source: Tutorials/LabData/Laboratory X.htm @ 3989

Last change on this file since 3989 was 3989, checked in by toby, 3 years ago

improve clarity

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413  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
414  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
415  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
416  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
417  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
418  <w:LsdException Locked="false" Priority="34" QFormat="true"
419   Name="List Paragraph"/>
420  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
421  <w:LsdException Locked="false" Priority="30" QFormat="true"
422   Name="Intense Quote"/>
423  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
424  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
425  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
426  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
427  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
428  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
429  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
430  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
431  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
432  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
433  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
434  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
435  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
436  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
437  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
438  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
439  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
440  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
441  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
442  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
443  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
444  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
445  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
446  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
447  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
448  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
449  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
450  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
451  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
452  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
453  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
454  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
455  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
456  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
457  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
458  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
459  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
460  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
461  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
462  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
463  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
464  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
465  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
466  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
467  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
468  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
469  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
470  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
471  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
472  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
473  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
474  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
475  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
476  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
477  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
478  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
479  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
480  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
481  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
482  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
483  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
484  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
485  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
486  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
487  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
488  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
489  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
490  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
491  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
492  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
493  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
494  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
495  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
496  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
497  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
498  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
499  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
500  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
501  <w:LsdException Locked="false" Priority="19" QFormat="true"
502   Name="Subtle Emphasis"/>
503  <w:LsdException Locked="false" Priority="21" QFormat="true"
504   Name="Intense Emphasis"/>
505  <w:LsdException Locked="false" Priority="31" QFormat="true"
506   Name="Subtle Reference"/>
507  <w:LsdException Locked="false" Priority="32" QFormat="true"
508   Name="Intense Reference"/>
509  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
510  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
511   UnhideWhenUsed="true" Name="Bibliography"/>
512  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
513   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
514  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
515  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
516  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
517  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
518  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
519  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
520  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
521  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
522  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
523  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
524  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
525  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
526  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
527  <w:LsdException Locked="false" Priority="46"
528   Name="Grid Table 1 Light Accent 1"/>
529  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
530  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
531  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
532  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
533  <w:LsdException Locked="false" Priority="51"
534   Name="Grid Table 6 Colorful Accent 1"/>
535  <w:LsdException Locked="false" Priority="52"
536   Name="Grid Table 7 Colorful Accent 1"/>
537  <w:LsdException Locked="false" Priority="46"
538   Name="Grid Table 1 Light Accent 2"/>
539  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
540  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
541  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
542  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
543  <w:LsdException Locked="false" Priority="51"
544   Name="Grid Table 6 Colorful Accent 2"/>
545  <w:LsdException Locked="false" Priority="52"
546   Name="Grid Table 7 Colorful Accent 2"/>
547  <w:LsdException Locked="false" Priority="46"
548   Name="Grid Table 1 Light Accent 3"/>
549  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
550  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
551  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
552  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
553  <w:LsdException Locked="false" Priority="51"
554   Name="Grid Table 6 Colorful Accent 3"/>
555  <w:LsdException Locked="false" Priority="52"
556   Name="Grid Table 7 Colorful Accent 3"/>
557  <w:LsdException Locked="false" Priority="46"
558   Name="Grid Table 1 Light Accent 4"/>
559  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
560  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
561  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
562  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
563  <w:LsdException Locked="false" Priority="51"
564   Name="Grid Table 6 Colorful Accent 4"/>
565  <w:LsdException Locked="false" Priority="52"
566   Name="Grid Table 7 Colorful Accent 4"/>
567  <w:LsdException Locked="false" Priority="46"
568   Name="Grid Table 1 Light Accent 5"/>
569  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
570  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
571  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
572  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
573  <w:LsdException Locked="false" Priority="51"
574   Name="Grid Table 6 Colorful Accent 5"/>
575  <w:LsdException Locked="false" Priority="52"
576   Name="Grid Table 7 Colorful Accent 5"/>
577  <w:LsdException Locked="false" Priority="46"
578   Name="Grid Table 1 Light Accent 6"/>
579  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
580  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
581  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
582  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
583  <w:LsdException Locked="false" Priority="51"
584   Name="Grid Table 6 Colorful Accent 6"/>
585  <w:LsdException Locked="false" Priority="52"
586   Name="Grid Table 7 Colorful Accent 6"/>
587  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
588  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
589  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
590  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
591  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
592  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
593  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
594  <w:LsdException Locked="false" Priority="46"
595   Name="List Table 1 Light Accent 1"/>
596  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
597  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
598  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
599  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
600  <w:LsdException Locked="false" Priority="51"
601   Name="List Table 6 Colorful Accent 1"/>
602  <w:LsdException Locked="false" Priority="52"
603   Name="List Table 7 Colorful Accent 1"/>
604  <w:LsdException Locked="false" Priority="46"
605   Name="List Table 1 Light Accent 2"/>
606  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
607  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
608  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
609  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
610  <w:LsdException Locked="false" Priority="51"
611   Name="List Table 6 Colorful Accent 2"/>
612  <w:LsdException Locked="false" Priority="52"
613   Name="List Table 7 Colorful Accent 2"/>
614  <w:LsdException Locked="false" Priority="46"
615   Name="List Table 1 Light Accent 3"/>
616  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
617  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
618  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
619  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
620  <w:LsdException Locked="false" Priority="51"
621   Name="List Table 6 Colorful Accent 3"/>
622  <w:LsdException Locked="false" Priority="52"
623   Name="List Table 7 Colorful Accent 3"/>
624  <w:LsdException Locked="false" Priority="46"
625   Name="List Table 1 Light Accent 4"/>
626  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
627  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
628  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
629  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
630  <w:LsdException Locked="false" Priority="51"
631   Name="List Table 6 Colorful Accent 4"/>
632  <w:LsdException Locked="false" Priority="52"
633   Name="List Table 7 Colorful Accent 4"/>
634  <w:LsdException Locked="false" Priority="46"
635   Name="List Table 1 Light Accent 5"/>
636  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
637  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
638  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
639  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
640  <w:LsdException Locked="false" Priority="51"
641   Name="List Table 6 Colorful Accent 5"/>
642  <w:LsdException Locked="false" Priority="52"
643   Name="List Table 7 Colorful Accent 5"/>
644  <w:LsdException Locked="false" Priority="46"
645   Name="List Table 1 Light Accent 6"/>
646  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
647  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
648  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
649  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
650  <w:LsdException Locked="false" Priority="51"
651   Name="List Table 6 Colorful Accent 6"/>
652  <w:LsdException Locked="false" Priority="52"
653   Name="List Table 7 Colorful Accent 6"/>
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785a:link, span.MsoHyperlink
786        {mso-style-noshow:yes;
787        mso-style-priority:99;
788        color:blue;
789        text-decoration:underline;
790        text-underline:single;}
791a:visited, span.MsoHyperlinkFollowed
792        {mso-style-noshow:yes;
793        mso-style-priority:99;
794        color:purple;
795        text-decoration:underline;
796        text-underline:single;}
797p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
798        {mso-style-noshow:yes;
799        mso-style-priority:99;
800        mso-style-link:"Document Map Char";
801        margin:0in;
802        margin-bottom:.0001pt;
803        mso-pagination:widow-orphan;
804        font-size:8.0pt;
805        font-family:"Tahoma",sans-serif;
806        mso-fareast-font-family:"Times New Roman";
807        mso-fareast-theme-font:minor-fareast;}
808p
809        {mso-style-noshow:yes;
810        mso-style-priority:99;
811        mso-margin-top-alt:auto;
812        margin-right:0in;
813        mso-margin-bottom-alt:auto;
814        margin-left:0in;
815        mso-pagination:widow-orphan;
816        font-size:12.0pt;
817        font-family:"Times New Roman",serif;
818        mso-fareast-font-family:"Times New Roman";
819        mso-fareast-theme-font:minor-fareast;}
820pre
821        {mso-style-noshow:yes;
822        mso-style-priority:99;
823        mso-style-link:"HTML Preformatted Char";
824        margin:0in;
825        margin-bottom:.0001pt;
826        mso-pagination:widow-orphan;
827        tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt;
828        font-size:10.0pt;
829        font-family:"Courier New";
830        mso-fareast-font-family:"Times New Roman";}
831p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
832        {mso-style-noshow:yes;
833        mso-style-priority:99;
834        mso-style-link:"Balloon Text Char";
835        margin:0in;
836        margin-bottom:.0001pt;
837        mso-pagination:widow-orphan;
838        font-size:8.0pt;
839        font-family:"Tahoma",sans-serif;
840        mso-fareast-font-family:"Times New Roman";
841        mso-fareast-theme-font:minor-fareast;}
842span.MsoPlaceholderText
843        {mso-style-noshow:yes;
844        mso-style-priority:99;
845        mso-style-unhide:no;
846        color:gray;}
847p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
848        {mso-style-noshow:yes;
849        mso-style-priority:1;
850        mso-style-unhide:no;
851        mso-style-qformat:yes;
852        mso-style-parent:"";
853        margin:0in;
854        margin-bottom:.0001pt;
855        mso-pagination:widow-orphan;
856        font-size:12.0pt;
857        font-family:"Times New Roman",serif;
858        mso-fareast-font-family:"Times New Roman";
859        mso-fareast-theme-font:minor-fareast;}
860p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
861        {mso-style-noshow:yes;
862        mso-style-priority:34;
863        mso-style-unhide:no;
864        mso-style-qformat:yes;
865        margin-top:0in;
866        margin-right:0in;
867        margin-bottom:0in;
868        margin-left:.5in;
869        margin-bottom:.0001pt;
870        mso-add-space:auto;
871        mso-pagination:widow-orphan;
872        font-size:12.0pt;
873        font-family:"Times New Roman",serif;
874        mso-fareast-font-family:"Times New Roman";
875        mso-fareast-theme-font:minor-fareast;}
876p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
877        {mso-style-noshow:yes;
878        mso-style-priority:34;
879        mso-style-unhide:no;
880        mso-style-qformat:yes;
881        mso-style-type:export-only;
882        margin-top:0in;
883        margin-right:0in;
884        margin-bottom:0in;
885        margin-left:.5in;
886        margin-bottom:.0001pt;
887        mso-add-space:auto;
888        mso-pagination:widow-orphan;
889        font-size:12.0pt;
890        font-family:"Times New Roman",serif;
891        mso-fareast-font-family:"Times New Roman";
892        mso-fareast-theme-font:minor-fareast;}
893p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
894        {mso-style-noshow:yes;
895        mso-style-priority:34;
896        mso-style-unhide:no;
897        mso-style-qformat:yes;
898        mso-style-type:export-only;
899        margin-top:0in;
900        margin-right:0in;
901        margin-bottom:0in;
902        margin-left:.5in;
903        margin-bottom:.0001pt;
904        mso-add-space:auto;
905        mso-pagination:widow-orphan;
906        font-size:12.0pt;
907        font-family:"Times New Roman",serif;
908        mso-fareast-font-family:"Times New Roman";
909        mso-fareast-theme-font:minor-fareast;}
910p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
911        {mso-style-noshow:yes;
912        mso-style-priority:34;
913        mso-style-unhide:no;
914        mso-style-qformat:yes;
915        mso-style-type:export-only;
916        margin-top:0in;
917        margin-right:0in;
918        margin-bottom:0in;
919        margin-left:.5in;
920        margin-bottom:.0001pt;
921        mso-add-space:auto;
922        mso-pagination:widow-orphan;
923        font-size:12.0pt;
924        font-family:"Times New Roman",serif;
925        mso-fareast-font-family:"Times New Roman";
926        mso-fareast-theme-font:minor-fareast;}
927span.MsoIntenseReference
928        {mso-style-priority:32;
929        mso-style-unhide:no;
930        mso-style-qformat:yes;
931        font-variant:small-caps;
932        color:#C0504D;
933        mso-themecolor:accent2;
934        letter-spacing:.25pt;
935        font-weight:bold;
936        text-decoration:underline;
937        text-underline:single;}
938span.Heading1Char
939        {mso-style-name:"Heading 1 Char";
940        mso-style-priority:9;
941        mso-style-unhide:no;
942        mso-style-locked:yes;
943        mso-style-link:"Heading 1";
944        mso-ansi-font-size:24.0pt;
945        mso-bidi-font-size:24.0pt;
946        font-family:"Times New Roman",serif;
947        mso-ascii-font-family:"Times New Roman";
948        mso-fareast-font-family:"Times New Roman";
949        mso-fareast-theme-font:minor-fareast;
950        mso-hansi-font-family:"Times New Roman";
951        mso-bidi-font-family:"Times New Roman";
952        mso-font-kerning:18.0pt;
953        font-weight:bold;}
954span.Heading2Char
955        {mso-style-name:"Heading 2 Char";
956        mso-style-noshow:yes;
957        mso-style-priority:9;
958        mso-style-unhide:no;
959        mso-style-locked:yes;
960        mso-style-link:"Heading 2";
961        mso-ansi-font-size:18.0pt;
962        mso-bidi-font-size:18.0pt;
963        font-family:"Times New Roman",serif;
964        mso-ascii-font-family:"Times New Roman";
965        mso-fareast-font-family:"Times New Roman";
966        mso-fareast-theme-font:minor-fareast;
967        mso-hansi-font-family:"Times New Roman";
968        mso-bidi-font-family:"Times New Roman";
969        font-weight:bold;}
970span.Heading3Char
971        {mso-style-name:"Heading 3 Char";
972        mso-style-noshow:yes;
973        mso-style-priority:9;
974        mso-style-unhide:no;
975        mso-style-locked:yes;
976        mso-style-link:"Heading 3";
977        mso-ansi-font-size:13.5pt;
978        mso-bidi-font-size:13.5pt;
979        font-family:"Times New Roman",serif;
980        mso-ascii-font-family:"Times New Roman";
981        mso-fareast-font-family:"Times New Roman";
982        mso-fareast-theme-font:minor-fareast;
983        mso-hansi-font-family:"Times New Roman";
984        mso-bidi-font-family:"Times New Roman";
985        font-weight:bold;}
986span.Heading4Char
987        {mso-style-name:"Heading 4 Char";
988        mso-style-noshow:yes;
989        mso-style-priority:9;
990        mso-style-unhide:no;
991        mso-style-locked:yes;
992        mso-style-link:"Heading 4";
993        mso-ansi-font-size:13.0pt;
994        mso-bidi-font-size:13.0pt;
995        font-family:"Cambria",serif;
996        mso-ascii-font-family:Cambria;
997        mso-ascii-theme-font:major-latin;
998        mso-fareast-font-family:"Times New Roman";
999        mso-fareast-theme-font:major-fareast;
1000        mso-hansi-font-family:Cambria;
1001        mso-hansi-theme-font:major-latin;
1002        mso-bidi-font-family:"Times New Roman";
1003        mso-bidi-theme-font:major-bidi;
1004        color:#4F81BD;
1005        mso-themecolor:accent1;
1006        font-weight:bold;
1007        font-style:italic;}
1008span.Heading5Char
1009        {mso-style-name:"Heading 5 Char";
1010        mso-style-noshow:yes;
1011        mso-style-priority:9;
1012        mso-style-unhide:no;
1013        mso-style-locked:yes;
1014        mso-style-link:"Heading 5";
1015        mso-ansi-font-size:12.0pt;
1016        mso-bidi-font-size:12.0pt;
1017        font-family:"Times New Roman",serif;
1018        mso-ascii-font-family:"Times New Roman";
1019        mso-fareast-font-family:"Times New Roman";
1020        mso-fareast-theme-font:minor-fareast;
1021        mso-hansi-font-family:"Times New Roman";
1022        mso-bidi-font-family:"Times New Roman";
1023        color:#4F4FFF;
1024        font-weight:bold;}
1025span.HTMLPreformattedChar
1026        {mso-style-name:"HTML Preformatted Char";
1027        mso-style-noshow:yes;
1028        mso-style-priority:99;
1029        mso-style-unhide:no;
1030        mso-style-locked:yes;
1031        mso-style-link:"HTML Preformatted";
1032        font-family:"Courier New";
1033        mso-ascii-font-family:"Courier New";
1034        mso-fareast-font-family:"Times New Roman";
1035        mso-hansi-font-family:"Courier New";
1036        mso-bidi-font-family:"Courier New";}
1037p.msonormal0, li.msonormal0, div.msonormal0
1038        {mso-style-name:msonormal;
1039        mso-style-noshow:yes;
1040        mso-style-priority:99;
1041        mso-style-unhide:no;
1042        mso-margin-top-alt:auto;
1043        margin-right:0in;
1044        mso-margin-bottom-alt:auto;
1045        margin-left:0in;
1046        mso-pagination:widow-orphan;
1047        font-size:12.0pt;
1048        font-family:"Times New Roman",serif;
1049        mso-fareast-font-family:"Times New Roman";
1050        mso-fareast-theme-font:minor-fareast;}
1051span.DocumentMapChar
1052        {mso-style-name:"Document Map Char";
1053        mso-style-noshow:yes;
1054        mso-style-priority:99;
1055        mso-style-unhide:no;
1056        mso-style-locked:yes;
1057        mso-style-link:"Document Map";
1058        mso-ansi-font-size:8.0pt;
1059        mso-bidi-font-size:8.0pt;
1060        font-family:"Tahoma",sans-serif;
1061        mso-ascii-font-family:Tahoma;
1062        mso-fareast-font-family:"Times New Roman";
1063        mso-fareast-theme-font:minor-fareast;
1064        mso-hansi-font-family:Tahoma;
1065        mso-bidi-font-family:Tahoma;}
1066span.BalloonTextChar
1067        {mso-style-name:"Balloon Text Char";
1068        mso-style-noshow:yes;
1069        mso-style-priority:99;
1070        mso-style-unhide:no;
1071        mso-style-locked:yes;
1072        mso-style-link:"Balloon Text";
1073        mso-ansi-font-size:8.0pt;
1074        mso-bidi-font-size:8.0pt;
1075        font-family:"Tahoma",sans-serif;
1076        mso-ascii-font-family:Tahoma;
1077        mso-fareast-font-family:"Times New Roman";
1078        mso-fareast-theme-font:minor-fareast;
1079        mso-hansi-font-family:Tahoma;
1080        mso-bidi-font-family:Tahoma;}
1081span.SpellE
1082        {mso-style-name:"";
1083        mso-spl-e:yes;}
1084span.GramE
1085        {mso-style-name:"";
1086        mso-gram-e:yes;}
1087.MsoChpDefault
1088        {mso-style-type:export-only;
1089        mso-default-props:yes;
1090        font-size:10.0pt;
1091        mso-ansi-font-size:10.0pt;
1092        mso-bidi-font-size:10.0pt;
1093        font-family:"Calibri",sans-serif;
1094        mso-ascii-font-family:Calibri;
1095        mso-ascii-theme-font:minor-latin;
1096        mso-fareast-font-family:Calibri;
1097        mso-fareast-theme-font:minor-latin;
1098        mso-hansi-font-family:Calibri;
1099        mso-hansi-theme-font:minor-latin;
1100        mso-bidi-font-family:"Times New Roman";
1101        mso-bidi-theme-font:minor-bidi;}
1102@page WordSection1
1103        {size:8.5in 11.0in;
1104        margin:1.0in 1.0in 1.0in 1.0in;
1105        mso-header-margin:.5in;
1106        mso-footer-margin:.5in;
1107        mso-paper-source:0;}
1108div.WordSection1
1109        {page:WordSection1;}
1110 /* List Definitions */
1111 @list l0
1112        {mso-list-id:72943423;
1113        mso-list-type:hybrid;
1114        mso-list-template-ids:596828552 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1115@list l0:level1
1116        {mso-level-tab-stop:none;
1117        mso-level-number-position:left;
1118        text-indent:-.25in;}
1119@list l0:level2
1120        {mso-level-number-format:alpha-lower;
1121        mso-level-tab-stop:none;
1122        mso-level-number-position:left;
1123        text-indent:-.25in;}
1124@list l0:level3
1125        {mso-level-number-format:roman-lower;
1126        mso-level-tab-stop:none;
1127        mso-level-number-position:right;
1128        text-indent:-9.0pt;}
1129@list l0:level4
1130        {mso-level-tab-stop:none;
1131        mso-level-number-position:left;
1132        text-indent:-.25in;}
1133@list l0:level5
1134        {mso-level-number-format:alpha-lower;
1135        mso-level-tab-stop:none;
1136        mso-level-number-position:left;
1137        text-indent:-.25in;}
1138@list l0:level6
1139        {mso-level-number-format:roman-lower;
1140        mso-level-tab-stop:none;
1141        mso-level-number-position:right;
1142        text-indent:-9.0pt;}
1143@list l0:level7
1144        {mso-level-tab-stop:none;
1145        mso-level-number-position:left;
1146        text-indent:-.25in;}
1147@list l0:level8
1148        {mso-level-number-format:alpha-lower;
1149        mso-level-tab-stop:none;
1150        mso-level-number-position:left;
1151        text-indent:-.25in;}
1152@list l0:level9
1153        {mso-level-number-format:roman-lower;
1154        mso-level-tab-stop:none;
1155        mso-level-number-position:right;
1156        text-indent:-9.0pt;}
1157@list l1
1158        {mso-list-id:224948912;
1159        mso-list-type:hybrid;
1160        mso-list-template-ids:1354009666 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1161@list l1:level1
1162        {mso-level-tab-stop:none;
1163        mso-level-number-position:left;
1164        text-indent:-.25in;}
1165@list l1:level2
1166        {mso-level-number-format:alpha-lower;
1167        mso-level-tab-stop:none;
1168        mso-level-number-position:left;
1169        text-indent:-.25in;}
1170@list l1:level3
1171        {mso-level-number-format:roman-lower;
1172        mso-level-tab-stop:none;
1173        mso-level-number-position:right;
1174        text-indent:-9.0pt;}
1175@list l1:level4
1176        {mso-level-tab-stop:none;
1177        mso-level-number-position:left;
1178        text-indent:-.25in;}
1179@list l1:level5
1180        {mso-level-number-format:alpha-lower;
1181        mso-level-tab-stop:none;
1182        mso-level-number-position:left;
1183        text-indent:-.25in;}
1184@list l1:level6
1185        {mso-level-number-format:roman-lower;
1186        mso-level-tab-stop:none;
1187        mso-level-number-position:right;
1188        text-indent:-9.0pt;}
1189@list l1:level7
1190        {mso-level-tab-stop:none;
1191        mso-level-number-position:left;
1192        text-indent:-.25in;}
1193@list l1:level8
1194        {mso-level-number-format:alpha-lower;
1195        mso-level-tab-stop:none;
1196        mso-level-number-position:left;
1197        text-indent:-.25in;}
1198@list l1:level9
1199        {mso-level-number-format:roman-lower;
1200        mso-level-tab-stop:none;
1201        mso-level-number-position:right;
1202        text-indent:-9.0pt;}
1203@list l2
1204        {mso-list-id:608973138;
1205        mso-list-type:hybrid;
1206        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1207@list l2:level1
1208        {mso-level-tab-stop:none;
1209        mso-level-number-position:left;
1210        text-indent:-.25in;}
1211@list l2:level2
1212        {mso-level-number-format:alpha-lower;
1213        mso-level-tab-stop:none;
1214        mso-level-number-position:left;
1215        text-indent:-.25in;}
1216@list l2:level3
1217        {mso-level-number-format:roman-lower;
1218        mso-level-tab-stop:none;
1219        mso-level-number-position:right;
1220        text-indent:-9.0pt;}
1221@list l2:level4
1222        {mso-level-tab-stop:none;
1223        mso-level-number-position:left;
1224        text-indent:-.25in;}
1225@list l2:level5
1226        {mso-level-number-format:alpha-lower;
1227        mso-level-tab-stop:none;
1228        mso-level-number-position:left;
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1305
1306<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1307
1308<div class=WordSection1>
1309
1310<h1><strong><span style='mso-bidi-font-weight:normal'>Laboratory X-ray Powder
1311Data - <span class=SpellE>Fluroapatite</span></span><o:p></o:p></strong></h1>
1312
1313<P><B>A video version of this tutorial is available at
1314<A href="https://anl.box.com/v/LaboratoryX" target="_blank">
1315https://anl.box.com/v/LaboratoryX</A></B></P>
1316
1317<p class=MsoNormal>In this tutorial you will refine the structure of <span
1318class=SpellE>fluoroapatite</span>, <span class=GramE>Ca<sub>5</sub>F(</span>PO<sub>4</sub>)<sub>3</sub>,
1319using constant wavelength laboratory X-ray powder diffraction data. At the
1320completion of the refinement you will then prepare a drawing of the <span
1321class=SpellE>fluoroapatite</span> structure. The structure is hexagonal with
1322four different kinds of atoms spread over seven different sites. The data was
1323taken on a conventional Bragg-Brentano powder diffractometer using <span
1324class=SpellE>CuK</span><sub><span style='font-family:Symbol'>a</span></sub>
1325radiation.</p>
1326
1327<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1328
1329<p class=MsoNormal>We suggest that you do the <b style='mso-bidi-font-weight:
1330normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1331minor-latin;mso-hansi-theme-font:minor-latin'>Neutron CW Powder Data</span></b>
1332exercise first before doing this one. Some things are covered there in more
1333detail that we will not cover here.</p>
1334
1335<h2>Step 1: read in the data file</h2>
1336
1337<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1338style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1339style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1340the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1341mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1342minor-latin'>Import/Import Powder Data/from GSAS powder data file</span></b>
1343menu item to read the data file into GSAS-II. This option reads
1344all of the powder data formats (except neutron TOF time map files)
1345used in the GSAS program (with angles in <span
1346class=SpellE>centidegrees</span>). If the data files are not
1347downloaded with the tutorial, download them from <a
1348href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/LabData/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/LabData/data/</a>)
1349otherwise, if needed, change the file directory to <span
1350class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1351"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1352minor-latin;mso-bidi-theme-font:minor-latin'>LabData</span></b></span><b
1353style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1354mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1355minor-latin'>/data</span></b><span style='font-family:"Calibri",sans-serif;
1356mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1357minor-latin'> to find the file; you will need to change the file type to <b
1358style='mso-bidi-font-weight:normal'>any file (*.*)</b> to find the desired
1359file.</span></p>
1360
1361<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1362style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1363style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1364the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1365mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1366minor-latin'>FAP.XRA</span></b><span style='font-family:"Calibri",sans-serif;
1367mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1368minor-latin'> data</span> file in the first dialog and press <b
1369style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1370mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1371minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1372class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1373"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1374minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1375style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1376mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1377minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1378style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1379mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1380minor-latin'>Yes</span></b></span> button to proceed.</p>
1381
1382<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1383style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1384style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1385the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1386mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1387minor-latin'>INST_XRY.PRM</span></b> instrument parameter file in the second
1388dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1389"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1390minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
1391
1392<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
1393style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1394mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1395tree</span></b> window will have several entries and the plot window will show
1396the powder pattern</p>
1397
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1423
1424<h2>Step 2: Create the phase</h2>
1425
1426<p class=MsoNormal>For this step we will take advantage of having an old GSAS
1427experiment file with all the parameters for <span class=SpellE>fluroapatite</span>
1428otherwise you’ll have to follow the steps used for the <a
1429href="../CWNeutron/Neutron%20CW%20Powder%20Data.htm">CW neutron example on garnet</a> with
1430the following information:</p>
1431
1432<p class=MsoNormal>Phase name = ‘<span class=SpellE>fap</span>’, Space group =
1433P 63/m, unit cell a = 9.372, c = 6.886</p>
1434
1435<p class=MsoNormal>Atom coordinates:</p>
1436
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1471  </td>
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1498  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
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1555  padding:0in 5.4pt 0in 5.4pt'>
1556  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1557  mso-add-space:auto;text-align:center'>F</p>
1558  </td>
1559  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1560  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1561  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1562  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1563  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1564  mso-add-space:auto;text-align:center'>0.0</p>
1565  </td>
1566  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1567  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1568  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1569  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1570  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1571  mso-add-space:auto;text-align:center'>0.0</p>
1572  </td>
1573  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1574  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1575  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1576  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1577  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1578  mso-add-space:auto;text-align:center'>0.25</p>
1579  </td>
1580 </tr>
1581 <tr style='mso-yfti-irow:5'>
1582  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1583  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1584  padding:0in 5.4pt 0in 5.4pt'>
1585  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1586  mso-add-space:auto;text-align:center'>O</p>
1587  </td>
1588  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1589  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1590  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1591  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1592  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1593  mso-add-space:auto;text-align:center'>0.325</p>
1594  </td>
1595  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1596  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1597  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1598  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1599  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1600  mso-add-space:auto;text-align:center'>0.485</p>
1601  </td>
1602  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1603  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1604  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1605  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1606  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1607  mso-add-space:auto;text-align:center'>0.25</p>
1608  </td>
1609 </tr>
1610 <tr style='mso-yfti-irow:6'>
1611  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1612  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1613  padding:0in 5.4pt 0in 5.4pt'>
1614  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1615  mso-add-space:auto;text-align:center'>O</p>
1616  </td>
1617  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1618  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1619  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1620  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1621  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1622  mso-add-space:auto;text-align:center'>0.591</p>
1623  </td>
1624  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1625  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1626  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1627  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1628  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1629  mso-add-space:auto;text-align:center'>0.469</p>
1630  </td>
1631  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1632  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1633  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1634  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1635  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1636  mso-add-space:auto;text-align:center'>0.25</p>
1637  </td>
1638 </tr>
1639 <tr style='mso-yfti-irow:7;mso-yfti-lastrow:yes'>
1640  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1641  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1642  padding:0in 5.4pt 0in 5.4pt'>
1643  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1644  mso-add-space:auto;text-align:center'>O</p>
1645  </td>
1646  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1647  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1648  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1649  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1650  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1651  mso-add-space:auto;text-align:center'>0.340</p>
1652  </td>
1653  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1654  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1655  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1656  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1657  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1658  mso-add-space:auto;text-align:center'>0.258</p>
1659  </td>
1660  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1661  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1662  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1663  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1664  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1665  mso-add-space:auto;text-align:center'>0.07</p>
1666  </td>
1667 </tr>
1668</table>
1669
1670<p class=MsoNormal>To import the <span class=SpellE>fluroapatite</span> phase
1671information from the file FAP.EXP use the <b style='mso-bidi-font-weight:normal'><span
1672style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1673mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import/Import
1674Phase </span></b>menu to see a pulldown menu. Select <b style='mso-bidi-font-weight:
1675normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1676minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>from
1677GSAS .EXP file. </span></b>The file selection dialog will still be set to the
1678directory the data was found; click on <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-theme-font:minor-latin'>FAP.EXP</span></b>
1681and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1682mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1683minor-latin'>Open</span></b> to open it. You will see an <span class=GramE><b
1684style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1685mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is</span></b></span><b
1686style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1687mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> this the
1688file you want?</span></b> <span class=GramE>dialog</span>; press <b
1689style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1690mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>
1691to proceed. A small dialog box with a phase name of ‘<span class=SpellE><b
1692style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1693mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1694minor-latin'>fap</span></b></span>’ will appear. We didn’t change it so press <b
1695style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1696mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1697minor-latin'>OK</span></b> to accept it. Next an <b style='mso-bidi-font-weight:
1698normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1699minor-latin;mso-hansi-theme-font:minor-latin'>Add histogram(s)</span></b>
1700dialog will appear; select the <b style='mso-bidi-font-weight:normal'><span
1701style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1702mso-hansi-theme-font:minor-latin'>PWDR FAP.XRA</span></b> item and press <b
1703style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1704mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.</p>
1705
1706<h2>Step 3 First view of the general phase information</h2>
1707
1708<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1709style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1710mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1711tree</span></b> should now have a <b style='mso-bidi-font-weight:normal'><span
1712style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1713mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase</span></b>
1714entry of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1715style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1716mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap</span></b></span>;
1717the <span class=SpellE>fap</span> phase information will be shown</p>
1718
1719<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1720 id="Picture_x0020_22" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:468pt;
1721 height:300.75pt;visibility:visible;mso-wrap-style:square'>
1722 <v:imagedata src="Laboratory%20X_files/image022.png" o:title=""/>
1723</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401
1724src="Laboratory%20X_files/image002.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1725
1726<p class=MsoNormal>You can see that the number of each kind of atom gives 2
1727formula units per cell. The <b style='mso-bidi-font-weight:normal'><span
1728style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1729mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
1730tab will show the sample broadening information, etc. associated with the
1731powder data set we just loaded.</p>
1732
1733<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1734 id="Picture_x0020_3" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468pt;
1735 height:300.75pt;visibility:visible;mso-wrap-style:square'>
1736 <v:imagedata src="Laboratory%20X_files/image028.png" o:title=""/>
1737</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401
1738src="Laboratory%20X_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1739
1740<p class=MsoNormal>We will return to this window later when we consider the
1741effect of crystallite size and <span class=SpellE>mustrain</span> broadening.</p>
1742
1743<h2>Step 4: Adjust background parameterization</h2>
1744
1745<p class=MsoNormal>You may have noticed that the background in this powder
1746pattern rises significantly at low angles; there is also a less apparent rise
1747at the high angle end as well. The default background function doesn’t handle
1748this very well so find the <b style='mso-bidi-font-weight:normal'><span
1749style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1750mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
1751item under <b style='mso-bidi-font-weight:normal'><span style='font-family:
1752"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1753minor-latin;mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1</span></b> in
1754the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1755mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1756minor-latin'>GSAS-II data tree</span></b> and press it. The <b
1757style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1758mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1759minor-latin'>Background</span></b> window will appear</p>
1760
1761<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1762 id="Picture_x0020_21" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:246.75pt;
1763 height:160.5pt;visibility:visible;mso-wrap-style:square'>
1764 <v:imagedata src="Laboratory%20X_files/image004.png" o:title=""/>
1765</v:shape><![endif]--><![if !vml]><img border=0 width=329 height=214
1766src="Laboratory%20X_files/image024.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
1767
1768<p class=MsoNormal>Change the background function to <b style='mso-bidi-font-weight:
1769normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1770minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>log
1771interpolate</span></b> and the number of coefficients to <b style='mso-bidi-font-weight:
1772normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1773minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>9.
1774</span></b>This will put background points at the two limits and at equal
1775spaces in <span class=GramE>log(</span>2<span style='font-family:Symbol'>Q</span>)
1776in between so there are more where the background is changing most rapidly. A
1777linear interpolation is then used to compute the background for all points in
1778the pattern during the Rietveld refinement.</p>
1779
1780<h2>Step 5 1<sup>st</sup> Rietveld refinement</h2>
1781
1782<p class=MsoNormal>You are now ready for the 1<sup>st</sup> Rietveld
1783refinement; the histogram scale (found in <b style='mso-bidi-font-weight:normal'><span
1784style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1785mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
1786Parameters</span></b>) and background will be refined. Press <b
1787style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1788mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1789minor-latin'>Calculate/Refine</span></b> in the <b style='mso-bidi-font-weight:
1790normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1791minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1792data tree</span></b> menu. You will be asked for a project file name, we used ‘<span
1793class=SpellE>f<b style='mso-bidi-font-weight:normal'><span style='font-family:
1794"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1795minor-latin;mso-bidi-theme-font:minor-latin'>ap</span></b></span>’ and made the
1796file <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1797style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1798mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap.gpx</span></b></span>.
1799The refinement proceeds and when complete (<span class=SpellE>Rwp</span>
1800~45.2%) a small dialog box will appear asking <b style='mso-bidi-font-weight:
1801normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1802minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Load
1803new result?</span></b> Press <b style='mso-bidi-font-weight:normal'><span
1804style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1805mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
1806the windows will be updated and a new plot is displayed.</p>
1807
1808<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1809 id="_x0000_i1040" type="#_x0000_t75" style='width:525pt;height:450pt;
1810 visibility:visible;mso-wrap-style:square'>
1811 <v:imagedata src="Laboratory%20X_files/image005.png" o:title=""/>
1812</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1813src="Laboratory%20X_files/image005.png" v:shapes="_x0000_i1040"><![endif]></span></p>
1814
1815<p class=MsoNormal>Expanding the plot shows that much of the difference is that
1816the calculated peaks are out of place. This is due to lattice parameters and
1817also that in this Bragg-Brentano experiment the sample position is offset from the
1818focusing circle. <b style='mso-bidi-font-weight:normal'>Important</b>: this is
1819the most likely reason for peaks displacement errors in laboratory data, not
1820the zero point. The lattice parameter flag is on the <b style='mso-bidi-font-weight:
1821normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1822minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
1823tab for 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-theme-font:minor-latin'>Phase</span></b> <span
1826class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1827"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1828minor-latin;mso-bidi-theme-font:minor-latin'>fap</span></b></span> and the
1829sample displacement is found on the <b style='mso-bidi-font-weight:normal'><span
1830style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1831mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample Parameters</span></b>
1832item under <b style='mso-bidi-font-weight:normal'><span style='font-family:
1833"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1834minor-latin;mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1 </span></b>in
1835the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1836mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1837minor-latin'>GSAS-II data tree</span></b>. Go to both places and set those
1838flags; make sure that the <b style='mso-bidi-font-weight:normal'><span
1839style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1840mso-hansi-theme-font:minor-latin'>Diffractometer type</span></b> is <b
1841style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1842mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Bragg-Brentano</span></b>.</p>
1843
1844<h2>Step 6 2<sup>nd</sup> Rietveld refinement</h2>
1845
1846<p class=MsoNormal>Now do the Rietveld refinement by <b style='mso-bidi-font-weight:
1847normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1848minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1849menu on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1850mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1851minor-latin'>GSAS-II data tree</span></b> window. The plot will be</p>
1852
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1896" stroked="f"/><![endif]--><![if !vml]><span style='mso-ignore:vglayout;
1897position:absolute;z-index:251659264;margin-left:318px;margin-top:115px;
1898width:252px;height:218px'>
1899
1900<table cellpadding=0 cellspacing=0>
1901 <tr>
1902  <td width=252 height=218 bgcolor=white style='vertical-align:top;background:
1903  white'><![endif]><![if !mso]><span style='position:absolute;mso-ignore:vglayout;
1904  z-index:251659264'>
1905  <table cellpadding=0 cellspacing=0 width="100%">
1906   <tr>
1907    <td><![endif]>
1908    <div v:shape="Text_x0020_Box_x0020_2" style='padding:3.6pt 7.2pt 3.6pt 7.2pt'
1909    class=shape>
1910    <p class=MsoNormal><span style='font-size:10.0pt;font-family:"Calibri",sans-serif;
1911    mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;
1912    mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;
1913    mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi;
1914    mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_i1025"
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1918      cropbottom="8083f" cropleft="21159f" cropright="21533f"/>
1919    </v:shape><![endif]--><![if !vml]><img width=167 height=194
1920    src="Laboratory%20X_files/image025.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
1921    </div>
1922    <![if !mso]></td>
1923   </tr>
1924  </table>
1925  </span><![endif]><![if !mso & !vml]>&nbsp;<![endif]><![if !vml]></td>
1926 </tr>
1927</table>
1928
1929</span><![endif]><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1930 id="_x0000_i1039" type="#_x0000_t75" style='width:525pt;height:450pt;
1931 visibility:visible;mso-wrap-style:square'>
1932 <v:imagedata src="Laboratory%20X_files/image008.png" o:title=""/>
1933</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1934src="Laboratory%20X_files/image008.png" v:shapes="_x0000_i1039"><![endif]></span></p>
1935
1936<p class=MsoNormal><span class=GramE>noticeably</span> improved (<span
1937class=SpellE>Rwp</span> ~14.5%). Close inspection (see inset) shows that most
1938of the differences are in the widths of the peaks so we should refine
1939crystallite size and <span class=SpellE>mustrain</span> parameters next.</p>
1940
1941<h2>Step 7 3<sup>rd</sup> Rietveld refinement</h2>
1942
1943<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1944style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1945mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases/<span
1946class=SpellE>fap</span></span></b> item in the <b style='mso-bidi-font-weight:
1947normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1948minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1949data tree</span></b> and then select the <b style='mso-bidi-font-weight:normal'><span
1950style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1951mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
1952tab and set the refine flags for both size and <span class=SpellE>mustrain</span>.
1953The window should look like</p>
1954
1955<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1956 id="Picture_x0020_23" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt;
1957 height:300.75pt;visibility:visible;mso-wrap-style:square'>
1958 <v:imagedata src="Laboratory%20X_files/image026.png" o:title=""/>
1959</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401
1960src="Laboratory%20X_files/image033.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
1961
1962<p class=MsoNormal>Now do the refinement; press the <b style='mso-bidi-font-weight:
1963normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1964minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1965menu item on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1966"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1967minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data window</span></b>. Do
1968not be alarmed about how the <span class=SpellE>Rwp</span> jumps around on the
1969progress bar; that is a consequence of how the <span class=SpellE>Levenberg</span>-Marquardt
1970algorithm does a least squares minimization. The result in the end is
1971noticeably better than before (<span class=SpellE>Rwp</span>=11.2%)</p>
1972
1973<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1974 id="_x0000_i1037" type="#_x0000_t75" style='width:525pt;height:450pt;
1975 visibility:visible;mso-wrap-style:square'>
1976 <v:imagedata src="Laboratory%20X_files/image010.png" o:title=""/>
1977</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1978src="Laboratory%20X_files/image010.png" v:shapes="_x0000_i1037"><![endif]></span></p>
1979
1980<h2>Step 8. 4<sup>th</sup> Rietveld refinement</h2>
1981
1982<p class=MsoNormal>Now we can refine atom parameters. Select <b
1983style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1984mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1985minor-latin'>Phases/<span class=SpellE>fap</span> </span></b>and the <b
1986style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1987mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1988minor-latin'>Atoms</span></b> tab; the <b style='mso-bidi-font-weight:normal'><span
1989style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1990mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
1991for <span class=SpellE>fap</span></span></b> window will display</p>
1992
1993<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1994 id="Picture_x0020_24" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:468pt;
1995 height:300.75pt;visibility:visible;mso-wrap-style:square'>
1996 <v:imagedata src="Laboratory%20X_files/image034.png" o:title=""/>
1997</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401
1998src="Laboratory%20X_files/image035.png" v:shapes="Picture_x0020_24"><![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-theme-font:minor-latin'>refine</span></b>
2003column header; a new window will show <b style='mso-bidi-font-weight:normal'><span
2004style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2005mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refinement
2006controls</span></b></p>
2007
2008<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2009 id="Picture_x0020_25" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:171.75pt;
2010 height:150pt;visibility:visible;mso-wrap-style:square'>
2011 <v:imagedata src="Laboratory%20X_files/image036.png" o:title=""/>
2012</v:shape><![endif]--><![if !vml]><img border=0 width=229 height=200
2013src="Laboratory%20X_files/image036.png" v:shapes="Picture_x0020_25"><![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-theme-font:minor-latin'>X -
2018coordinates</span></b> and <b style='mso-bidi-font-weight:normal'><span
2019style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2020mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U - thermal
2021parameters</span></b> and press <b style='mso-bidi-font-weight:normal'><span
2022style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2023mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2024The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2025mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2026minor-latin'>Atoms</span></b> tab will show new <b style='mso-bidi-font-weight:
2027normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2028minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
2029flags</p>
2030
2031<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2032 id="Picture_x0020_26" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:468pt;
2033 height:227.25pt;visibility:visible;mso-wrap-style:square'>
2034 <v:imagedata src="Laboratory%20X_files/image037.png" o:title=""/>
2035</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=303
2036src="Laboratory%20X_files/image038.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
2037
2038<p class=MsoNormal>Now run the refinement; press the <b style='mso-bidi-font-weight:
2039normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2040minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2041menu item on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2042"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2043minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> <span
2044class=GramE>window</span>. The result is a bit better (<span class=SpellE>Rwp</span>=10.4%)
2045and the plot is pretty much the same as before</p>
2046
2047<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2048 id="Picture_x0020_30" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
2049 height:450pt;visibility:visible;mso-wrap-style:square'>
2050 <v:imagedata src="Laboratory%20X_files/image014.png" o:title=""/>
2051</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2052src="Laboratory%20X_files/image014.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
2053
2054<p class=MsoNormal><span class=GramE>and</span> the atom parameters are</p>
2055
2056<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2057 id="Picture_x0020_27" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:468pt;
2058 height:174pt;visibility:visible;mso-wrap-style:square'>
2059 <v:imagedata src="Laboratory%20X_files/image039.png" o:title=""/>
2060</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=232
2061src="Laboratory%20X_files/image040.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
2062
2063<p class=MsoNormal>The refinement is now essentially complete. The file <span
2064class=SpellE>fap.lst</span> has the result of the last cycle of refinement with
2065values and <span class=SpellE>esds</span> for all the parameters</p>
2066
2067<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2068font-family:"Courier New";font-weight:normal'>Refinement results:<o:p></o:p></span></h2>
2069
2070<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2071font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2072
2073<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2074font-family:"Courier New";font-weight:normal'><span
2075style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>12<span
2076style='mso-spacerun:yes'>  </span>Number</span> of observations:<span
2077style='mso-spacerun:yes'>  </span>5751<span style='mso-spacerun:yes'> 
2078</span>Number of parameters:<span style='mso-spacerun:yes'>  </span>34<o:p></o:p></span></h2>
2079
2080<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2081font-family:"Courier New";font-weight:normal'><span
2082style='mso-spacerun:yes'> </span>Refinement time =<span
2083style='mso-spacerun:yes'>   </span>12.605s,<span style='mso-spacerun:yes'>   
2084</span>3.151s/cycle, for 4 cycles<o:p></o:p></span></h2>
2085
2086<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2087font-family:"Courier New";font-weight:normal'><span
2088style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span>
2089=<span style='mso-spacerun:yes'>   </span>10.38%, chi**2 =<span
2090style='mso-spacerun:yes'>      </span>19687.8, reduced chi**2 =<span
2091style='mso-spacerun:yes'>   </span>3.44<o:p></o:p></span></h2>
2092
2093<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2094font-family:"Courier New";font-weight:normal'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2095
2096<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2097font-family:"Courier New";font-weight:normal'>Variables generated by
2098constraints<o:p></o:p></span></h2>
2099
2100<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2101font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2102
2103<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2104font-family:"Courier New";font-weight:normal'><span
2105style='mso-spacerun:yes'> </span><span class=GramE>name<span
2106style='mso-spacerun:yes'>  </span>:</span><span
2107style='mso-spacerun:yes'>          </span>0::A0<o:p></o:p></span></h2>
2108
2109<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2110font-family:"Courier New";font-weight:normal'><span
2111style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2112style='mso-spacerun:yes'>         </span>0.0152<o:p></o:p></span></h2>
2113
2114<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2115font-family:"Courier New";font-weight:normal'><span
2116style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2117style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>        
2118</span>0.0000<o:p></o:p></span></h2>
2119
2120<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2121font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2122
2123<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2124font-family:"Courier New";font-weight:normal'><span
2125style='mso-spacerun:yes'> </span>Phases:<o:p></o:p></span></h2>
2126
2127<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2128font-family:"Courier New";font-weight:normal'><span
2129style='mso-spacerun:yes'> </span>Result for phase:<span
2130style='mso-spacerun:yes'>  </span><span class=SpellE>fap</span><o:p></o:p></span></h2>
2131
2132<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2133font-family:"Courier New";font-weight:normal'><span
2134style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <o:p></o:p></span></h2>
2135
2136<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2137font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2138</span><span class=GramE>names :</span><span
2139style='mso-spacerun:yes'>            </span>A11<span
2140style='mso-spacerun:yes'>            </span>A22<span
2141style='mso-spacerun:yes'>            </span>A33<span
2142style='mso-spacerun:yes'>            </span>A12<span
2143style='mso-spacerun:yes'>            </span>A13<span
2144style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></h2>
2145
2146<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2147font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2148</span><span class=GramE>values</span>:<span style='mso-spacerun:yes'>   
2149</span>0.015180436<span style='mso-spacerun:yes'>    </span>0.015180436<span
2150style='mso-spacerun:yes'>    </span>0.021090011<span
2151style='mso-spacerun:yes'>    </span>0.015180436<span
2152style='mso-spacerun:yes'>    </span>0.000000000<span
2153style='mso-spacerun:yes'>    </span>0.000000000<o:p></o:p></span></h2>
2154
2155<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2156font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2157</span><span class=SpellE><span class=GramE>esds</span></span><span
2158class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2159style='mso-spacerun:yes'>    </span>0.000000320<span
2160style='mso-spacerun:yes'>                   </span>0.000000255<span
2161style='mso-spacerun:yes'>                                             </span><o:p></o:p></span></h2>
2162
2163<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2164font-family:"Courier New";font-weight:normal'><span
2165style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></h2>
2166
2167<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2168font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2169</span><span class=GramE>names :</span><span
2170style='mso-spacerun:yes'>           </span>a<span
2171style='mso-spacerun:yes'>           </span>b<span
2172style='mso-spacerun:yes'>           </span>c<span
2173style='mso-spacerun:yes'>       </span>alpha<span
2174style='mso-spacerun:yes'>        </span>beta<span
2175style='mso-spacerun:yes'>       </span>gamma<span
2176style='mso-spacerun:yes'>      </span>Volume<o:p></o:p></span></h2>
2177
2178<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2179font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2180</span><span class=GramE>values</span>:<span style='mso-spacerun:yes'>   
2181</span>9.371891<span style='mso-spacerun:yes'>    </span>9.371891<span
2182style='mso-spacerun:yes'>    </span>6.885914<span style='mso-spacerun:yes'>    
2183</span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
2184style='mso-spacerun:yes'>    </span>120.0000<span style='mso-spacerun:yes'>    
2185</span>523.777<o:p></o:p></span></h2>
2186
2187<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2188font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2189</span><span class=SpellE><span class=GramE>esds</span></span><span
2190class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2191style='mso-spacerun:yes'>    </span>0.000189<span
2192style='mso-spacerun:yes'>                </span>0.000042<span
2193style='mso-spacerun:yes'>                                          
2194</span>0.008<o:p></o:p></span></h2>
2195
2196<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2197font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2198
2199<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2200font-family:"Courier New";font-weight:normal'><span
2201style='mso-spacerun:yes'> </span>Atoms:<o:p></o:p></span></h2>
2202
2203<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2204font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
2205</span><span class=GramE>name</span><span style='mso-spacerun:yes'>     
2206</span>x<span style='mso-spacerun:yes'>         </span>y<span
2207style='mso-spacerun:yes'>         </span>z<span style='mso-spacerun:yes'>     
2208</span><span class=SpellE>frac</span><span style='mso-spacerun:yes'>   </span><span
2209class=SpellE>Uiso</span><span style='mso-spacerun:yes'>     </span>U11<span
2210style='mso-spacerun:yes'>     </span>U22<span style='mso-spacerun:yes'>    
2211</span>U33<span style='mso-spacerun:yes'>     </span>U12<span
2212style='mso-spacerun:yes'>     </span>U13<span style='mso-spacerun:yes'>    
2213</span>U23<o:p></o:p></span></h2>
2214
2215<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2216font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2217
2218<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2219font-family:"Courier New";font-weight:normal'><span
2220style='mso-spacerun:yes'>    </span>CA1<span style='mso-spacerun:yes'>    
2221</span>Ca:<o:p></o:p></span></h2>
2222
2223<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2224font-family:"Courier New";font-weight:normal'><span
2225style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2226style='mso-spacerun:yes'>   </span>0.33333<span style='mso-spacerun:yes'>  
2227</span>0.66667<span style='mso-spacerun:yes'>   </span>0.00202<span
2228style='mso-spacerun:yes'>   </span>1.000 0.00840<o:p></o:p></span></h2>
2229
2230<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2231font-family:"Courier New";font-weight:normal'><span
2232style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2233style='mso-spacerun:yes'>   </span>:<span
2234style='mso-spacerun:yes'>                       </span>0.00030<span
2235style='mso-spacerun:yes'>         </span>0.00036<o:p></o:p></span></h2>
2236
2237<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2238font-family:"Courier New";font-weight:normal'><span
2239style='mso-spacerun:yes'>    </span>CA2<span style='mso-spacerun:yes'>    
2240</span>Ca:<o:p></o:p></span></h2>
2241
2242<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2243font-family:"Courier New";font-weight:normal'><span
2244style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2245style='mso-spacerun:yes'>   </span>0.24161<span style='mso-spacerun:yes'>  
2246</span>0.99231<span style='mso-spacerun:yes'>   </span>0.25000<span
2247style='mso-spacerun:yes'>   </span>1.000 0.00712<o:p></o:p></span></h2>
2248
2249<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2250font-family:"Courier New";font-weight:normal'><span
2251style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2252style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2253</span>0.00016<span style='mso-spacerun:yes'>   </span>0.00019<span
2254style='mso-spacerun:yes'>                   </span>0.00029<o:p></o:p></span></h2>
2255
2256<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2257font-family:"Courier New";font-weight:normal'><span
2258style='mso-spacerun:yes'>     </span>P3<span style='mso-spacerun:yes'>     
2259</span>P:<o:p></o:p></span></h2>
2260
2261<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2262font-family:"Courier New";font-weight:normal'><span
2263style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2264style='mso-spacerun:yes'>   </span>0.39715<span style='mso-spacerun:yes'>  
2265</span>0.36781<span style='mso-spacerun:yes'>   </span>0.25000<span
2266style='mso-spacerun:yes'>   </span>1.000 0.00719<o:p></o:p></span></h2>
2267
2268<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2269font-family:"Courier New";font-weight:normal'><span
2270style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2271style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2272</span>0.00020<span style='mso-spacerun:yes'>   </span>0.00019<span
2273style='mso-spacerun:yes'>                   </span>0.00040<o:p></o:p></span></h2>
2274
2275<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2276font-family:"Courier New";font-weight:normal'><span
2277style='mso-spacerun:yes'>     </span>F4 <span
2278style='mso-spacerun:yes'>     </span>F:<o:p></o:p></span></h2>
2279
2280<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2281font-family:"Courier New";font-weight:normal'><span
2282style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2283style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
2284</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
2285style='mso-spacerun:yes'>   </span>1.000 0.01746<o:p></o:p></span></h2>
2286
2287<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2288font-family:"Courier New";font-weight:normal'><span
2289style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2290style='mso-spacerun:yes'>   </span>:<span
2291style='mso-spacerun:yes'>                                       </span>0.00142<o:p></o:p></span></h2>
2292
2293<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2294font-family:"Courier New";font-weight:normal'><span
2295style='mso-spacerun:yes'>     </span>O5<span style='mso-spacerun:yes'>     
2296</span>O:<o:p></o:p></span></h2>
2297
2298<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2299font-family:"Courier New";font-weight:normal'><span
2300style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2301style='mso-spacerun:yes'>   </span>0.32546<span style='mso-spacerun:yes'>  
2302</span>0.48503<span style='mso-spacerun:yes'>   </span>0.25000<span
2303style='mso-spacerun:yes'>   </span>1.000 0.00814<o:p></o:p></span></h2>
2304
2305<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2306font-family:"Courier New";font-weight:normal'><span
2307style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2308style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2309</span>0.00043<span style='mso-spacerun:yes'>   </span>0.00044<span
2310style='mso-spacerun:yes'>                   </span>0.00105<o:p></o:p></span></h2>
2311
2312<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2313font-family:"Courier New";font-weight:normal'><span
2314style='mso-spacerun:yes'>     </span>O6<span style='mso-spacerun:yes'>    
2315</span><span style='mso-spacerun:yes'> </span>O:<o:p></o:p></span></h2>
2316
2317<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2318font-family:"Courier New";font-weight:normal'><span
2319style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2320style='mso-spacerun:yes'>   </span>0.59033<span style='mso-spacerun:yes'>  
2321</span>0.46939<span style='mso-spacerun:yes'>   </span>0.25000<span
2322style='mso-spacerun:yes'>   </span>1.000 0.01114<o:p></o:p></span></h2>
2323
2324<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2325font-family:"Courier New";font-weight:normal'><span
2326style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2327style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2328</span>0.00045<span style='mso-spacerun:yes'>   </span>0.00048<span
2329style='mso-spacerun:yes'>                   </span>0.00112<o:p></o:p></span></h2>
2330
2331<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2332font-family:"Courier New";font-weight:normal'><span
2333style='mso-spacerun:yes'>     </span>O7<span style='mso-spacerun:yes'>     
2334</span>O:<o:p></o:p></span></h2>
2335
2336<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2337font-family:"Courier New";font-weight:normal'><span
2338style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2339style='mso-spacerun:yes'>   </span>0.33975<span style='mso-spacerun:yes'>  
2340</span>0.25900<span style='mso-spacerun:yes'>   </span>0.07097<span
2341style='mso-spacerun:yes'>   </span>1.000 0.01096<o:p></o:p></span></h2>
2342
2343<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2344font-family:"Courier New";font-weight:normal'><span
2345style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2346style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2347</span>0.00035<span style='mso-spacerun:yes'>   </span>0.00035<span
2348style='mso-spacerun:yes'>   </span>0.00035<span
2349style='mso-spacerun:yes'>         </span>0.00079<o:p></o:p></span></h2>
2350
2351<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2352font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2353
2354<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2355font-family:"Courier New";font-weight:normal'><span
2356style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
2357class=SpellE><span class=GramE>fap</span></span><span class=GramE><span
2358style='mso-spacerun:yes'>  </span>in</span> histogram:<span
2359style='mso-spacerun:yes'>  </span>PWDR FAP.XRA Bank 1<o:p></o:p></span></h2>
2360
2361<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2362font-family:"Courier New";font-weight:normal'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2363
2364<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2365font-family:"Courier New";font-weight:normal'><span
2366style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 3.32%, 7.53% on
2367325 reflections<o:p></o:p></span></h2>
2368
2369<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2370font-family:"Courier New";font-weight:normal'><span
2371style='mso-spacerun:yes'> </span>Bragg intensity sum = 1.16e+06<o:p></o:p></span></h2>
2372
2373<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2374font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2375
2376<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2377font-family:"Courier New";font-weight:normal'><span
2378style='mso-spacerun:yes'> </span>Size model:<span style='mso-spacerun:yes'>    
2379</span>isotropic equatorial:<span style='mso-spacerun:yes'>     </span>0.39088,
2380sig:<span style='mso-spacerun:yes'>  </span>0.0718 LG mix <span class=SpellE><span
2381class=GramE>coeff</span></span><span class=GramE>.:</span><span
2382style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
2383
2384<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2385font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2386
2387<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2388font-family:"Courier New";font-weight:normal'><span
2389style='mso-spacerun:yes'> </span><span class=SpellE>Mustrain</span> model:
2390isotropic equatorial:<span style='mso-spacerun:yes'>       </span>961.3,
2391sig:<span style='mso-spacerun:yes'>    </span>25.8 LG mix <span class=SpellE><span
2392class=GramE>coeff</span></span><span class=GramE>.:</span><span
2393style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
2394
2395<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2396font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</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'><span
2400style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
2401</span>PWDR FAP.XRA Bank <span class=GramE>1<span style='mso-spacerun:yes'> 
2402</span>histogram</span> Id:<span style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></h2>
2403
2404<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2405font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<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'><span
2409style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></h2>
2410
2411<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2412font-family:"Courier New";font-weight:normal'><span
2413style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
2414= 10.38% on 5751 observations in this histogram<o:p></o:p></span></h2>
2415
2416<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2417font-family:"Courier New";font-weight:normal'><span
2418style='mso-spacerun:yes'> </span>Other residuals: R = 8.12%, <span
2419class=SpellE>Rb</span> = 8.36%, <span class=SpellE>wRb</span> = 10.23% <span
2420class=SpellE>wRmin</span> = 5.61%<o:p></o:p></span></h2>
2421
2422<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2423font-family:"Courier New";font-weight:normal'><span
2424style='mso-spacerun:yes'> </span>Instrument type:<span
2425style='mso-spacerun:yes'>  </span>Bragg-Brentano<o:p></o:p></span></h2>
2426
2427<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2428font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</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'><span
2432style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></h2>
2433
2434<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2435font-family:"Courier New";font-weight:normal'><span
2436style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2437style='mso-spacerun:yes'>         </span>Scale<span
2438style='mso-spacerun:yes'>         </span>Shift<span style='mso-spacerun:yes'> 
2439</span>Transparency<span style='mso-spacerun:yes'>    </span><span
2440class=SpellE>SurfRoughA</span><span style='mso-spacerun:yes'>    </span><span
2441class=SpellE>SurfRoughB</span><o:p></o:p></span></h2>
2442
2443<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2444font-family:"Courier New";font-weight:normal'><span
2445style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2446style='mso-spacerun:yes'>       </span>42.2873<span
2447style='mso-spacerun:yes'>       </span>83.9821<span
2448style='mso-spacerun:yes'>        </span>0.0000<span
2449style='mso-spacerun:yes'>        </span>0.0000<span
2450style='mso-spacerun:yes'>        </span>0.0000<o:p></o:p></span></h2>
2451
2452<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2453font-family:"Courier New";font-weight:normal'><span
2454style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2455style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
2456</span>0.1442<span style='mso-spacerun:yes'>        </span>0.3609<span
2457style='mso-spacerun:yes'>                                          </span><o:p></o:p></span></h2>
2458
2459<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2460font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2461
2462<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2463font-family:"Courier New";font-weight:normal'><span
2464style='mso-spacerun:yes'> </span>Background function:<span
2465style='mso-spacerun:yes'>  </span>log interpolate<o:p></o:p></span></h2>
2466
2467<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2468font-family:"Courier New";font-weight:normal'><span
2469style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2470style='mso-spacerun:yes'>      </span>623.5<span style='mso-spacerun:yes'>    
2471</span>405.2<span style='mso-spacerun:yes'>     </span>262.1<span
2472style='mso-spacerun:yes'>       </span>154<span style='mso-spacerun:yes'>    
2473</span>104.5<span style='mso-spacerun:yes'>     </span>71.38<span
2474style='mso-spacerun:yes'>     </span>50.48<span style='mso-spacerun:yes'>    
2475</span>49.97<span style='mso-spacerun:yes'>     </span>59.71<o:p></o:p></span></h2>
2476
2477<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2478font-family:"Courier New";font-weight:normal'><span
2479style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2480style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>      
2481</span>5.36<span style='mso-spacerun:yes'>     </span>3.124<span
2482style='mso-spacerun:yes'>     </span>2.364<span style='mso-spacerun:yes'> 
2483</span><span style='mso-spacerun:yes'>   </span>1.785<span
2484style='mso-spacerun:yes'>     </span>1.334<span style='mso-spacerun:yes'>    
2485</span>1.016<span style='mso-spacerun:yes'>    </span>0.9211<span
2486style='mso-spacerun:yes'>     </span>1.141<span style='mso-spacerun:yes'>    
2487</span>1.451<o:p></o:p></span></h2>
2488
2489<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2490font-family:"Courier New";font-weight:normal'><span
2491style='mso-spacerun:yes'> </span>Background sums: empirical 6.3e+05, Debye 0,
2492peaks 0, Total 6.3e+05<o:p></o:p></span></h2>
2493
2494<h2>Step 9. Draw the structure</h2>
2495
2496<p class=MsoNormal>What we like to show is the unit cell contents with the PO<sub>4</sub><sup>-3</sup>
2497ions as <span class=SpellE>tetrahedra</span> and the Ca and F atoms as balls.
2498Begin by finding <b style='mso-bidi-font-weight:normal'><span style='font-family:
2499"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2500minor-latin;mso-bidi-theme-font:minor-latin'>Phases/<span class=SpellE>fap</span></span></b>
2501in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2502mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2503minor-latin'>GSAS-II data tree</span></b> and selecting the <b
2504style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2505mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2506minor-latin'>Draw Options</span></b> tab. The <b style='mso-bidi-font-weight:
2507normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2508minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase
2509data for <span class=SpellE>fap</span></span></b> window shows <b
2510style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2511mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2512minor-latin'>Drawing Options</span></b></p>
2513
2514<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2515 id="Picture_x0020_28" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt;
2516 height:174pt;visibility:visible;mso-wrap-style:square'>
2517 <v:imagedata src="Laboratory%20X_files/image041.png" o:title=""/>
2518</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=232
2519src="Laboratory%20X_files/image042.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
2520
2521<p class=MsoNormal>The plot will show a new tab marked <span class=SpellE><b
2522style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2523mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2524minor-latin'>fap</span></b></span> showing some balls in various colors. A unit
2525cell box is drawn with 3 colored edges (Red, Green &amp; Blue for a, b, c axes,
2526respectively). A multicolored (RGB, again) 3D cross is at the center of the
2527plot.</p>
2528
2529<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2530 id="Picture_x0020_1" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:367.5pt;
2531 height:314.25pt;visibility:visible;mso-wrap-style:square'>
2532 <v:imagedata src="Laboratory%20X_files/image017.png" o:title="" croptop="9602f"
2533  cropbottom="18161f" cropleft="42255f" cropright="8056f"/>
2534</v:shape><![endif]--><![if !vml]><img border=0 width=490 height=419
2535src="Laboratory%20X_files/image043.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
2536
2537<p class=MsoNormal>Notice the slider controls in <b style='mso-bidi-font-weight:
2538normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2539minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Drawing
2540controls; </span></b>you can change them to change the how the structure is
2541displayed. Press the <b style='mso-bidi-font-weight:normal'><span
2542style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2543mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2544tab; this will show the list of atoms that are drawn in the picture.</p>
2545
2546<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2547 id="Picture_x0020_29" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:468pt;
2548 height:174pt;visibility:visible;mso-wrap-style:square'>
2549 <v:imagedata src="Laboratory%20X_files/image044.png" o:title=""/>
2550</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=232
2551src="Laboratory%20X_files/image045.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
2552
2553<p class=MsoNormal>This is a copy of what is in the <b style='mso-bidi-font-weight:
2554normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2555minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2556table; there are columns that allow you to change how the atoms are displayed,
2557their labels and their color all controlled on an atom-by-atom basis. Now if
2558the contents of the <b style='mso-bidi-font-weight:normal'><span
2559style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2560mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2561table change (e.g. by refinement) then you must manually update the <b
2562style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2563mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2564minor-latin'>Draw Atoms</span></b> table by erasing all 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-theme-font:
2567minor-latin'>Draw Atoms</span></b>. They are then automatically refreshed from
2568the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2569mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2570minor-latin'>Atoms</span></b> table with the new values. Do this by selecting
2571all the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2572mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2573minor-latin'>Draw Atoms</span></b>; double click the blank in the upper left
2574corner of the table. All atoms will be highlighted in dark gray; they will all
2575be green on the plot. Then press <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-theme-font:minor-latin'>Edit/Delete
2578atoms</span></b> in the <b style='mso-bidi-font-weight:normal'><span
2579style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2580mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2581menu. All the atoms will vanish and then reappear with updated values. Now we
2582can draw the structure assured that we are using the final result from the
2583refinement. </p>
2584
2585<p class=MsoNormal>To build the structure model we want to show with PO<sub>4</sub>
2586<span class=SpellE>tetrahedra</span> and balls for the F and Ca atoms in a unit
2587cell box (the box should already be visible) do the following steps:</p>
2588
2589<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2590style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2591style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2592all the atoms in the <b style='mso-bidi-font-weight:normal'><span
2593style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2594mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2595tab by double clicking in upper left corner box of the table. All atoms in the
2596table are then displayed in dark gray and they all are green on the drawing
2597indicating their selection.</p>
2598
2599<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2600style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2601style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2602<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2603mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2604minor-latin'>Edit Figure/Fill unit cell</span></b> from the menu. The drawing
2605will show the unit cell filled with atoms in positions equivalent to the
2606original set and the <b style='mso-bidi-font-weight:normal'><span
2607style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2608mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2609table will have all of them listed. The <span class=SpellE><b style='mso-bidi-font-weight:
2610normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2611minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sym</span></b></span><b
2612style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2613mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2614minor-latin'> Op</span></b> column in the table shows the symmetry operator
2615number and unit cell translation used to generate that position.</p>
2616
2617<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2618style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2619style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Double
2620click on the column label <b style='mso-bidi-font-weight:normal'><span
2621style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2622mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>.
2623A small dialog window will appear with a list of element types in this
2624structure. Select <b style='mso-bidi-font-weight:normal'><span
2625style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2626mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b>
2627by checking the box and then press <b style='mso-bidi-font-weight:normal'><span
2628style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2629mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2630All the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2631mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2632minor-latin'>P</span></b> atoms will be bright green and they will be
2633highlighted in dark gray in the table</p>
2634
2635<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2636style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2637style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2638<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2639mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2640minor-latin'>Edit Figure/Fill CN-sphere</span></b> in the menu. Each <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-theme-font:
2643minor-latin'>P</span></b> atom will now have its full complement of 4 O atoms.</p>
2644
2645<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2646style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2647style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Repeat
2648step 3 to select all the <b style='mso-bidi-font-weight:normal'><span
2649style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2650mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b> atoms
2651again.</p>
2652
2653<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2654style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2655style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2656<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2657mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2658minor-latin'>Edit Figure/Atom style</span></b> from the <b style='mso-bidi-font-weight:
2659normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2660minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2661Atoms</span></b> menu. A small dialog bow will appear with a list of possible
2662atom drawing styles. Notice the first one is blank; that will cause the atom to
2663not be drawn. Select <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2664style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2665mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>polyhedra</span></b></span>
2666and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2667mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2668minor-latin'>OK</span></b>. Each <b style='mso-bidi-font-weight:normal'><span
2669style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2670mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b>
2671atom will be drawn as a brass colored polyhedron (with too many faces to be a
2672tetrahedron because a nearby Ca atom was included – this will be fixed in a
2673moment).</p>
2674
2675<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2676style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
2677style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
2678do step 3 yet again but this time select the <b style='mso-bidi-font-weight:
2679normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2680minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>O</span></b>
2681<span class=GramE>atoms.</span></p>
2682
2683<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2684style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span
2685style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2686<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2687mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2688minor-latin'>Edit Figure/Atom style</span></b> and pick the blank entry and
2689press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2690mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2691minor-latin'>OK</span></b>; the O atoms will vanish leaving some odd <span
2692class=SpellE>polyhedra</span> and the Ca and F atoms.</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'>9.<span
2696style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2697the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2698mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2699minor-latin'>Drawing Options</span></b> tab and change the <b style='mso-bidi-font-weight:
2700normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2701minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond
2702search factor</span></b> to <b style='mso-bidi-font-weight:normal'><span
2703style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2704mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.80</span></b>
2705and press <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-theme-font:
2707minor-latin'>Enter</span></b>; the odd <span class=SpellE>polyhedra</span> will
2708immediately change to <span class=SpellE>tetrahedra</span>.</p>
2709
2710<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2711style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span
2712style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>You
2713can adjust the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2714"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2715minor-latin;mso-bidi-theme-font:minor-latin'>van der Waals scale</span></b> to
2716make all the balls any size you desire.</p>
2717
2718<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2719style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>11.<span
2720style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>If
2721you don’t like the fact that both Ca and F are in a very similar green, you can
2722change this. Select the <b style='mso-bidi-font-weight:normal'><span
2723style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2724mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2725tab, then do step 3 selecting the <b style='mso-bidi-font-weight:normal'><span
2726style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2727mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ca</span></b>
2728atoms.</p>
2729
2730<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2731style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>12.<span
2732style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>Select
2733<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2734mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2735minor-latin'>Edit/Atom color</span></b> in the <b style='mso-bidi-font-weight:
2736normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2737minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2738Atoms</span></b> menu. A color selection dialog box will appear (NB: this
2739dialog is operating system dependent – we will assume you are using a Windows7
2740machine). The dialog box looks like (I pressed <b style='mso-bidi-font-weight:
2741normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2742minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Define
2743Custom Colors</span></b>)</p>
2744
2745<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2746 id="Picture_x0020_31" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:339.75pt;
2747 height:245.25pt;visibility:visible;mso-wrap-style:square'>
2748 <v:imagedata src="Laboratory%20X_files/image020.png" o:title=""/>
2749</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=327
2750src="Laboratory%20X_files/image020.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2751
2752<p class=MsoNormal style='margin-left:.25in'>The steps for changing a color is
2753to either a) choose your color by finding it in <b style='mso-bidi-font-weight:
2754normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2755minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Basic
2756colors</span></b> and then press <b style='mso-bidi-font-weight:normal'><span
2757style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2758mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2759or b) press <b style='mso-bidi-font-weight:normal'><span style='font-family:
2760"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2761minor-latin;mso-bidi-theme-font:minor-latin'>Define Custom Colors</span></b>, move
2762the cross around on the spectrum display, set the vertical slider for the
2763luminosity (<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2764style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2765mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ColorSolid</span></b></span>
2766will show the result), and then press <b style='mso-bidi-font-weight:normal'><span
2767style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2768mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2769The drawing will now show that color for the atoms and the color will appear in
2770the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2771mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2772minor-latin'>Draw Atoms</span></b> table. If you don’t like your colors select <b
2773style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2774mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2775minor-latin'>Edit/Reset atom colors</span></b> to put them back to their
2776default colors. In my drawing I’ve made the Ca atoms a medium gray</p>
2777
2778<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2779 id="Picture_x0020_288" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:436.5pt;
2780 height:372pt;visibility:visible;mso-wrap-style:square'>
2781 <v:imagedata src="Laboratory%20X_files/image021.png" o:title=""/>
2782</v:shape><![endif]--><![if !vml]><img border=0 width=582 height=496
2783src="Laboratory%20X_files/image046.png" v:shapes="Picture_x0020_288"><![endif]></span></p>
2784
2785<h2>Step 10. Calculate bond distances and angles</h2>
2786
2787<p class=MsoNormal>GSAS-II will compute all the distances and angles among all
2788the atoms you select in the Atoms table with controls on the range of atom-atom
2789distances to consider either globally or by atom type. </p>
2790
2791<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2792style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2793style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>To
2794start select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2795"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2796minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab in <b
2797style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2798mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2799minor-latin'>Phases/<span class=SpellE>fap</span></span></b>.</p>
2800
2801<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2802style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2803style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2804the first Ca atoms by clicking on its row label (<span class=GramE>an</span> “<b
2805style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2806mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2807minor-latin'>0</span></b>”). Add to the selection the other Ca atom and the P
2808atom in the same way with the Ctrl key down; all will be highlighted in blue.</p>
2809
2810<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2811style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2812style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2813<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2814mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2815minor-latin'>Compute/Show Distances &amp; Angles</span></b> from the <b
2816style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2817mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2818minor-latin'>Atoms</span></b> menu. A small dialog box will appear</p>
2819
2820<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2821 id="Picture_x0020_290" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:182.25pt;
2822 height:193.5pt;visibility:visible;mso-wrap-style:square'>
2823 <v:imagedata src="Laboratory%20X_files/image023.png" o:title=""/>
2824</v:shape><![endif]--><![if !vml]><img border=0 width=243 height=258
2825src="Laboratory%20X_files/image023.png" v:shapes="Picture_x0020_290"><![endif]></span></p>
2826
2827<p class=MsoNormal style='margin-left:.25in'>Here you have individual controls
2828on various atom radii to consider for both distance and angle calculations as
2829well as global search factors. Considering our experience with drawing the PO<sub>4</sub>
2830<span class=SpellE>tetrahedra</span> the <b style='mso-bidi-font-weight:normal'><span
2831style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2832mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond</span></b>
2833and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2834mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2835minor-latin'>Angle search factors</span></b> may be too large for this case.
2836Change both to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2837"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2838minor-latin;mso-bidi-theme-font:minor-latin'>0.8</span></b> and press <b
2839style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2840mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2841minor-latin'>OK</span></b>. GSAS-II will then display on the console formatted
2842tables of individual atom distances and angles with <span class=SpellE>esds</span>
2843as appropriate for the two Ca atoms and the P atom.</p>
2844
2845<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
2846
2847<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2848style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for phase <span
2849class=SpellE>fap</span><o:p></o:p></span></p>
2850
2851<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
2852
2853<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2854
2855<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2856style='mso-spacerun:yes'> </span>Space Group: P 63/m<o:p></o:p></span></p>
2857
2858<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2859style='mso-spacerun:yes'> </span>The lattice is centrosymmetric primitive
2860hexagonal<o:p></o:p></span></p>
2861
2862<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2863style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<o:p></o:p></span></p>
2864
2865<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2866style='mso-spacerun:yes'> </span>The lattice point group is 6/m<o:p></o:p></span></p>
2867
2868<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2869style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<o:p></o:p></span></p>
2870
2871<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2872style='mso-spacerun:yes'> </span>The inversion center is located at 0<span
2873class=GramE>,0,0</span><o:p></o:p></span></p>
2874
2875<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2876
2877<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2878style='mso-spacerun:yes'> </span>The equivalent positions are:<o:p></o:p></span></p>
2879
2880<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2881
2882<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2883style='mso-spacerun:yes'> </span><span class=GramE>( 1</span>)<span
2884style='mso-spacerun:yes'>     </span>X,<span style='mso-spacerun:yes'>    
2885</span>Y,<span style='mso-spacerun:yes'>     </span>Z<span
2886style='mso-spacerun:yes'>       </span>( 2)<span style='mso-spacerun:yes'>  
2887</span>X-Y,<span style='mso-spacerun:yes'>     </span>X, 1/2+Z<o:p></o:p></span></p>
2888
2889<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2890style='mso-spacerun:yes'> </span><span class=GramE>( 3</span>)<span
2891style='mso-spacerun:yes'>    </span>-Y,<span style='mso-spacerun:yes'>  
2892</span>X-Y,<span style='mso-spacerun:yes'>     </span>Z<span
2893style='mso-spacerun:yes'>       </span>( 4)<span style='mso-spacerun:yes'>   
2894</span>-X,<span style='mso-spacerun:yes'>    </span>-Y, 1/2+Z<o:p></o:p></span></p>
2895
2896<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2897style='mso-spacerun:yes'> </span><span class=GramE>( 5</span>)<span
2898style='mso-spacerun:yes'>   </span>Y-X,<span style='mso-spacerun:yes'>   
2899</span>-X,<span style='mso-spacerun:yes'>     </span>Z<span
2900style='mso-spacerun:yes'>       </span>( 6)<span style='mso-spacerun:yes'>    
2901</span>Y,<span style='mso-spacerun:yes'>   </span>Y-X, 1/2+Z<o:p></o:p></span></p>
2902
2903<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2904
2905<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2906style='mso-spacerun:yes'> </span>Unit cell: a = 9.37189(19) b = 9.37189 c =
29076.88591(4) alpha = 90 beta = 90 gamma = 120 Volume = 523.777(8)<o:p></o:p></span></p>
2908
2909<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2910
2911<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2912style='mso-spacerun:yes'> </span>Distances &amp; angles for CA1 at<span
2913style='mso-spacerun:yes'>      </span>0.33333<span
2914style='mso-spacerun:yes'>     </span>0.66667<span style='mso-spacerun:yes'>    
2915</span>0.00202<o:p></o:p></span></p>
2916
2917<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
2918
2919<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2920style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2921</span>cell <span class=GramE>+(</span>sym. op.)<span
2922style='mso-spacerun:yes'>      </span>dist.<span style='mso-spacerun:yes'>     
2923</span>CA1<span style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
2924style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
2925style='mso-spacerun:yes'>       </span><span style='mso-spacerun:yes'>  </span><span
2926class=SpellE>CA1</span><span style='mso-spacerun:yes'>         </span><span
2927class=SpellE>CA1</span><span style='mso-spacerun:yes'>         </span><span
2928class=SpellE>CA1</span><o:p></o:p></span></p>
2929
2930<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2931style='mso-spacerun:yes'>   </span>O6<span style='mso-spacerun:yes'>         
2932</span><span class=SpellE>O6</span><o:p></o:p></span></p>
2933
2934<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2935style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2936</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
2937</span>+(<span style='mso-spacerun:yes'>  </span>-2)<span
2938style='mso-spacerun:yes'>   </span>3.471(4)<o:p></o:p></span></p>
2939
2940<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2941style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2942</span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
2943</span>+(<span style='mso-spacerun:yes'>  </span>-2)<span
2944style='mso-spacerun:yes'>   </span>3.415(4)<o:p></o:p></span></p>
2945
2946<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2947style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2948</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
2949</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
2950style='mso-spacerun:yes'>   </span>3.471(4)<o:p></o:p></span></p>
2951
2952<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2953style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2954</span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
2955</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
2956style='mso-spacerun:yes'>   </span>3.415(4)<o:p></o:p></span></p>
2957
2958<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2959style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2960</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
2961</span>+(<span style='mso-spacerun:yes'>  </span>-6)<span
2962style='mso-spacerun:yes'>   </span>3.471(4)<o:p></o:p></span></p>
2963
2964<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2965style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2966</span><span class=GramE>[ 1</span> 1 1]<span style='mso-spacerun:yes'> 
2967</span>+(<span style='mso-spacerun:yes'>  </span>-6)<span
2968style='mso-spacerun:yes'>   </span>3.415(4)<o:p></o:p></span></p>
2969
2970<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2971style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2972</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
2973</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
2974style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
2975
2976<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2977style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2978</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
2979</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
2980style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
2981
2982<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2983style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2984</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
2985</span>+(<span style='mso-spacerun:yes'>   </span>5)<span
2986style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
2987
2988<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2989style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2990</span><span class=GramE>[ 0</span> 0-1]<span style='mso-spacerun:yes'> 
2991</span>+(<span style='mso-spacerun:yes'>   </span>2)<span
2992style='mso-spacerun:yes'>  </span>2.4620(31)<o:p></o:p></span></p>
2993
2994<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2995style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2996</span><span class=GramE>[ 1</span> 1-1]<span style='mso-spacerun:yes'> 
2997</span>+(<span style='mso-spacerun:yes'>   </span>4)<span
2998style='mso-spacerun:yes'>  </span>2.4620(31)<o:p></o:p></span></p>
2999
3000<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3001style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3002</span><span class=GramE>[ 0</span> 1-1]<span style='mso-spacerun:yes'> 
3003</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
3004style='mso-spacerun:yes'>  </span>2.4620(31)<o:p></o:p></span></p>
3005
3006<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3007
3008<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3009style='mso-spacerun:yes'> </span>Distances &amp; angles for CA2 at<span
3010style='mso-spacerun:yes'>      </span>0.24161<span
3011style='mso-spacerun:yes'>     </span>0.99231<span style='mso-spacerun:yes'>    
3012</span>0.25<o:p></o:p></span></p>
3013
3014<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3015
3016<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3017style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3018</span>cell <span class=GramE>+(</span>sym. op.)<span
3019style='mso-spacerun:yes'>      </span>dist.<span
3020style='mso-spacerun:yes'>       </span>F4<span
3021style='mso-spacerun:yes'>          </span>O6<span
3022style='mso-spacerun:yes'>          </span>O7<span
3023style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
3024style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><o:p></o:p></span></p>
3025
3026<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3027style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
3028</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3029</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3030style='mso-spacerun:yes'>  </span>2.3012(11)<o:p></o:p></span></p>
3031
3032<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3033style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3034</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
3035</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
3036style='mso-spacerun:yes'>   </span>2.350(4)<o:p></o:p></span></p>
3037
3038<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3039style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3040</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3041</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3042style='mso-spacerun:yes'>  </span>2.5128(30)<o:p></o:p></span></p>
3043
3044<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3045style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3046</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3047</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
3048style='mso-spacerun:yes'>  </span>2.3434(24)<o:p></o:p></span></p>
3049
3050<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3051style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3052</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3053</span>+(<span style='mso-spacerun:yes'>  </span>-3)<span
3054style='mso-spacerun:yes'>  </span>2.3434(24)<o:p></o:p></span></p>
3055
3056<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3057style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3058</span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
3059</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
3060style='mso-spacerun:yes'>  </span>2.5128(30)<o:p></o:p></span></p>
3061
3062<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3063
3064<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3065style='mso-spacerun:yes'> </span>Distances &amp; angles for P3 at<span
3066style='mso-spacerun:yes'>      </span>0.39715<span
3067style='mso-spacerun:yes'>     </span>0.36781<span style='mso-spacerun:yes'>    
3068</span>0.25<o:p></o:p></span></p>
3069
3070<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3071
3072<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3073style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3074</span>cell <span class=GramE>+(</span>sym. op.)<span
3075style='mso-spacerun:yes'>      </span>dist.<span
3076style='mso-spacerun:yes'>       </span>O5<span
3077style='mso-spacerun:yes'>          </span>O6<span
3078style='mso-spacerun:yes'>          </span>O7<o:p></o:p></span></p>
3079
3080<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3081style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3082</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3083</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3084style='mso-spacerun:yes'>   </span>1.548(4)<o:p></o:p></span></p>
3085
3086<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3087style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3088</span><span class=GramE>[ 0</span> 0 0] <span
3089style='mso-spacerun:yes'> </span>+(<span style='mso-spacerun:yes'>  
3090</span>1)<span style='mso-spacerun:yes'>   </span>1.569(4)<span
3091style='mso-spacerun:yes'>   </span>110.37(23)<o:p></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>O7<span style='mso-spacerun:yes'>     
3095</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3096</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3097style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
3098</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<o:p></o:p></span></p>
3099
3100<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3101style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3102</span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
3103</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
3104style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
3105</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<span
3106style='mso-spacerun:yes'>  </span>108.74(23)<o:p></o:p></span></p>
3107
3108<p class=MsoNormal>There is probably too many bonds shown for the Ca1 atom and
3109no angles given; you can repeat the calculation with somewhat smaller Ca radii
3110to fix this. Setting the <b style='mso-bidi-font-weight:normal'><span
3111style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3112mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond</span></b>
3113and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3114mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3115minor-latin'>Angle</span></b> Ca radii to <b style='mso-bidi-font-weight:normal'><span
3116style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3117mso-hansi-theme-font:minor-latin'>2.1</span></b> and <b style='mso-bidi-font-weight:
3118normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3119minor-latin;mso-hansi-theme-font:minor-latin'>1.9</span></b>, respectively, and
3120the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3121mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Angle search
3122factor</span></b> to <b style='mso-bidi-font-weight:normal'><span
3123style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3124mso-hansi-theme-font:minor-latin'>0.95</span></b> gave</p>
3125
3126<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3127
3128<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3129style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for phase <span
3130class=SpellE>fap</span><o:p></o:p></span></p>
3131
3132<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3133
3134<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3135
3136<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3137style='mso-spacerun:yes'> </span>Space Group: P 63/m<o:p></o:p></span></p>
3138
3139<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3140style='mso-spacerun:yes'> </span>The lattice is centrosymmetric primitive
3141hexagonal<o:p></o:p></span></p>
3142
3143<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3144style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<o:p></o:p></span></p>
3145
3146<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3147style='mso-spacerun:yes'> </span>The lattice point group is 6/m<o:p></o:p></span></p>
3148
3149<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3150style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<o:p></o:p></span></p>
3151
3152<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3153style='mso-spacerun:yes'> </span>The inversion center is located at 0<span
3154class=GramE>,0,0</span><o:p></o:p></span></p>
3155
3156<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</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>The equivalent positions are:<o:p></o:p></span></p>
3160
3161<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3162
3163<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3164style='mso-spacerun:yes'> </span><span class=GramE>( 1</span>)<span
3165style='mso-spacerun:yes'>     </span>X,<span style='mso-spacerun:yes'>    
3166</span>Y,<span style='mso-spacerun:yes'>     </span>Z<span
3167style='mso-spacerun:yes'>       </span>( 2)<span style='mso-spacerun:yes'>  
3168</span>X-Y,<span style='mso-spacerun:yes'>     </span>X, 1/2+Z<o:p></o:p></span></p>
3169
3170<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3171style='mso-spacerun:yes'> </span><span class=GramE>( 3</span>)<span
3172style='mso-spacerun:yes'>    </span>-Y,<span style='mso-spacerun:yes'>  
3173</span>X-Y,<span style='mso-spacerun:yes'>     </span>Z<span
3174style='mso-spacerun:yes'>       </span>( 4)<span style='mso-spacerun:yes'>   
3175</span>-X,<span style='mso-spacerun:yes'>    </span>-Y, 1/2+Z<o:p></o:p></span></p>
3176
3177<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3178style='mso-spacerun:yes'> </span><span class=GramE>( 5</span>)<span
3179style='mso-spacerun:yes'>   </span>Y-X,<span style='mso-spacerun:yes'>   
3180</span>-X,<span style='mso-spacerun:yes'>  </span><span
3181style='mso-spacerun:yes'>   </span>Z<span style='mso-spacerun:yes'>      
3182</span>( 6)<span style='mso-spacerun:yes'>     </span>Y,<span
3183style='mso-spacerun:yes'>   </span>Y-X, 1/2+Z<o:p></o:p></span></p>
3184
3185<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3186
3187<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3188style='mso-spacerun:yes'> </span>Unit cell: a = 9.37189(19) b = 9.37189 c =
31896.88591(4) alpha = 90 beta = 90 gamma = 120 Volume = 523.777(8)<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>Distances &amp; angles for CA1 at<span
3195style='mso-spacerun:yes'>      </span>0.33333<span
3196style='mso-spacerun:yes'>     </span>0.66667<span style='mso-spacerun:yes'>    
3197</span>0.00202<o:p></o:p></span></p>
3198
3199<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3200
3201<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3202style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3203</span>cell <span class=GramE>+(</span>sym. op.)<span
3204style='mso-spacerun:yes'>      </span>dist.<span
3205style='mso-spacerun:yes'>       </span>O5<span
3206style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
3207style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
3208style='mso-spacerun:yes'>          </span>O6<span
3209style='mso-spacerun:yes'>          </span><span class=SpellE>O6</span><o:p></o:p></span></p>
3210
3211<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3212style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3213</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3214</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3215style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
3216
3217<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3218style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3219</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
3220</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
3221style='mso-spacerun:yes'>  </span>2.3860(28)<span style='mso-spacerun:yes'> 
3222</span>74.44(11)<o:p></o:p></span></p>
3223
3224<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3225style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3226</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3227</span>+(<span style='mso-spacerun:yes'>   </span>5)<span
3228style='mso-spacerun:yes'>  </span>2.3860(28)<span style='mso-spacerun:yes'> 
3229</span>74.44(11)<span style='mso-spacerun:yes'>   </span>74.44(11)<o:p></o:p></span></p>
3230
3231<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3232style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3233</span><span class=GramE>[ 0</span> 0-1]<span style='mso-spacerun:yes'> 
3234</span>+(<span style='mso-spacerun:yes'>   </span>2)<span
3235style='mso-spacerun:yes'>  </span>2.4620(31)<span style='mso-spacerun:yes'> 
3236</span>124.40(11)<span style='mso-spacerun:yes'>  </span>154.16(12)<span
3237style='mso-spacerun:yes'>   </span>92.77(9)<o:p></o:p></span></p>
3238
3239<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3240style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3241</span><span class=GramE>[ 1</span> 1-1]<span style='mso-spacerun:yes'> 
3242</span>+(<span style='mso-spacerun:yes'>   </span>4)<span
3243style='mso-spacerun:yes'>  </span>2.4620(31)<span style='mso-spacerun:yes'>  
3244</span>92.77(9)<span style='mso-spacerun:yes'>   </span>124.40(11)<span
3245style='mso-spacerun:yes'>  </span>154.16(12)<span style='mso-spacerun:yes'> 
3246</span>75.80(12)<o:p></o:p></span></p>
3247
3248<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3249style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3250</span><span class=GramE>[ 0</span> 1-1]<span style='mso-spacerun:yes'> 
3251</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
3252style='mso-spacerun:yes'>  </span>2.4620(31)<span style='mso-spacerun:yes'> 
3253</span>154.16(12)<span style='mso-spacerun:yes'>   </span>92.77(9)<span
3254style='mso-spacerun:yes'>   </span>124.40(11)<span style='mso-spacerun:yes'> 
3255</span>75.80(12)<span style='mso-spacerun:yes'>   </span>75.80(12)<o:p></o:p></span></p>
3256
3257<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3258
3259<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3260style='mso-spacerun:yes'> </span>Distances &amp; angles for CA2 at<span
3261style='mso-spacerun:yes'>      </span>0.24161<span
3262style='mso-spacerun:yes'>     </span>0.99231<span style='mso-spacerun:yes'>    
3263</span>0.25<o:p></o:p></span></p>
3264
3265<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3266
3267<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3268style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3269</span>cell <span class=GramE>+(</span>sym. op.)<span
3270style='mso-spacerun:yes'>      </span>dist.<span
3271style='mso-spacerun:yes'>       </span>F4<span
3272style='mso-spacerun:yes'>          </span>O6<span
3273style='mso-spacerun:yes'>          </span>O7<span
3274style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
3275style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><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>F4<span style='mso-spacerun:yes'>     
3279</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3280</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3281style='mso-spacerun:yes'>  </span>2.3012(11)<o:p></o:p></span></p>
3282
3283<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3284style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3285</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
3286</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
3287style='mso-spacerun:yes'>   </span>2.350(4)<span style='mso-spacerun:yes'>  
3288</span>152.07(12)<o:p></o:p></span></p>
3289
3290<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3291style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3292</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3293</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3294style='mso-spacerun:yes'>  </span>2.5128(30)<span style='mso-spacerun:yes'>  
3295</span>81.10(7)<span style='mso-spacerun:yes'>   </span>74.63(11)<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>O7<span style='mso-spacerun:yes'>     
3299</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3300</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
3301style='mso-spacerun:yes'>  </span>2.3434(24)<span style='mso-spacerun:yes'> 
3302</span>102.85(8)<span style='mso-spacerun:yes'>    </span>85.36(8)<span
3303style='mso-spacerun:yes'>   </span>135.15(12)<o:p></o:p></span></p>
3304
3305<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3306style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3307</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3308</span>+(<span style='mso-spacerun:yes'>  </span>-3)<span
3309style='mso-spacerun:yes'>  </span>2.3434(24)<span style='mso-spacerun:yes'> 
3310</span>102.85(8)<span style='mso-spacerun:yes'>    </span>85.36(8)<span
3311style='mso-spacerun:yes'>    </span>77.50(6)<span style='mso-spacerun:yes'>  
3312</span>141.17(14)<o:p></o:p></span></p>
3313
3314<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3315style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3316</span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
3317</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
3318style='mso-spacerun:yes'>  </span>2.5128(30)<span style='mso-spacerun:yes'>  
3319</span>81.10(7)<span style='mso-spacerun:yes'>   </span>74.63(11)<span
3320style='mso-spacerun:yes'>   </span>58.76(12)<span style='mso-spacerun:yes'>   
3321</span>77.50(6)<span style='mso-spacerun:yes'>   </span>135.15(12)<o:p></o:p></span></p>
3322
3323<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3324
3325<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3326style='mso-spacerun:yes'> </span>Distances &amp; angles for P3 at<span
3327style='mso-spacerun:yes'>      </span>0.39715<span
3328style='mso-spacerun:yes'>     </span>0.36781<span style='mso-spacerun:yes'>    
3329</span>0.25<o:p></o:p></span></p>
3330
3331<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3332
3333<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3334style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3335</span>cell <span class=GramE>+(</span>sym. op.)<span
3336style='mso-spacerun:yes'>      </span>dist.<span
3337style='mso-spacerun:yes'>       </span>O5<span
3338style='mso-spacerun:yes'>          </span>O6<span
3339style='mso-spacerun:yes'>          </span>O7<o:p></o:p></span></p>
3340
3341<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3342style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3343</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3344</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3345style='mso-spacerun:yes'>   </span>1.548(4)<o:p></o:p></span></p>
3346
3347<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3348style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3349</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3350</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3351style='mso-spacerun:yes'>   </span>1.569(4)<span style='mso-spacerun:yes'>  
3352</span>110.37(23)<o:p></o:p></span></p>
3353
3354<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3355style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3356</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3357</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3358style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
3359</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<o:p></o:p></span></p>
3360
3361<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3362style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3363</span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
3364</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
3365style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
3366</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<span
3367style='mso-spacerun:yes'>  </span>108.74(23)<o:p></o:p></span></p>
3368
3369<p class=MsoNormal><span class=GramE>which</span> is probably more reasonable.</p>
3370
3371<p class=MsoNormal>This concludes this tutorial for Rietveld refinement of <span
3372class=SpellE>fluroapatite</span>.</p>
3373
3374<p class=MsoNormal style='margin-left:.25in'><o:p>&nbsp;</o:p></p>
3375
3376<p class=MsoNormal style='margin-left:.25in'><o:p>&nbsp;</o:p></p>
3377
3378</div>
3379
3380</body>
3381
3382</html>
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