mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2750Calibri;mso-bidi-theme-font:minor-latin'>Ca</span></b> atoms.</p>
2751
2752<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2753style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>12.<span
2754style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>Select
2755<b style='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'>Edit/Atom color</span></b> in the <b
2758style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2759mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2760Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. A color
2761selection dialog box will appear (NB: this dialog is operating system dependent
2762– we will assume you are using a Windows7 machine). The dialog box looks like
2763(I pressed <b style='mso-bidi-font-weight:normal'><span style='font-family:
2764"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2765minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Define
2766Custom Colors</span></b>)</p>
2767
2768<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2769 id="Picture_x0020_31" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:339.75pt;
2770 height:245.25pt;visibility:visible;mso-wrap-style:square'>
2771 <v:imagedata src="Laboratory%20X_files/image020.png" o:title=""/>
2772</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=327
2773src="Laboratory%20X_files/image020.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2774
2775<p class=MsoNormal style='margin-left:.25in'>The steps for changing a color is
2776to either a) choose your color by finding it in <b style='mso-bidi-font-weight:
2777normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2778minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2779mso-bidi-theme-font:minor-latin'>Basic colors</span></b> and then press <b
2780style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2781mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2782Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b> or b) press <b
2783style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2784mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2785Calibri;mso-bidi-theme-font:minor-latin'>Define Custom Colors</span></b>, move the
2786cross around on the spectrum display, set the vertical slider for the
2787luminosity (<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2788style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2789mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2790minor-latin'>ColorSolid</span></b></span> will show the result), and then press
2791<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2792mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2793Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. The drawing will now
2794show that color for the atoms and the color will appear in the <b
2795style='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'>Draw Atoms</span></b> table. If you
2798don’t like your colors select <b style='mso-bidi-font-weight:normal'><span
2799style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2800mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2801minor-latin'>Edit/Reset atom colors</span></b> to put them back to their
2802default colors. In my drawing I’ve made the Ca atoms a medium gray</p>
2803
2804<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2805 id="Picture_x0020_288" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:436.5pt;
2806 height:372pt;visibility:visible;mso-wrap-style:square'>
2807 <v:imagedata src="Laboratory%20X_files/image021.png" o:title=""/>
2808</v:shape><![endif]--><![if !vml]><img border=0 width=582 height=496
2809src="Laboratory%20X_files/image022.png" v:shapes="Picture_x0020_288"><![endif]></span></p>
2810
2811<h2>Step 10. Calculate bond distances and angles</h2>
2812
2813<p class=MsoNormal>GSAS-II will compute all the distances and angles among all
2814the atoms you select in the Atoms table with controls on the range of atom-atom
2815distances to consider either globally or by atom type. </p>
2816
2817<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2818style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2819style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>To
2820start select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2821"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2822minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2823tab in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2824mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2825Calibri;mso-bidi-theme-font:minor-latin'>Phases/<span class=SpellE>fap</span></span></b>.</p>
2826
2827<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2828style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2829style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2830the first Ca atoms by clicking on its row label (<span class=GramE>an</span> “<b
2831style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2832mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2833Calibri;mso-bidi-theme-font:minor-latin'>0</span></b>”). Add to the selection
2834the other Ca atom and the P atom in the same way with the Ctrl key down; all
2835will be highlighted in blue.</p>
2836
2837<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2838style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2839style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2840<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2841mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2842Calibri;mso-bidi-theme-font:minor-latin'>Compute/Show Distances &amp; Angles</span></b>
2843from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2844mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2845Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> menu. A small dialog
2846box will appear</p>
2847
2848<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2849 id="Picture_x0020_290" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:182.25pt;
2850 height:193.5pt;visibility:visible;mso-wrap-style:square'>
2851 <v:imagedata src="Laboratory%20X_files/image023.png" o:title=""/>
2852</v:shape><![endif]--><![if !vml]><img border=0 width=243 height=258
2853src="Laboratory%20X_files/image023.png" v:shapes="Picture_x0020_290"><![endif]></span></p>
2854
2855<p class=MsoNormal style='margin-left:.25in'>Here you have individual controls
2856on various atom radii to consider for both distance and angle calculations as
2857well as global search factors. Considering our experience with drawing the PO<sub>4</sub>
2858tetrahedra the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2859"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2860minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Bond</span></b>
2861and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2862mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2863Calibri;mso-bidi-theme-font:minor-latin'>Angle search factors</span></b> may be
2864too large for this case. Change both to <b style='mso-bidi-font-weight:normal'><span
2865style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2866mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2867minor-latin'>0.8</span></b> and press <b style='mso-bidi-font-weight:normal'><span
2868style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2869mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2870minor-latin'>OK</span></b>. GSAS-II will then display on the console formatted
2871tables of individual atom distances and angles with <span class=SpellE>esds</span>
2872as appropriate for the two Ca atoms and the P atom.</p>
2873
2874<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></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>Interatomic Distances and Angles for phase <span
2878class=SpellE>fap</span><o:p></o:p></span></p>
2879
2880<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
2881
2882<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2883
2884<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2885style='mso-spacerun:yes'> </span>Space Group: P 63/m<o:p></o:p></span></p>
2886
2887<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2888style='mso-spacerun:yes'> </span>The lattice is centrosymmetric primitive
2889hexagonal<o:p></o:p></span></p>
2890
2891<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2892style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<o:p></o:p></span></p>
2893
2894<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2895style='mso-spacerun:yes'> </span>The lattice point group is 6/m<o:p></o:p></span></p>
2896
2897<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2898style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<o:p></o:p></span></p>
2899
2900<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2901style='mso-spacerun:yes'> </span>The inversion center is located at 0<span
2902class=GramE>,0,0</span><o:p></o:p></span></p>
2903
2904<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2905
2906<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2907style='mso-spacerun:yes'> </span>The equivalent positions are:<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><span class=GramE>( 1</span>)<span
2913style='mso-spacerun:yes'>     </span>X,<span style='mso-spacerun:yes'>    
2914</span>Y,<span style='mso-spacerun:yes'>     </span>Z<span
2915style='mso-spacerun:yes'>       </span>( 2)<span style='mso-spacerun:yes'>  
2916</span>X-Y,<span style='mso-spacerun:yes'>  </span><span
2917style='mso-spacerun:yes'>   </span>X, 1/2+Z<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><span class=GramE>( 3</span>)<span
2921style='mso-spacerun:yes'>    </span>-Y,<span style='mso-spacerun:yes'>  
2922</span>X-Y,<span style='mso-spacerun:yes'>     </span>Z<span
2923style='mso-spacerun:yes'>       </span>( 4)<span style='mso-spacerun:yes'>   
2924</span>-X,<span style='mso-spacerun:yes'>    </span>-Y, 1/2+Z<o:p></o:p></span></p>
2925
2926<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2927style='mso-spacerun:yes'> </span><span class=GramE>( 5</span>)<span
2928style='mso-spacerun:yes'>   </span>Y-X,<span style='mso-spacerun:yes'>   
2929</span>-X,<span style='mso-spacerun:yes'>     </span>Z<span
2930style='mso-spacerun:yes'>       </span>( 6)<span style='mso-spacerun:yes'>    
2931</span>Y,<span style='mso-spacerun:yes'>   </span>Y-X, 1/2+Z<o:p></o:p></span></p>
2932
2933<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2934
2935<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2936style='mso-spacerun:yes'> </span>Unit cell: a = 9.37189(19) b = 9.37189 c =
29376.88591(4) alpha = 90 beta = 90 gamma = 120 Volume = 523.777(8)<o:p></o:p></span></p>
2938
2939<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2940
2941<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2942style='mso-spacerun:yes'> </span>Distances &amp; angles for CA1 at<span
2943style='mso-spacerun:yes'>      </span>0.33333<span
2944style='mso-spacerun:yes'>     </span>0.66667<span style='mso-spacerun:yes'>    
2945</span>0.00202<o:p></o:p></span></p>
2946
2947<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
2948
2949<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2950style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2951</span>cell <span class=GramE>+(</span>sym. op.)<span
2952style='mso-spacerun:yes'>      </span>dist.<span style='mso-spacerun:yes'>     
2953</span>CA1<span style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
2954style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
2955style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
2956style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
2957style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><o:p></o:p></span></p>
2958
2959<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2960style='mso-spacerun:yes'>   </span>O6<span style='mso-spacerun:yes'>         
2961</span><span class=SpellE>O6</span><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><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
2966</span>+(<span style='mso-spacerun:yes'>  </span>-2)<span
2967style='mso-spacerun:yes'>   </span>3.471(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>CA1<span style='mso-spacerun:yes'>    
2971</span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
2972</span>+(<span style='mso-spacerun:yes'>  </span>-2)<span
2973style='mso-spacerun:yes'>   </span>3.415(4)<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>CA1<span style='mso-spacerun:yes'>    
2977</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
2978</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
2979style='mso-spacerun:yes'>   </span>3.471(4)<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>CA1<span style='mso-spacerun:yes'>    
2983</span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
2984</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
2985style='mso-spacerun:yes'>   </span>3.415(4)<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>CA1<span style='mso-spacerun:yes'>    
2989</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
2990</span>+(<span style='mso-spacerun:yes'>  </span>-6)<span
2991style='mso-spacerun:yes'>   </span>3.471(4)<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>CA1<span style='mso-spacerun:yes'>    
2995</span><span class=GramE>[ 1</span> 1 1]<span style='mso-spacerun:yes'> 
2996</span>+(<span style='mso-spacerun:yes'>  </span>-6)<span
2997style='mso-spacerun:yes'>   </span>3.415(4)<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>O5<span style='mso-spacerun:yes'>     
3001</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3002</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3003style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
3004
3005<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3006style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3007</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
3008</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
3009style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
3010
3011<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3012style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3013</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3014</span>+(<span style='mso-spacerun:yes'>   </span>5)<span
3015style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
3016
3017<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3018style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3019</span><span class=GramE>[ 0</span> 0-1]<span style='mso-spacerun:yes'> 
3020</span>+(<span style='mso-spacerun:yes'>   </span>2)<span
3021style='mso-spacerun:yes'>  </span>2.4620(31)<o:p></o:p></span></p>
3022
3023<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3024style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3025</span><span class=GramE>[ 1</span> 1-1]<span style='mso-spacerun:yes'> 
3026</span>+(<span style='mso-spacerun:yes'>   </span>4)<span
3027style='mso-spacerun:yes'>  </span>2.4620(31)<o:p></o:p></span></p>
3028
3029<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3030style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3031</span><span class=GramE>[ 0</span> 1-1]<span style='mso-spacerun:yes'> 
3032</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
3033style='mso-spacerun:yes'>  </span>2.4620(31)<o:p></o:p></span></p>
3034
3035<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3036
3037<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3038style='mso-spacerun:yes'> </span>Distances &amp; angles for CA2 at<span
3039style='mso-spacerun:yes'>      </span>0.24161<span
3040style='mso-spacerun:yes'>     </span>0.99231<span style='mso-spacerun:yes'>    
3041</span>0.25<o:p></o:p></span></p>
3042
3043<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3044
3045<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3046style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3047</span>cell <span class=GramE>+(</span>sym. op.)<span
3048style='mso-spacerun:yes'>      </span>dist.<span
3049style='mso-spacerun:yes'>       </span>F4<span
3050style='mso-spacerun:yes'>          </span>O6<span
3051style='mso-spacerun:yes'>          </span>O7<span
3052style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
3053style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><o:p></o:p></span></p>
3054
3055<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3056style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
3057</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3058</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3059style='mso-spacerun:yes'>  </span>2.3012(11)<o:p></o:p></span></p>
3060
3061<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3062style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3063</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
3064</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
3065style='mso-spacerun:yes'>   </span>2.350(4)<o:p></o:p></span></p>
3066
3067<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3068style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3069</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3070</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3071style='mso-spacerun:yes'>  </span>2.5128(30)<o:p></o:p></span></p>
3072
3073<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3074style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3075</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3076</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
3077style='mso-spacerun:yes'>  </span>2.3434(24)<o:p></o:p></span></p>
3078
3079<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3080style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3081</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3082</span>+(<span style='mso-spacerun:yes'>  </span>-3)<span
3083style='mso-spacerun:yes'>  </span>2.3434(24)<o:p></o:p></span></p>
3084
3085<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3086style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3087</span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
3088</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
3089style='mso-spacerun:yes'>  </span>2.5128(30)<o:p></o:p></span></p>
3090
3091<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3092
3093<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3094style='mso-spacerun:yes'> </span>Distances &amp; angles for P3 at<span
3095style='mso-spacerun:yes'>      </span>0.39715<span
3096style='mso-spacerun:yes'>     </span>0.36781<span style='mso-spacerun:yes'>    
3097</span>0.25<o:p></o:p></span></p>
3098
3099<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3100
3101<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3102style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3103</span>cell <span class=GramE>+(</span>sym. op.)<span
3104style='mso-spacerun:yes'>      </span>dist.<span
3105style='mso-spacerun:yes'>       </span>O5<span
3106style='mso-spacerun:yes'>          </span>O6<span
3107style='mso-spacerun:yes'>          </span>O7<o:p></o:p></span></p>
3108
3109<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3110style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3111</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3112</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3113style='mso-spacerun:yes'>   </span>1.548(4)<o:p></o:p></span></p>
3114
3115<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3116style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3117</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3118</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3119style='mso-spacerun:yes'>   </span>1.569(4)<span style='mso-spacerun:yes'>  
3120</span>110.37(23)<o:p></o:p></span></p>
3121
3122<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3123style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3124</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3125</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3126style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
3127</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<o:p></o:p></span></p>
3128
3129<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3130style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3131</span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
3132</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
3133style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
3134</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<span
3135style='mso-spacerun:yes'>  </span>108.74(23)<o:p></o:p></span></p>
3136
3137<p class=MsoNormal>There is probably too many bonds shown for the Ca1 atom and
3138no angles given; you can repeat the calculation with somewhat smaller Ca radii
3139to fix this. Setting the <b style='mso-bidi-font-weight:normal'><span
3140style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3141mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
3142minor-latin'>Bond</span></b> and <b style='mso-bidi-font-weight:normal'><span
3143style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3144mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
3145minor-latin'>Angle</span></b> Ca radii to <b style='mso-bidi-font-weight:normal'><span
3146style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3147mso-hansi-theme-font:minor-latin'>2.1</span></b> and <b style='mso-bidi-font-weight:
3148normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3149minor-latin;mso-hansi-theme-font:minor-latin'>1.9</span></b>, respectively, and
3150the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3151mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Angle search
3152factor</span></b> to <b style='mso-bidi-font-weight:normal'><span
3153style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3154mso-hansi-theme-font:minor-latin'>0.95</span></b> gave</p>
3155
3156<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3157
3158<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3159style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for phase <span
3160class=SpellE>fap</span><o:p></o:p></span></p>
3161
3162<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3163
3164<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</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>Space Group: P 63/m<o:p></o:p></span></p>
3168
3169<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3170style='mso-spacerun:yes'> </span>The lattice is centrosymmetric primitive
3171hexagonal<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>The Laue symmetry is 6/m<o:p></o:p></span></p>
3175
3176<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3177style='mso-spacerun:yes'> </span>The lattice point group is 6/m<o:p></o:p></span></p>
3178
3179<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3180style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<o:p></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>The inversion center is located at 0<span
3184class=GramE>,0,0</span><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>The equivalent positions are:<o:p></o:p></span></p>
3190
3191<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3192
3193<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3194style='mso-spacerun:yes'> </span><span class=GramE>( 1</span>)<span
3195style='mso-spacerun:yes'>     </span>X,<span style='mso-spacerun:yes'>    
3196</span>Y,<span style='mso-spacerun:yes'>     </span>Z<span
3197style='mso-spacerun:yes'>       </span>( 2)<span style='mso-spacerun:yes'>  
3198</span>X-Y,<span style='mso-spacerun:yes'>     </span>X, 1/2+Z<o:p></o:p></span></p>
3199
3200<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3201style='mso-spacerun:yes'> </span><span class=GramE>( 3</span>)<span
3202style='mso-spacerun:yes'>    </span>-Y,<span style='mso-spacerun:yes'>  
3203</span>X-Y,<span style='mso-spacerun:yes'>     </span>Z<span
3204style='mso-spacerun:yes'>       </span>( 4)<span style='mso-spacerun:yes'>   
3205</span>-X,<span style='mso-spacerun:yes'>    </span>-Y, 1/2+Z<o:p></o:p></span></p>
3206
3207<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3208style='mso-spacerun:yes'> </span><span class=GramE>( 5</span>)<span
3209style='mso-spacerun:yes'>   </span>Y-X,<span style='mso-spacerun:yes'>   
3210</span>-X,<span style='mso-spacerun:yes'>     </span>Z<span
3211style='mso-spacerun:yes'>       </span>( 6)<span style='mso-spacerun:yes'>    
3212</span>Y,<span style='mso-spacerun:yes'>   </span>Y-X, 1/2+Z<o:p></o:p></span></p>
3213
3214<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3215
3216<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3217style='mso-spacerun:yes'> </span>Unit cell: a = 9.37189(19) b = 9.37189 c =
32186.88591(4) alpha = 90 beta = 90 gamma = 120 Volume = 523.777(8)<o:p></o:p></span></p>
3219
3220<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3221
3222<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3223style='mso-spacerun:yes'> </span>Distances &amp; angles for CA1 at<span
3224style='mso-spacerun:yes'>      </span>0.33333<span
3225style='mso-spacerun:yes'>     </span>0.66667<span style='mso-spacerun:yes'>    
3226</span>0.00202<o:p></o:p></span></p>
3227
3228<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3229
3230<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3231style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3232</span>cell <span class=GramE>+(</span>sym. op.)<span
3233style='mso-spacerun:yes'>      </span>dist.<span
3234style='mso-spacerun:yes'>       </span>O5<span
3235style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
3236style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
3237style='mso-spacerun:yes'>          </span>O6<span
3238style='mso-spacerun:yes'>          </span><span class=SpellE>O6</span><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>O5<span style='mso-spacerun:yes'>     
3242</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3243</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3244style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
3245
3246<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3247style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3248</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
3249</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
3250style='mso-spacerun:yes'>  </span>2.3860(28)<span style='mso-spacerun:yes'> 
3251</span>74.44(11)<o:p></o:p></span></p>
3252
3253<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3254style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3255</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3256</span>+(<span style='mso-spacerun:yes'>   </span>5)<span
3257style='mso-spacerun:yes'>  </span>2.3860(28)<span style='mso-spacerun:yes'> 
3258</span>74.44(11)<span style='mso-spacerun:yes'>   </span>74.44(11)<o:p></o:p></span></p>
3259
3260<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3261style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3262</span><span class=GramE>[ 0</span> 0-1]<span style='mso-spacerun:yes'> 
3263</span>+(<span style='mso-spacerun:yes'>   </span>2)<span
3264style='mso-spacerun:yes'>  </span>2.4620(31)<span style='mso-spacerun:yes'> 
3265</span>124.40(11)<span style='mso-spacerun:yes'>  </span>154.16(12)<span
3266style='mso-spacerun:yes'>   </span>92.77(9)<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>O6<span style='mso-spacerun:yes'>     
3270</span><span class=GramE>[ 1</span> 1-1]<span style='mso-spacerun:yes'> 
3271</span>+(<span style='mso-spacerun:yes'>   </span>4)<span
3272style='mso-spacerun:yes'>  </span>2.4620(31)<span style='mso-spacerun:yes'>  
3273</span>92.77(9)<span style='mso-spacerun:yes'>   </span>124.40(11)<span
3274style='mso-spacerun:yes'>  </span>154.16(12)<span style='mso-spacerun:yes'> 
3275</span>75.80(12)<o:p></o:p></span></p>
3276
3277<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3278style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3279</span><span class=GramE>[ 0</span> 1-1] <span
3280style='mso-spacerun:yes'> </span>+(<span style='mso-spacerun:yes'>  
3281</span>6)<span style='mso-spacerun:yes'>  </span>2.4620(31)<span
3282style='mso-spacerun:yes'>  </span>154.16(12)<span style='mso-spacerun:yes'>  
3283</span>92.77(9)<span style='mso-spacerun:yes'>   </span>124.40(11)<span
3284style='mso-spacerun:yes'>  </span>75.80(12)<span style='mso-spacerun:yes'>  
3285</span>75.80(12)<o:p></o:p></span></p>
3286
3287<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3288
3289<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3290style='mso-spacerun:yes'> </span>Distances &amp; angles for CA2 at<span
3291style='mso-spacerun:yes'>      </span>0.24161<span
3292style='mso-spacerun:yes'>     </span>0.99231<span style='mso-spacerun:yes'>    
3293</span>0.25<o:p></o:p></span></p>
3294
3295<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3296
3297<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3298style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3299</span>cell <span class=GramE>+(</span>sym. op.)<span
3300style='mso-spacerun:yes'>  </span><span
3301style='mso-spacerun:yes'>    </span>dist.<span style='mso-spacerun:yes'>      
3302</span>F4<span style='mso-spacerun:yes'>          </span>O6<span
3303style='mso-spacerun:yes'>          </span>O7<span
3304style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
3305style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><o:p></o:p></span></p>
3306
3307<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3308style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
3309</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3310</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3311style='mso-spacerun:yes'>  </span>2.3012(11)<o:p></o:p></span></p>
3312
3313<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3314style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3315</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
3316</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
3317style='mso-spacerun:yes'>   </span>2.350(4)<span style='mso-spacerun:yes'>  
3318</span>152.07(12)<o:p></o:p></span></p>
3319
3320<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3321style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3322</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3323</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3324style='mso-spacerun:yes'>  </span>2.5128(30)<span style='mso-spacerun:yes'>  
3325</span>81.10(7)<span style='mso-spacerun:yes'>   </span>74.63(11)<o:p></o:p></span></p>
3326
3327<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3328style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3329</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3330</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
3331style='mso-spacerun:yes'>  </span>2.3434(24)<span style='mso-spacerun:yes'> 
3332</span>102.85(8)<span style='mso-spacerun:yes'>    </span>85.36(8)<span
3333style='mso-spacerun:yes'>   </span>135.15(12)<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>O7<span style='mso-spacerun:yes'>     
3337</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3338</span>+(<span style='mso-spacerun:yes'>  </span>-3)<span
3339style='mso-spacerun:yes'>  </span>2.3434(24)<span style='mso-spacerun:yes'> 
3340</span>102.85(8)<span style='mso-spacerun:yes'>    </span>85.36(8)<span
3341style='mso-spacerun:yes'>    </span>77.50(6)<span style='mso-spacerun:yes'>  
3342</span>141.17(14)<o:p></o:p></span></p>
3343
3344<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3345style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3346</span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
3347</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
3348style='mso-spacerun:yes'>  </span>2.5128(30)<span style='mso-spacerun:yes'>  
3349</span>81.10(7)<span style='mso-spacerun:yes'>   </span>74.63(11)<span
3350style='mso-spacerun:yes'>   </span>58.76(12)<span style='mso-spacerun:yes'>   
3351</span>77.50(6)<span style='mso-spacerun:yes'>   </span>135.15(12)<o:p></o:p></span></p>
3352
3353<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3354
3355<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3356style='mso-spacerun:yes'> </span>Distances &amp; angles for P3 at<span
3357style='mso-spacerun:yes'>      </span>0.39715<span
3358style='mso-spacerun:yes'>     </span>0.36781<span style='mso-spacerun:yes'>    
3359</span>0.25<o:p></o:p></span></p>
3360
3361<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3362
3363<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3364style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3365</span>cell <span class=GramE>+(</span>sym. op.)<span
3366style='mso-spacerun:yes'>      </span>dist.<span
3367style='mso-spacerun:yes'>       </span>O5<span
3368style='mso-spacerun:yes'>          </span>O6<span
3369style='mso-spacerun:yes'>          </span>O7<o:p></o:p></span></p>
3370
3371<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3372style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3373</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3374</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3375style='mso-spacerun:yes'>   </span>1.548(4)<o:p></o:p></span></p>
3376
3377<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3378style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3379</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3380</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3381style='mso-spacerun:yes'>   </span>1.569(4)<span style='mso-spacerun:yes'>  
3382</span>110.37(23)<o:p></o:p></span></p>
3383
3384<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3385style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3386</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3387</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3388style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
3389</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<o:p></o:p></span></p>
3390
3391<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3392style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3393</span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
3394</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
3395style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
3396</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<span
3397style='mso-spacerun:yes'>  </span>108.74(23)<o:p></o:p></span></p>
3398
3399<p class=MsoNormal>which is probably more reasonable.</p>
3400
3401<p class=MsoNormal>This concludes this tutorial for Rietveld refinement of <span
3402class=SpellE>fluroapatite</span>.</p>
3403
3404<p class=MsoNormal style='margin-left:.25in'><o:p>&nbsp;</o:p></p>
3405
3406<p class=MsoNormal style='margin-left:.25in'><o:p>&nbsp;</o:p></p>
3407
3408</div>
3409
3410</body>
3411
3412</html>
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