source: trunk/help/Laboratory X.htm @ 895

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24  <o:LastAuthor>Von Dreele</o:LastAuthor>
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383        font-family:"Times New Roman","serif";
384        mso-fareast-font-family:"Times New Roman";
385        mso-fareast-theme-font:minor-fareast;
386        font-weight:bold;}
387h2
388        {mso-style-noshow:yes;
389        mso-style-priority:9;
390        mso-style-qformat:yes;
391        mso-style-link:"Heading 2 Char";
392        mso-margin-top-alt:auto;
393        margin-right:0in;
394        mso-margin-bottom-alt:auto;
395        margin-left:0in;
396        mso-pagination:widow-orphan;
397        mso-outline-level:2;
398        font-size:18.0pt;
399        font-family:"Times New Roman","serif";
400        mso-fareast-font-family:"Times New Roman";
401        mso-fareast-theme-font:minor-fareast;
402        font-weight:bold;}
403h3
404        {mso-style-noshow:yes;
405        mso-style-priority:9;
406        mso-style-qformat:yes;
407        mso-style-link:"Heading 3 Char";
408        mso-margin-top-alt:auto;
409        margin-right:0in;
410        mso-margin-bottom-alt:auto;
411        margin-left:0in;
412        mso-pagination:widow-orphan;
413        mso-outline-level:3;
414        font-size:13.5pt;
415        font-family:"Times New Roman","serif";
416        mso-fareast-font-family:"Times New Roman";
417        mso-fareast-theme-font:minor-fareast;
418        font-weight:bold;}
419h4
420        {mso-style-noshow:yes;
421        mso-style-priority:9;
422        mso-style-qformat:yes;
423        mso-style-link:"Heading 4 Char";
424        mso-style-next:Normal;
425        margin-top:10.0pt;
426        margin-right:0in;
427        margin-bottom:0in;
428        margin-left:0in;
429        margin-bottom:.0001pt;
430        mso-pagination:widow-orphan lines-together;
431        page-break-after:avoid;
432        mso-outline-level:4;
433        font-size:13.0pt;
434        font-family:"Cambria","serif";
435        mso-ascii-font-family:Cambria;
436        mso-ascii-theme-font:major-latin;
437        mso-fareast-font-family:"Times New Roman";
438        mso-fareast-theme-font:major-fareast;
439        mso-hansi-font-family:Cambria;
440        mso-hansi-theme-font:major-latin;
441        mso-bidi-font-family:"Times New Roman";
442        mso-bidi-theme-font:major-bidi;
443        color:#4F81BD;
444        mso-themecolor:accent1;
445        font-weight:bold;
446        font-style:italic;}
447h5
448        {mso-style-noshow:yes;
449        mso-style-priority:9;
450        mso-style-qformat:yes;
451        mso-style-link:"Heading 5 Char";
452        mso-margin-top-alt:auto;
453        margin-right:0in;
454        mso-margin-bottom-alt:auto;
455        margin-left:0in;
456        mso-pagination:widow-orphan;
457        mso-outline-level:5;
458        font-size:12.0pt;
459        font-family:"Times New Roman","serif";
460        mso-fareast-font-family:"Times New Roman";
461        mso-fareast-theme-font:minor-fareast;
462        color:#4F4FFF;
463        font-weight:bold;}
464a:link, span.MsoHyperlink
465        {mso-style-noshow:yes;
466        mso-style-priority:99;
467        color:blue;
468        text-decoration:underline;
469        text-underline:single;}
470a:visited, span.MsoHyperlinkFollowed
471        {mso-style-noshow:yes;
472        mso-style-priority:99;
473        color:purple;
474        text-decoration:underline;
475        text-underline:single;}
476p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
477        {mso-style-noshow:yes;
478        mso-style-priority:99;
479        mso-style-link:"Document Map Char";
480        margin:0in;
481        margin-bottom:.0001pt;
482        mso-pagination:widow-orphan;
483        font-size:8.0pt;
484        font-family:"Tahoma","sans-serif";
485        mso-fareast-font-family:"Times New Roman";
486        mso-fareast-theme-font:minor-fareast;}
487p
488        {mso-style-noshow:yes;
489        mso-style-priority:99;
490        mso-margin-top-alt:auto;
491        margin-right:0in;
492        mso-margin-bottom-alt:auto;
493        margin-left:0in;
494        mso-pagination:widow-orphan;
495        font-size:12.0pt;
496        font-family:"Times New Roman","serif";
497        mso-fareast-font-family:"Times New Roman";
498        mso-fareast-theme-font:minor-fareast;}
499pre
500        {mso-style-noshow:yes;
501        mso-style-priority:99;
502        mso-style-link:"HTML Preformatted Char";
503        margin:0in;
504        margin-bottom:.0001pt;
505        mso-pagination:widow-orphan;
506        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;
507        font-size:10.0pt;
508        font-family:"Courier New";
509        mso-fareast-font-family:"Times New Roman";}
510p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
511        {mso-style-noshow:yes;
512        mso-style-priority:99;
513        mso-style-link:"Balloon Text Char";
514        margin:0in;
515        margin-bottom:.0001pt;
516        mso-pagination:widow-orphan;
517        font-size:8.0pt;
518        font-family:"Tahoma","sans-serif";
519        mso-fareast-font-family:"Times New Roman";
520        mso-fareast-theme-font:minor-fareast;}
521span.MsoPlaceholderText
522        {mso-style-noshow:yes;
523        mso-style-priority:99;
524        mso-style-unhide:no;
525        color:gray;}
526p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
527        {mso-style-noshow:yes;
528        mso-style-priority:1;
529        mso-style-unhide:no;
530        mso-style-qformat:yes;
531        mso-style-parent:"";
532        margin:0in;
533        margin-bottom:.0001pt;
534        mso-pagination:widow-orphan;
535        font-size:12.0pt;
536        font-family:"Times New Roman","serif";
537        mso-fareast-font-family:"Times New Roman";
538        mso-fareast-theme-font:minor-fareast;}
539p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
540        {mso-style-noshow:yes;
541        mso-style-priority:34;
542        mso-style-unhide:no;
543        mso-style-qformat:yes;
544        margin-top:0in;
545        margin-right:0in;
546        margin-bottom:0in;
547        margin-left:.5in;
548        margin-bottom:.0001pt;
549        mso-add-space:auto;
550        mso-pagination:widow-orphan;
551        font-size:12.0pt;
552        font-family:"Times New Roman","serif";
553        mso-fareast-font-family:"Times New Roman";
554        mso-fareast-theme-font:minor-fareast;}
555p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
556        {mso-style-noshow:yes;
557        mso-style-priority:34;
558        mso-style-unhide:no;
559        mso-style-qformat:yes;
560        mso-style-type:export-only;
561        margin-top:0in;
562        margin-right:0in;
563        margin-bottom:0in;
564        margin-left:.5in;
565        margin-bottom:.0001pt;
566        mso-add-space:auto;
567        mso-pagination:widow-orphan;
568        font-size:12.0pt;
569        font-family:"Times New Roman","serif";
570        mso-fareast-font-family:"Times New Roman";
571        mso-fareast-theme-font:minor-fareast;}
572p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
573        {mso-style-noshow:yes;
574        mso-style-priority:34;
575        mso-style-unhide:no;
576        mso-style-qformat:yes;
577        mso-style-type:export-only;
578        margin-top:0in;
579        margin-right:0in;
580        margin-bottom:0in;
581        margin-left:.5in;
582        margin-bottom:.0001pt;
583        mso-add-space:auto;
584        mso-pagination:widow-orphan;
585        font-size:12.0pt;
586        font-family:"Times New Roman","serif";
587        mso-fareast-font-family:"Times New Roman";
588        mso-fareast-theme-font:minor-fareast;}
589p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
590        {mso-style-noshow:yes;
591        mso-style-priority:34;
592        mso-style-unhide:no;
593        mso-style-qformat:yes;
594        mso-style-type:export-only;
595        margin-top:0in;
596        margin-right:0in;
597        margin-bottom:0in;
598        margin-left:.5in;
599        margin-bottom:.0001pt;
600        mso-add-space:auto;
601        mso-pagination:widow-orphan;
602        font-size:12.0pt;
603        font-family:"Times New Roman","serif";
604        mso-fareast-font-family:"Times New Roman";
605        mso-fareast-theme-font:minor-fareast;}
606span.MsoIntenseReference
607        {mso-style-priority:32;
608        mso-style-unhide:no;
609        mso-style-qformat:yes;
610        font-variant:small-caps;
611        color:#C0504D;
612        mso-themecolor:accent2;
613        letter-spacing:.25pt;
614        font-weight:bold;
615        text-decoration:underline;
616        text-underline:single;}
617span.Heading1Char
618        {mso-style-name:"Heading 1 Char";
619        mso-style-priority:9;
620        mso-style-unhide:no;
621        mso-style-locked:yes;
622        mso-style-link:"Heading 1";
623        mso-ansi-font-size:24.0pt;
624        mso-bidi-font-size:24.0pt;
625        font-family:"Times New Roman","serif";
626        mso-ascii-font-family:"Times New Roman";
627        mso-fareast-font-family:"Times New Roman";
628        mso-fareast-theme-font:minor-fareast;
629        mso-hansi-font-family:"Times New Roman";
630        mso-bidi-font-family:"Times New Roman";
631        mso-font-kerning:18.0pt;
632        font-weight:bold;}
633span.Heading2Char
634        {mso-style-name:"Heading 2 Char";
635        mso-style-noshow:yes;
636        mso-style-priority:9;
637        mso-style-unhide:no;
638        mso-style-locked:yes;
639        mso-style-link:"Heading 2";
640        mso-ansi-font-size:18.0pt;
641        mso-bidi-font-size:18.0pt;
642        font-family:"Times New Roman","serif";
643        mso-ascii-font-family:"Times New Roman";
644        mso-fareast-font-family:"Times New Roman";
645        mso-fareast-theme-font:minor-fareast;
646        mso-hansi-font-family:"Times New Roman";
647        mso-bidi-font-family:"Times New Roman";
648        font-weight:bold;}
649span.Heading3Char
650        {mso-style-name:"Heading 3 Char";
651        mso-style-noshow:yes;
652        mso-style-priority:9;
653        mso-style-unhide:no;
654        mso-style-locked:yes;
655        mso-style-link:"Heading 3";
656        mso-ansi-font-size:13.5pt;
657        mso-bidi-font-size:13.5pt;
658        font-family:"Times New Roman","serif";
659        mso-ascii-font-family:"Times New Roman";
660        mso-fareast-font-family:"Times New Roman";
661        mso-fareast-theme-font:minor-fareast;
662        mso-hansi-font-family:"Times New Roman";
663        mso-bidi-font-family:"Times New Roman";
664        font-weight:bold;}
665span.Heading4Char
666        {mso-style-name:"Heading 4 Char";
667        mso-style-noshow:yes;
668        mso-style-priority:9;
669        mso-style-unhide:no;
670        mso-style-locked:yes;
671        mso-style-link:"Heading 4";
672        mso-ansi-font-size:13.0pt;
673        mso-bidi-font-size:13.0pt;
674        font-family:"Cambria","serif";
675        mso-ascii-font-family:Cambria;
676        mso-ascii-theme-font:major-latin;
677        mso-fareast-font-family:"Times New Roman";
678        mso-fareast-theme-font:major-fareast;
679        mso-hansi-font-family:Cambria;
680        mso-hansi-theme-font:major-latin;
681        mso-bidi-font-family:"Times New Roman";
682        mso-bidi-theme-font:major-bidi;
683        color:#4F81BD;
684        mso-themecolor:accent1;
685        font-weight:bold;
686        font-style:italic;}
687span.Heading5Char
688        {mso-style-name:"Heading 5 Char";
689        mso-style-noshow:yes;
690        mso-style-priority:9;
691        mso-style-unhide:no;
692        mso-style-locked:yes;
693        mso-style-link:"Heading 5";
694        mso-ansi-font-size:12.0pt;
695        mso-bidi-font-size:12.0pt;
696        font-family:"Times New Roman","serif";
697        mso-ascii-font-family:"Times New Roman";
698        mso-fareast-font-family:"Times New Roman";
699        mso-fareast-theme-font:minor-fareast;
700        mso-hansi-font-family:"Times New Roman";
701        mso-bidi-font-family:"Times New Roman";
702        color:#4F4FFF;
703        font-weight:bold;}
704span.HTMLPreformattedChar
705        {mso-style-name:"HTML Preformatted Char";
706        mso-style-noshow:yes;
707        mso-style-priority:99;
708        mso-style-unhide:no;
709        mso-style-locked:yes;
710        mso-style-link:"HTML Preformatted";
711        font-family:"Courier New";
712        mso-ascii-font-family:"Courier New";
713        mso-fareast-font-family:"Times New Roman";
714        mso-hansi-font-family:"Courier New";
715        mso-bidi-font-family:"Courier New";}
716span.DocumentMapChar
717        {mso-style-name:"Document Map Char";
718        mso-style-noshow:yes;
719        mso-style-priority:99;
720        mso-style-unhide:no;
721        mso-style-locked:yes;
722        mso-style-link:"Document Map";
723        mso-ansi-font-size:8.0pt;
724        mso-bidi-font-size:8.0pt;
725        font-family:"Tahoma","sans-serif";
726        mso-ascii-font-family:Tahoma;
727        mso-fareast-font-family:"Times New Roman";
728        mso-fareast-theme-font:minor-fareast;
729        mso-hansi-font-family:Tahoma;
730        mso-bidi-font-family:Tahoma;}
731span.BalloonTextChar
732        {mso-style-name:"Balloon Text Char";
733        mso-style-noshow:yes;
734        mso-style-priority:99;
735        mso-style-unhide:no;
736        mso-style-locked:yes;
737        mso-style-link:"Balloon Text";
738        mso-ansi-font-size:8.0pt;
739        mso-bidi-font-size:8.0pt;
740        font-family:"Tahoma","sans-serif";
741        mso-ascii-font-family:Tahoma;
742        mso-fareast-font-family:"Times New Roman";
743        mso-fareast-theme-font:minor-fareast;
744        mso-hansi-font-family:Tahoma;
745        mso-bidi-font-family:Tahoma;}
746span.SpellE
747        {mso-style-name:"";
748        mso-spl-e:yes;}
749span.GramE
750        {mso-style-name:"";
751        mso-gram-e:yes;}
752.MsoChpDefault
753        {mso-style-type:export-only;
754        mso-default-props:yes;
755        font-size:10.0pt;
756        mso-ansi-font-size:10.0pt;
757        mso-bidi-font-size:10.0pt;
758        font-family:"Calibri","sans-serif";
759        mso-ascii-font-family:Calibri;
760        mso-ascii-theme-font:minor-latin;
761        mso-fareast-font-family:Calibri;
762        mso-fareast-theme-font:minor-latin;
763        mso-hansi-font-family:Calibri;
764        mso-hansi-theme-font:minor-latin;
765        mso-bidi-font-family:"Times New Roman";
766        mso-bidi-theme-font:minor-bidi;}
767@page WordSection1
768        {size:8.5in 11.0in;
769        margin:1.0in 1.0in 1.0in 1.0in;
770        mso-header-margin:.5in;
771        mso-footer-margin:.5in;
772        mso-paper-source:0;}
773div.WordSection1
774        {page:WordSection1;}
775 /* List Definitions */
776 @list l0
777        {mso-list-id:72943423;
778        mso-list-type:hybrid;
779        mso-list-template-ids:596828552 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
780@list l0:level1
781        {mso-level-tab-stop:none;
782        mso-level-number-position:left;
783        text-indent:-.25in;}
784@list l0:level2
785        {mso-level-number-format:alpha-lower;
786        mso-level-tab-stop:none;
787        mso-level-number-position:left;
788        text-indent:-.25in;}
789@list l0:level3
790        {mso-level-number-format:roman-lower;
791        mso-level-tab-stop:none;
792        mso-level-number-position:right;
793        text-indent:-9.0pt;}
794@list l0:level4
795        {mso-level-tab-stop:none;
796        mso-level-number-position:left;
797        text-indent:-.25in;}
798@list l0:level5
799        {mso-level-number-format:alpha-lower;
800        mso-level-tab-stop:none;
801        mso-level-number-position:left;
802        text-indent:-.25in;}
803@list l0:level6
804        {mso-level-number-format:roman-lower;
805        mso-level-tab-stop:none;
806        mso-level-number-position:right;
807        text-indent:-9.0pt;}
808@list l0:level7
809        {mso-level-tab-stop:none;
810        mso-level-number-position:left;
811        text-indent:-.25in;}
812@list l0:level8
813        {mso-level-number-format:alpha-lower;
814        mso-level-tab-stop:none;
815        mso-level-number-position:left;
816        text-indent:-.25in;}
817@list l0:level9
818        {mso-level-number-format:roman-lower;
819        mso-level-tab-stop:none;
820        mso-level-number-position:right;
821        text-indent:-9.0pt;}
822@list l1
823        {mso-list-id:224948912;
824        mso-list-type:hybrid;
825        mso-list-template-ids:1354009666 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
826@list l1:level1
827        {mso-level-tab-stop:none;
828        mso-level-number-position:left;
829        text-indent:-.25in;}
830@list l1:level2
831        {mso-level-number-format:alpha-lower;
832        mso-level-tab-stop:none;
833        mso-level-number-position:left;
834        text-indent:-.25in;}
835@list l1:level3
836        {mso-level-number-format:roman-lower;
837        mso-level-tab-stop:none;
838        mso-level-number-position:right;
839        text-indent:-9.0pt;}
840@list l1:level4
841        {mso-level-tab-stop:none;
842        mso-level-number-position:left;
843        text-indent:-.25in;}
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968
969<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
970
971<div class=WordSection1>
972
973<h1><strong><span style='mso-bidi-font-weight:normal'>Laboratory X-ray Powder
974Data - Fluroapatite</span><o:p></o:p></strong></h1>
975
976<p class=MsoNormal>In this tutorial you will refine the structure of <span
977class=SpellE>fluoroapatite</span>, <span class=GramE>Ca<sub>5</sub>F(</span>PO<sub>4</sub>)<sub>3</sub>,
978using constant wavelength laboratory X-ray powder diffraction data. At the completion
979of the refinement you will then prepare a drawing of the <span class=SpellE>fluoroapatite</span>
980structure. The structure is hexagonal with four different kinds of atoms spread
981over seven different sites. The data was taken on a conventional Bragg-Brentano
982powder diffractometer using <span class=SpellE>CuK</span><sub><span
983style='font-family:Symbol'>a</span></sub> radiation.</p>
984
985<p class=MsoNormal>If you have not done so already, <a
986href="Starting%20GSAS.htm">start GSAS-II</a>.</p>
987
988<p class=MsoNormal>We suggest that you do the <a
989href="Neutron%20CW%20Powder%20Data.htm">CW Neutron powder</a> exercise first
990before doing this one. Some things are covered there in more detail that we
991will not cover here.</p>
992
993<h2>Step 1: read in the data file</h2>
994
995<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
996style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
997style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
998the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
999mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1000Calibri;mso-bidi-theme-font:minor-latin'>Import/Import Powder Data/from GSAS
1001file</span></b> menu item to read the data file into GSAS-II. This read option
1002is set to read any of the powder data formats (except neutron TOF time map
1003files) defined for GSAS (angles in <span class=SpellE>centidegrees</span>). The
1004<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1005style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1006mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1007minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
1008class=SpellE>Topas</span>, etc. can also be read via the <b style='mso-bidi-font-weight:
1009normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1010minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1011mso-bidi-theme-font:minor-latin'>Import/Import Powder Data</span></b>
1012menus.<span style='mso-spacerun:yes'>  </span>Change the file directory to <b
1013style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1014mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1015Calibri;mso-bidi-theme-font:minor-latin'>Exercises/<span class=SpellE>fluroapatite</span></span></b><span
1016style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1017mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1018minor-latin'> to find the file; you will need to change the file type to <b
1019style='mso-bidi-font-weight:normal'>any file (*.*)</b> to find the desired
1020file.</span></p>
1021
1022<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1023style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1024style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1025the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1026mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1027Calibri;mso-bidi-theme-font:minor-latin'>FAP.XRA</span></b><span
1028style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1029mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1030minor-latin'> data</span> file in the first dialog and press <b
1031style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1032mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1033Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
1034Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span
1035style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1036mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1037minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
1038style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1039mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1040minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1041style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1042mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1043Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to
1044proceed.</p>
1045
1046<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1047style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1048style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1049the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1050mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1051Calibri;mso-bidi-theme-font:minor-latin'>INST_XRY.PRM</span></b> instrument
1052parameter file in the second dialog and press <b style='mso-bidi-font-weight:
1053normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1054minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1055mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
1056
1057<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
1058style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1059mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1060minor-latin'>GSAS-II data tree</span></b> window will have several entries and
1061the plot window will show the powder pattern</p>
1062
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1088
1089<h2>Step 2: Create the phase</h2>
1090
1091<p class=MsoNormal>For this step we will take advantage of having an old GSAS
1092experiment file with all the parameters for <span class=SpellE>fluroapatite</span>
1093otherwise you’ll have to follow the steps used for the <a
1094href="Neutron%20CW%20Powder%20Data.htm">CW neutron example on garnet</a> with
1095the following information:</p>
1096
1097<p class=MsoNormal>Phase name = ‘<span class=SpellE>fap</span>’, Space group =
1098P 63/m, unit cell a = 9.372, c = 6.886</p>
1099
1100<p class=MsoNormal>Atom coordinates:</p>
1101
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1120  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
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1126  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
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1186  </td>
1187 </tr>
1188 <tr style='mso-yfti-irow:3'>
1189  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1190  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1191  padding:0in 5.4pt 0in 5.4pt'>
1192  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1193  mso-add-space:auto;text-align:center'>P</p>
1194  </td>
1195  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1196  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1197  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1198  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1199  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1200  mso-add-space:auto;text-align:center'>0.397</p>
1201  </td>
1202  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1203  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1204  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1205  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1206  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1207  mso-add-space:auto;text-align:center'>0.367</p>
1208  </td>
1209  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1210  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1211  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1212  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1213  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1214  mso-add-space:auto;text-align:center'>0.25</p>
1215  </td>
1216 </tr>
1217 <tr style='mso-yfti-irow:4'>
1218  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1219  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1220  padding:0in 5.4pt 0in 5.4pt'>
1221  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1222  mso-add-space:auto;text-align:center'>F</p>
1223  </td>
1224  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1225  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1226  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1227  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1228  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1229  mso-add-space:auto;text-align:center'>0.0</p>
1230  </td>
1231  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1232  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1233  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1234  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1235  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1236  mso-add-space:auto;text-align:center'>0.0</p>
1237  </td>
1238  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1239  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1240  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1241  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1242  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1243  mso-add-space:auto;text-align:center'>0.25</p>
1244  </td>
1245 </tr>
1246 <tr style='mso-yfti-irow:5'>
1247  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1248  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1249  padding:0in 5.4pt 0in 5.4pt'>
1250  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1251  mso-add-space:auto;text-align:center'>O</p>
1252  </td>
1253  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1254  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1255  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1256  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1257  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1258  mso-add-space:auto;text-align:center'>0.325</p>
1259  </td>
1260  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1261  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1262  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1263  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1264  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1265  mso-add-space:auto;text-align:center'>0.485</p>
1266  </td>
1267  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1268  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1269  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1270  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1271  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1272  mso-add-space:auto;text-align:center'>0.25</p>
1273  </td>
1274 </tr>
1275 <tr style='mso-yfti-irow:6'>
1276  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1277  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1278  padding:0in 5.4pt 0in 5.4pt'>
1279  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1280  mso-add-space:auto;text-align:center'>O</p>
1281  </td>
1282  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1283  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1284  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1285  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1286  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1287  mso-add-space:auto;text-align:center'>0.591</p>
1288  </td>
1289  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1290  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1291  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1292  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1293  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1294  mso-add-space:auto;text-align:center'>0.469</p>
1295  </td>
1296  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1297  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1298  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1299  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1300  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1301  mso-add-space:auto;text-align:center'>0.25</p>
1302  </td>
1303 </tr>
1304 <tr style='mso-yfti-irow:7;mso-yfti-lastrow:yes'>
1305  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1306  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1307  padding:0in 5.4pt 0in 5.4pt'>
1308  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1309  mso-add-space:auto;text-align:center'>O</p>
1310  </td>
1311  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1312  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1313  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1314  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1315  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1316  mso-add-space:auto;text-align:center'>0.340</p>
1317  </td>
1318  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1319  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1320  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1321  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1322  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1323  mso-add-space:auto;text-align:center'>0.258</p>
1324  </td>
1325  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1326  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1327  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1328  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1329  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1330  mso-add-space:auto;text-align:center'>0.07</p>
1331  </td>
1332 </tr>
1333</table>
1334
1335<p class=MsoNormal>To import the <span class=SpellE>fluroapatite</span> phase
1336information from the file FAP.EXP use the <b style='mso-bidi-font-weight:normal'><span
1337style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1338mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1339minor-latin'>Import/Import Phase menu</span></b> <span class=SpellE>menu</span>
1340to see a <span class=SpellE>pulldown</span> menu. Select <b style='mso-bidi-font-weight:
1341normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1342minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1343mso-bidi-theme-font:minor-latin'>from GSAS .EXP file. </span></b>The file
1344selection dialog will still be set to the directory the data was found; click
1345on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1346mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1347Calibri;mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b> and <b
1348style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1349mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1350Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b> to open it. A small
1351dialog box with a phase name of ‘<span class=SpellE><b style='mso-bidi-font-weight:
1352normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1353minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1354mso-bidi-theme-font:minor-latin'>fap</span></b></span>’ will appear. We didn’t
1355change it so press <b style='mso-bidi-font-weight:normal'><span
1356style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1357mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1358minor-latin'>OK</span></b> to accept it. </p>
1359
1360<h2>Step 3 Add the powder data to the phase</h2>
1361
1362<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1363style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1364mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1365minor-latin'>GSAS-II data tree</span></b> should now have a <b
1366style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1367mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1368Calibri;mso-bidi-theme-font:minor-latin'>Phase</span></b> entry of <span
1369class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1370"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1371minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>fap</span></b></span>.
1372Select it.to view the <span class=SpellE>fap</span> phase information</p>
1373
1374<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1375 id="_x0000_i1043" type="#_x0000_t75" style='width:545.25pt;height:454.5pt;
1376 visibility:visible;mso-wrap-style:square'>
1377 <v:imagedata src="Laboratory%20X_files/image002.png" o:title=""/>
1378</v:shape><![endif]--><![if !vml]><img border=0 width=727 height=606
1379src="Laboratory%20X_files/image002.png" v:shapes="_x0000_i1043"><![endif]></span></p>
1380
1381<p class=MsoNormal>You can see that the number of each kind of atom gives 2
1382formula units per cell. To add the powder data to this phase click on the Data
1383tab and then select <b style='mso-bidi-font-weight:normal'><span
1384style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1385mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1386minor-latin'>Edit/Add powder histograms</span></b> from the menu. A <b
1387style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1388mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1389Calibri;mso-bidi-theme-font:minor-latin'>Use data</span></b> window will appear
1390with only one choice <b style='mso-bidi-font-weight:normal'><span
1391style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1392mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1393minor-latin'>PWDR FAP.XRA: BANK 1</span></b>. Select it and press <b
1394style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1395mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1396Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. The <b
1397style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1398mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1399Calibri;mso-bidi-theme-font:minor-latin'>Data</span></b> tab will change; press
1400the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1401mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1402Calibri;mso-bidi-theme-font:minor-latin'>Show PWDR FAP.XRA: BANK 1</span></b>
1403check box; the window will change again</p>
1404
1405<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1406 id="_x0000_i1042" type="#_x0000_t75" style='width:480pt;height:315pt;
1407 visibility:visible;mso-wrap-style:square'>
1408 <v:imagedata src="Laboratory%20X_files/image003.png" o:title=""/>
1409</v:shape><![endif]--><![if !vml]><img border=0 width=640 height=420
1410src="Laboratory%20X_files/image003.png" v:shapes="_x0000_i1042"><![endif]></span></p>
1411
1412<p class=MsoNormal>We will return to this window later when we consider the effect
1413of crystallite size and mustrain broadening.</p>
1414
1415<h2>Step 4: Adjust background parameterization</h2>
1416
1417<p class=MsoNormal>You may have noticed that the background in this powder
1418pattern rises significantly at low angles; there is also a less apparent rise
1419at the high angle end as well. The default background function doesn’t handle
1420this very well so find the <b style='mso-bidi-font-weight:normal'><span
1421style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1422mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1423minor-latin'>Background</span></b> item under <b style='mso-bidi-font-weight:
1424normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1425minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1426mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1</span></b> in the <b
1427style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1428mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1429Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and press
1430it. The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1431mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1432Calibri;mso-bidi-theme-font:minor-latin'>Background</span></b> window will
1433appear</p>
1434
1435<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1436 id="Picture_x0020_3" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:294pt;
1437 height:141pt;visibility:visible;mso-wrap-style:square'>
1438 <v:imagedata src="Laboratory%20X_files/image004.png" o:title=""/>
1439</v:shape><![endif]--><![if !vml]><img border=0 width=392 height=188
1440src="Laboratory%20X_files/image004.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1441
1442<p class=MsoNormal>Change the background function to <b style='mso-bidi-font-weight:
1443normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1444minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1445mso-bidi-theme-font:minor-latin'>log interpolate</span></b> and the number of
1446coefficients to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1447"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1448minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>9. </span></b>This
1449will put background points at the two limits and at equal spaces in <span
1450class=GramE>log(</span>2<span style='font-family:Symbol'>Q</span>) in between
1451so there are more where the background is changing most rapidly. A linear
1452interpolation is then used to compute the background for all points in the
1453pattern during the Rietveld refinement.</p>
1454
1455<h2>Step 5 1<sup>st</sup> Rietveld refinement</h2>
1456
1457<p class=MsoNormal>You are now ready for the 1<sup>st</sup> Rietveld
1458refinement; the histogram scale (found in <b style='mso-bidi-font-weight:normal'><span
1459style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1460mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1461minor-latin'>Sample Parameters</span></b>) and background will be refined.
1462Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1463mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1464Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> in the <b
1465style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1466mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1467Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> menu. You
1468will be asked for a project file <span class=GramE>name,</span> we used ‘<span
1469class=SpellE>f<b style='mso-bidi-font-weight:normal'><span style='font-family:
1470"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1471minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>ap</span></b></span>’
1472and made the file <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1473style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1474mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1475minor-latin'>fap.gpx</span></b></span>. The <span class=GramE>refinement
1476proceeds and when complete</span> (<span class=SpellE>Rwp</span> ~42.8%) a
1477small dialog box will appear asking <b style='mso-bidi-font-weight:normal'><span
1478style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1479mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1480minor-latin'>Load new result?</span></b> Press <b style='mso-bidi-font-weight:
1481normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1482minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1483mso-bidi-theme-font:minor-latin'>OK</span></b>; the windows will be updated and
1484a new plot is displayed.</p>
1485
1486<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1487 id="_x0000_i1040" type="#_x0000_t75" style='width:525pt;height:450pt;
1488 visibility:visible;mso-wrap-style:square'>
1489 <v:imagedata src="Laboratory%20X_files/image005.png" o:title=""/>
1490</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1491src="Laboratory%20X_files/image005.png" v:shapes="_x0000_i1040"><![endif]></span></p>
1492
1493<p class=MsoNormal><span class=GramE>Expanding the plot shows that much of the
1494difference is that the calculated peaks are out of place.</span> This is due to
1495lattice parameters and also that in this Bragg-Brentano experiment the sample
1496position is offset from the focusing circle. <b style='mso-bidi-font-weight:
1497normal'>Important</b>: this is the most likely reason for peaks displacement
1498errors in laboratory data, not the zero point. The lattice parameter flag is on
1499the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1500mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1501Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab for the <b
1502style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1503mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1504Calibri;mso-bidi-theme-font:minor-latin'>Phase</span></b> <span class=SpellE><b
1505style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1506mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1507Calibri;mso-bidi-theme-font:minor-latin'>fap</span></b></span> and the sample
1508displacement is found on the <b style='mso-bidi-font-weight:normal'><span
1509style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1510mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1511minor-latin'>Sample Parameters</span></b> item under <b style='mso-bidi-font-weight:
1512normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1513minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1514mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1 </span></b>in the <b
1515style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1516mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1517Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. Go to
1518both places and set those flags.</p>
1519
1520<h2>Step 6 2<sup>nd</sup> Rietveld refinement</h2>
1521
1522<p class=MsoNormal>Now do the Rietveld refinement by <b style='mso-bidi-font-weight:
1523normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1524minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1525mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu on <b
1526style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1527mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1528Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.
1529The plot will be</p>
1530
1531<p class=MsoNormal><!--[if gte vml 1]><v:shapetype id="_x0000_t202"
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1540 mso-wrap-distance-bottom:0;mso-position-horizontal:absolute;
1541 mso-position-horizontal-relative:text;mso-position-vertical:absolute;
1542 mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0;
1543 mso-width-relative:margin;mso-height-relative:margin;v-text-anchor:top'
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1574" stroked="f"/><![endif]--><![if !vml]><span style='mso-ignore:vglayout;
1575position:absolute;z-index:251659264;margin-left:318px;margin-top:115px;
1576width:252px;height:218px'>
1577
1578<table cellpadding=0 cellspacing=0>
1579 <tr>
1580  <td width=252 height=218 bgcolor=white style='vertical-align:top;background:
1581  white'><![endif]><![if !mso]><span style='position:absolute;mso-ignore:vglayout;
1582  z-index:251659264'>
1583  <table cellpadding=0 cellspacing=0 width="100%">
1584   <tr>
1585    <td><![endif]>
1586    <div v:shape="Text_x0020_Box_x0020_2" style='padding:3.6pt 7.2pt 3.6pt 7.2pt'
1587    class=shape>
1588    <p class=MsoNormal><span style='font-size:10.0pt;font-family:"Calibri","sans-serif";
1589    mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;
1590    mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;
1591    mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi;
1592    mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_i1025"
1593     type="#_x0000_t75" style='width:125.25pt;height:145.5pt;visibility:visible;
1594     mso-wrap-style:square'>
1595     <v:imagedata src="Laboratory%20X_files/image006.png" o:title="" croptop="12233f"
1596      cropbottom="8083f" cropleft="21159f" cropright="21533f"/>
1597    </v:shape><![endif]--><![if !vml]><img width=167 height=194
1598    src="Laboratory%20X_files/image007.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
1599    </div>
1600    <![if !mso]></td>
1601   </tr>
1602  </table>
1603  </span><![endif]><![if !mso & !vml]>&nbsp;<![endif]><![if !vml]></td>
1604 </tr>
1605</table>
1606
1607</span><![endif]><span style='font-size:10.0pt;font-family:"Calibri","sans-serif";
1608mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1609minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
1610mso-bidi-theme-font:minor-bidi;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1611 id="Picture_x0020_25" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;
1612 height:450pt;visibility:visible;mso-wrap-style:square'>
1613 <v:imagedata src="Laboratory%20X_files/image008.png" o:title=""/>
1614</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1615src="Laboratory%20X_files/image008.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
1616
1617<p class=MsoNormal><span class=GramE>noticeably</span> improved (<span
1618class=SpellE>Rwp</span> ~17%). Close inspection (see inset) shows that most of
1619the differences are in the widths of the peaks so we should refine crystallite
1620size and <span class=SpellE>mustrain</span> parameters next.</p>
1621
1622<h2>Step 7 3<sup>rd</sup> Rietveld refinement</h2>
1623
1624<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1625style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1626mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1627minor-latin'>Phases/<span class=SpellE>fap</span></span></b> item in the <b
1628style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1629mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1630Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and then
1631select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1632"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1633minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Data</span></b>
1634tab and set the refine flags for both size and <span class=SpellE>mustrain</span>.
1635The window should look like</p>
1636
1637<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1638 id="Picture_x0020_20" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:342.75pt;
1639 height:274.5pt;visibility:visible;mso-wrap-style:square'>
1640 <v:imagedata src="Laboratory%20X_files/image009.png" o:title=""/>
1641</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=366
1642src="Laboratory%20X_files/image009.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
1643
1644<p class=MsoNormal>Now do the refinement; press the <b style='mso-bidi-font-weight:
1645normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1646minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1647mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu item on the <b
1648style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1649mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1650Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.
1651Do not be alarmed about how the <span class=SpellE>Rwp</span> jumps around on
1652the progress bar; that is a consequence of how the <span class=SpellE>Levenberg</span>-Marquardt
1653algorithm does a least squares minimization. The result in the end is
1654noticeably better than before (<span class=SpellE>Rwp</span>=11.4%)</p>
1655
1656<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1657 id="Picture_x0020_26" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
1658 height:450pt;visibility:visible;mso-wrap-style:square'>
1659 <v:imagedata src="Laboratory%20X_files/image010.png" o:title=""/>
1660</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1661src="Laboratory%20X_files/image010.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
1662
1663<h2><span class=GramE>Step 8.</span> 4<sup>th</sup> Rietveld refinement</h2>
1664
1665<p class=MsoNormal>Now we can refine atom parameters. Select <b
1666style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1667mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1668Calibri;mso-bidi-theme-font:minor-latin'>Phases/<span class=SpellE>fap</span> </span></b>and
1669the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1670mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1671Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab; the <b
1672style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1673mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1674Calibri;mso-bidi-theme-font:minor-latin'>Phase data for <span class=SpellE>fap</span></span></b>
1675window will display</p>
1676
1677<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1678 id="Picture_x0020_22" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
1679 height:225pt;visibility:visible;mso-wrap-style:square'>
1680 <v:imagedata src="Laboratory%20X_files/image011.png" o:title=""/>
1681</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1682src="Laboratory%20X_files/image011.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1683
1684<p class=MsoNormal>Double click the <b style='mso-bidi-font-weight:normal'><span
1685style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1686mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1687minor-latin'>refine</span></b> column header; a new window will show <b
1688style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1689mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1690Calibri;mso-bidi-theme-font:minor-latin'>Refinement controls</span></b></p>
1691
1692<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1693 id="Picture_x0020_23" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:259.5pt;
1694 height:252pt;visibility:visible;mso-wrap-style:square'>
1695 <v:imagedata src="Laboratory%20X_files/image012.png" o:title=""/>
1696</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
1697src="Laboratory%20X_files/image012.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
1698
1699<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
1700style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1701mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1702minor-latin'>X - coordinates</span></b> and <b style='mso-bidi-font-weight:
1703normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1704minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1705mso-bidi-theme-font:minor-latin'>U - thermal parameters</span></b> and press <b
1706style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1707mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1708Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. The <b
1709style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1710mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1711Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab will show new <b
1712style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1713mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1714Calibri;mso-bidi-theme-font:minor-latin'>refine</span></b> flags</p>
1715
1716<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1717 id="Picture_x0020_24" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
1718 height:225pt;visibility:visible;mso-wrap-style:square'>
1719 <v:imagedata src="Laboratory%20X_files/image013.png" o:title=""/>
1720</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1721src="Laboratory%20X_files/image013.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
1722
1723<p class=MsoNormal>Now run the refinement; press the <b style='mso-bidi-font-weight:
1724normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1725minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1726mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu item on the <b
1727style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1728mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1729Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.
1730The result is a bit better (<span class=SpellE>Rwp</span>=10.20%) and the plot
1731is pretty much the same as before</p>
1732
1733<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1734 id="_x0000_i1033" type="#_x0000_t75" style='width:525pt;height:450pt;
1735 visibility:visible;mso-wrap-style:square'>
1736 <v:imagedata src="Laboratory%20X_files/image014.png" o:title=""/>
1737</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1738src="Laboratory%20X_files/image014.png" v:shapes="_x0000_i1033"><![endif]></span></p>
1739
1740<p class=MsoNormal><span class=GramE>and</span> the atom parameters are</p>
1741
1742<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1743 id="Picture_x0020_28" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
1744 height:225pt;visibility:visible;mso-wrap-style:square'>
1745 <v:imagedata src="Laboratory%20X_files/image015.png" o:title=""/>
1746</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1747src="Laboratory%20X_files/image015.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
1748
1749<p class=MsoNormal>The refinement is now essentially complete. The file <span
1750class=SpellE>fap.lst</span> has the result of the last cycle of refinement with
1751values and <span class=SpellE>esds</span> for all the parameters</p>
1752
1753<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>Refinement
1754results:<br>
1755---------------------------------------------------------------------------------------------------<br>
1756Number of function calls: 12<span style='mso-spacerun:yes'>  </span>Number of
1757observations:<span style='mso-spacerun:yes'>  </span>5751<span
1758style='mso-spacerun:yes'>  </span>Number of parameters:<span
1759style='mso-spacerun:yes'>  </span>34<br>
1760Refinement time =<span style='mso-spacerun:yes'>   </span>18.062s,<span
1761style='mso-spacerun:yes'>    </span>4.516s/cycle, for 4 cycles<br>
1762<span class=SpellE>wRp</span> =<span style='mso-spacerun:yes'>   </span>10.20%,
1763chi**2 =<span style='mso-spacerun:yes'>      </span>18996.3, reduced chi**2
1764=<span style='mso-spacerun:yes'>   </span>3.32<br>
1765<span class=SpellE>arning</span>: invalid value encountered in divide<br>
1766<br>
1767Phases:<br>
1768Result for phase:<span style='mso-spacerun:yes'>  </span><span class=SpellE>fap</span><br>
1769Reciprocal metric tensor:<br>
1770<span style='mso-spacerun:yes'> </span>names :<span style='mso-spacerun:yes'>  
1771</span><span style='mso-spacerun:yes'>         </span>A11<span
1772style='mso-spacerun:yes'>            </span>A22<span
1773style='mso-spacerun:yes'>            </span>A33<span
1774style='mso-spacerun:yes'>            </span>A12<span
1775style='mso-spacerun:yes'>            </span>A13<span
1776style='mso-spacerun:yes'>            </span>A23<br>
1777<span style='mso-spacerun:yes'> </span>values:<span
1778style='mso-spacerun:yes'>    </span>0.015177579<span
1779style='mso-spacerun:yes'>    </span>0.015177579<span
1780style='mso-spacerun:yes'>    </span>0.021087097<span
1781style='mso-spacerun:yes'>    </span>0.015177579<span
1782style='mso-spacerun:yes'>    </span>0.000000000<span
1783style='mso-spacerun:yes'>    </span>0.000000000<br>
1784<span style='mso-spacerun:yes'> </span><span class=SpellE>esds</span><span
1785style='mso-spacerun:yes'>  </span>:<span style='mso-spacerun:yes'>   
1786</span>0.000000312<span style='mso-spacerun:yes'>                  
1787</span>0.000000250<br>
1788New unit cell:<br>
1789<span style='mso-spacerun:yes'> </span>names :<span
1790style='mso-spacerun:yes'>           </span>a<span
1791style='mso-spacerun:yes'>           </span>b<span
1792style='mso-spacerun:yes'>           </span>c<span
1793style='mso-spacerun:yes'>       </span>alpha<span
1794style='mso-spacerun:yes'>        </span>beta<span
1795style='mso-spacerun:yes'>       </span>gamma<span
1796style='mso-spacerun:yes'>      </span>Volume<br>
1797<span style='mso-spacerun:yes'> </span>values:<span
1798style='mso-spacerun:yes'>    </span>9.372773<span style='mso-spacerun:yes'>   
1799</span>9.372773<span style='mso-spacerun:yes'>    </span>6.886390<span
1800style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>    
1801</span>90.0000<span style='mso-spacerun:yes'>    </span>120.0000<span
1802style='mso-spacerun:yes'>     </span>523.912<br>
1803<span style='mso-spacerun:yes'> </span><span class=SpellE>esds</span><span
1804style='mso-spacerun:yes'>  </span>:<span style='mso-spacerun:yes'>   
1805</span>0.000185<span style='mso-spacerun:yes'>               
1806</span>0.000041<span style='mso-spacerun:yes'>                          </span><span
1807style='mso-spacerun:yes'>                 </span>0.008<br>
1808<br>
1809Atoms:<br>
1810<span style='mso-spacerun:yes'>  </span>name<span
1811style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
1812</span>y<span style='mso-spacerun:yes'>         </span>z<span
1813style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
1814style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><span
1815style='mso-spacerun:yes'>     </span>U11<span style='mso-spacerun:yes'>    
1816</span>U22<span style='mso-spacerun:yes'>     </span>U33<span
1817style='mso-spacerun:yes'>     </span>U12<span style='mso-spacerun:yes'>    
1818</span>U13<span style='mso-spacerun:yes'>     </span>U23<br>
1819---------------------------------------------------------------------------------------------------<br>
1820<span style='mso-spacerun:yes'>   </span>CA1<span style='mso-spacerun:yes'>    
1821</span><span class=SpellE>Ca</span>:<br>
1822values:<span style='mso-spacerun:yes'>   </span>0.33333<span
1823style='mso-spacerun:yes'>   </span>0.66667<span style='mso-spacerun:yes'>  
1824</span>0.00176<span style='mso-spacerun:yes'>   </span>1.000 0.00811<br>
1825sig<span style='mso-spacerun:yes'>   </span>:<span
1826style='mso-spacerun:yes'>                       </span>0.00029<span
1827style='mso-spacerun:yes'>         </span>0.00036<br>
1828<span style='mso-spacerun:yes'>   </span>CA2<span style='mso-spacerun:yes'>    
1829</span><span class=SpellE>Ca</span>:<br>
1830values:<span style='mso-spacerun:yes'>   </span>0.24157<span
1831style='mso-spacerun:yes'>   </span>0.99219<span style='mso-spacerun:yes'>  
1832</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.00723<br>
1833sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1834</span>0.00015<span style='mso-spacerun:yes'>   </span>0.00019<span
1835style='mso-spacerun:yes'>                   </span>0.00028<br>
1836<span style='mso-spacerun:yes'>    </span>P3<span
1837style='mso-spacerun:yes'>      </span>P:<br>
1838values:<span style='mso-spacerun:yes'>   </span>0.39688<span
1839style='mso-spacerun:yes'>   </span>0.36762<span style='mso-spacerun:yes'>  
1840</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.00759<br>
1841sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1842</span>0.00020<span style='mso-spacerun:yes'>   </span>0.00019<span
1843style='mso-spacerun:yes'>                   </span>0.00040<br>
1844<span style='mso-spacerun:yes'>    </span>F4<span
1845style='mso-spacerun:yes'>      </span>F:<br>
1846values:<span style='mso-spacerun:yes'>   </span>0.00000<span
1847style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
1848</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.01668<br>
1849sig<span style='mso-spacerun:yes'>   </span>:<span
1850style='mso-spacerun:yes'>                                       </span>0.00137<br>
1851<span style='mso-spacerun:yes'>    </span>O5<span
1852style='mso-spacerun:yes'>      </span>O:<br>
1853values:<span style='mso-spacerun:yes'>   </span>0.32553<span
1854style='mso-spacerun:yes'>   </span>0.48512<span style='mso-spacerun:yes'>  
1855</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.00811<br>
1856sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1857</span>0.00042<span style='mso-spacerun:yes'>   </span>0.00043<span
1858style='mso-spacerun:yes'>                   </span>0.00104<br>
1859<span style='mso-spacerun:yes'>    </span>O6<span
1860style='mso-spacerun:yes'>      </span>O:<br>
1861values:<span style='mso-spacerun:yes'>   </span>0.58982<span
1862style='mso-spacerun:yes'>   </span>0.46887<span style='mso-spacerun:yes'>  
1863</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.01071<br>
1864sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1865</span>0.00044<span style='mso-spacerun:yes'>   </span>0.00047<span
1866style='mso-spacerun:yes'>                   </span>0.00110<br>
1867<span style='mso-spacerun:yes'>    </span>O7<span
1868style='mso-spacerun:yes'>      </span>O:<br>
1869values:<span style='mso-spacerun:yes'>   </span>0.33994<span
1870style='mso-spacerun:yes'>   </span>0.25894<span style='mso-spacerun:yes'>  
1871</span>0.07098<span style='mso-spacerun:yes'>   </span>1.000 0.01035<br>
1872sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1873</span>0.00035<span style='mso-spacerun:yes'>   </span>0.00034<span
1874style='mso-spacerun:yes'>   </span>0.00034<span
1875style='mso-spacerun:yes'>         </span>0.00077<br>
1876<br>
1877Phase:<span style='mso-spacerun:yes'>  </span><span class=SpellE>fap</span><span
1878style='mso-spacerun:yes'>  </span>in histogram:<span style='mso-spacerun:yes'> 
1879</span>PWDR FAP.XRA: BANK1<br>
1880---------------------------------------------------------------------------------------------------<br>
1881Final refinement RF, RF^2 = 3.27%, 7.65% on 325 reflections<br>
1882<br>
1883Size model:<span style='mso-spacerun:yes'>     </span>isotropic
1884equatorial:<span style='mso-spacerun:yes'>       </span>0.400, sig:<span
1885style='mso-spacerun:yes'>   </span>0.070 LG mix <span class=SpellE>coeff</span>.:<span
1886style='mso-spacerun:yes'>      </span>1.0000<br>
1887<br>
1888<span class=SpellE>Mustrain</span> model: isotropic equatorial:<span
1889style='mso-spacerun:yes'>       </span>966.1, sig:<span
1890style='mso-spacerun:yes'>     </span>25.3 LG mix <span class=SpellE>coeff</span>.:<span
1891style='mso-spacerun:yes'>      </span>1.0000<br>
1892<br>
1893Histogram:<span style='mso-spacerun:yes'>  </span>PWDR FAP.XRA: BANK1<span
1894style='mso-spacerun:yes'>  </span>histogram Id:<span style='mso-spacerun:yes'> 
1895</span>0<br>
1896---------------------------------------------------------------------------------------------------<br>
1897Final refinement <span class=SpellE>wRp</span> = 10.20% on 5751 observations in
1898this histogram<br>
1899Instrument type:<span style='mso-spacerun:yes'>  </span>Bragg-Brentano<br>
1900<br>
1901Sample Parameters:<br>
1902names :<span style='mso-spacerun:yes'>         </span>Scale<span
1903style='mso-spacerun:yes'>         </span>Shift<span style='mso-spacerun:yes'> 
1904</span>Transparency<br>
1905values:<span style='mso-spacerun:yes'>       </span>42.2328<span
1906style='mso-spacerun:yes'>       </span>67.4518<span
1907style='mso-spacerun:yes'>        </span>0.0000<br>
1908sig<span style='mso-spacerun:yes'>   </span>:<span
1909style='mso-spacerun:yes'>        </span>0.1416<span
1910style='mso-spacerun:yes'>        </span>0.3528<br>
1911<br>
1912Background function:<span style='mso-spacerun:yes'>  </span>log interpolate<br>
1913value :<span style='mso-spacerun:yes'>      </span>623.3<span
1914style='mso-spacerun:yes'>     </span>404.2<span style='mso-spacerun:yes'>    
1915</span>262.4<span style='mso-spacerun:yes'>     </span>153.8<span
1916style='mso-spacerun:yes'>     </span>104.4<span style='mso-spacerun:yes'>    
1917</span>71.28<span style='mso-spacerun:yes'>     </span>50.69<span
1918style='mso-spacerun:yes'>     </span>49.62<span style='mso-spacerun:yes'>    
1919</span>61.33<br>
1920sig<span style='mso-spacerun:yes'>   </span>:<span
1921style='mso-spacerun:yes'>      </span>5.265<span style='mso-spacerun:yes'>    
1922</span>3.069<span style='mso-spacerun:yes'>     </span>2.323<span
1923style='mso-spacerun:yes'>     </span>1.753<span style='mso-spacerun:yes'>    
1924</span>1.311<span style='mso-spacerun:yes'>    </span>0.9978<span
1925style='mso-spacerun:yes'>    </span>0.9045<span style='mso-spacerun:yes'>    
1926</span>1.121<span style='mso-spacerun:yes'>     </span>1.425<o:p></o:p></span></p>
1927
1928<h2><span class=GramE>Step 9.</span> Draw the structure</h2>
1929
1930<p class=MsoNormal>What we like to show is the unit cell contents with the PO<sub>4</sub><sup>-3</sup>
1931ions as tetrahedra and the <span class=SpellE>Ca</span> and F atoms as balls.
1932Begin by finding <b style='mso-bidi-font-weight:normal'><span style='font-family:
1933"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1934minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Phases/<span
1935class=SpellE>fap</span></span></b> in <b style='mso-bidi-font-weight:normal'><span
1936style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1937mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1938minor-latin'>GSAS-II data tree</span></b> and selecting the <b
1939style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1940mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1941Calibri;mso-bidi-theme-font:minor-latin'>Drawing Options</span></b> tab. The <b
1942style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1943mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1944Calibri;mso-bidi-theme-font:minor-latin'>Phase data for <span class=SpellE>fap</span></span></b>
1945window shows <b style='mso-bidi-font-weight:normal'><span style='font-family:
1946"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1947minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Drawing
1948controls</span></b></p>
1949
1950<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1951 id="Picture_x0020_27" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:274.5pt;
1952 height:260.25pt;visibility:visible;mso-wrap-style:square'>
1953 <v:imagedata src="Laboratory%20X_files/image016.png" o:title=""/>
1954</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=347
1955src="Laboratory%20X_files/image016.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
1956
1957<p class=MsoNormal>The plot will show a new tab marked <span class=SpellE><b
1958style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1959mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1960Calibri;mso-bidi-theme-font:minor-latin'>fap</span></b></span> showing some
1961balls in various colors.</p>
1962
1963<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1964 id="Picture_x0020_1" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:413.25pt;
1965 height:339pt;visibility:visible;mso-wrap-style:square'>
1966 <v:imagedata src="Laboratory%20X_files/image017.png" o:title=""/>
1967</v:shape><![endif]--><![if !vml]><img border=0 width=551 height=452
1968src="Laboratory%20X_files/image018.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
1969
1970<p class=MsoNormal>Notice the slider controls in <b style='mso-bidi-font-weight:
1971normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1972minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1973mso-bidi-theme-font:minor-latin'>Drawing controls; </span></b>you can change
1974them to change the how the structure is displayed. Set the <b style='mso-bidi-font-weight:
1975normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1976minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1977mso-bidi-theme-font:minor-latin'>Show unit cell?</span></b> <span class=GramE>check</span>
1978box if needed (the drawing will show the unit cell edges) and then press the <b
1979style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1980mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1981Calibri;mso-bidi-theme-font:minor-latin'>Draw atoms</span></b> tab; this will
1982show the list of atoms that are drawn in the picture.</p>
1983
1984<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1985 id="Picture_x0020_29" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:450pt;
1986 height:225pt;visibility:visible;mso-wrap-style:square'>
1987 <v:imagedata src="Laboratory%20X_files/image019.png" o:title=""/>
1988</v:shape><![endif]--><![if !vml]><img border=0 width=600 height=300
1989src="Laboratory%20X_files/image019.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
1990
1991<p class=MsoNormal>This is a copy of what is in the <b style='mso-bidi-font-weight:
1992normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1993minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1994mso-bidi-theme-font:minor-latin'>Atoms</span></b> table; there are columns that
1995allow you to change how the atoms are displayed, their labels and their color
1996all controlled on an atom-by-atom basis. Now if the contents of the <b
1997style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1998mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1999Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> table change (e.g. by
2000refinement) then you must manually update the <b style='mso-bidi-font-weight:
2001normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2002minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2003mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> table by erasing all the
2004<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2005mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2006Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>. They are then
2007automatically refreshed from the <b style='mso-bidi-font-weight:normal'><span
2008style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2009mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2010minor-latin'>Atoms</span></b> table with the new values. Do this by selecting
2011all the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2012mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2013Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>; double click
2014the blank in the upper left corner of the table. All atoms will be highlighted
2015in dark gray. Then press <b style='mso-bidi-font-weight:normal'><span
2016style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2017mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2018minor-latin'>Edit/Delete atoms</span></b> in the <b style='mso-bidi-font-weight:
2019normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2020minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2021mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. All the atoms will
2022vanish and then reappear with updated values. Now we can draw the structure
2023assured that we are using the final result from the refinement. </p>
2024
2025<p class=MsoNormal>To build the structure model we want to show with PO<sub>4</sub>
2026tetrahedra and balls for the F and <span class=SpellE>Ca</span> atoms in a unit
2027cell box (the box should already be visible) do the following steps:</p>
2028
2029<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2030style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2031style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2032all the atoms in the <b style='mso-bidi-font-weight:normal'><span
2033style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2034mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2035minor-latin'>Draw Atoms</span></b> tab by double clicking in upper left corner
2036box of the table. All atoms in the table are then displayed in dark gray and
2037they all are green on the drawing indicating their selection.</p>
2038
2039<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2040style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2041style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2042<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2043mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2044Calibri;mso-bidi-theme-font:minor-latin'>Edit/Fill unit cell</span></b> from
2045the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2046mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2047Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. The
2048drawing will show the unit cell filled with atoms in positions equivalent to
2049the original set and the <b style='mso-bidi-font-weight:normal'><span
2050style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2051mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2052minor-latin'>Draw Atoms</span></b> table will have all of them listed. The <span
2053class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2054"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2055minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Sym</span></b></span><b
2056style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2057mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2058Calibri;mso-bidi-theme-font:minor-latin'> Op</span></b> column in the table
2059shows the symmetry operator number and unit cell translation used to generate
2060that position.</p>
2061
2062<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2063style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2064style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Double
2065click on the column label <b style='mso-bidi-font-weight:normal'><span
2066style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2067mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2068minor-latin'>Type</span></b>. A small dialog window will appear with a list of
2069element types in this structure. Select <b style='mso-bidi-font-weight:normal'><span
2070style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2071mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2072minor-latin'>P</span></b> by checking the box and then press <b
2073style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2074mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2075Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. All the <b
2076style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2077mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2078Calibri;mso-bidi-theme-font:minor-latin'>P</span></b> atoms will be bright
2079green and they will be highlighted in dark gray in the table</p>
2080
2081<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2082style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2083style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2084<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2085mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2086Calibri;mso-bidi-theme-font:minor-latin'>Edit/Fill CN-sphere</span></b> in the <b
2087style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2088mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2089Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. Each <b
2090style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2091mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2092Calibri;mso-bidi-theme-font:minor-latin'>P</span></b> atom will now have its
2093full complement of 4 O atoms.</p>
2094
2095<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2096style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2097style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Repeat
2098step 3 to select all the <b style='mso-bidi-font-weight:normal'><span
2099style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2100mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2101minor-latin'>P</span></b> atoms again.</p>
2102
2103<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2104style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2105style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2106<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2107mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2108Calibri;mso-bidi-theme-font:minor-latin'>Edit/Atom style</span></b> from the <b
2109style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2110mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2111Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. A small
2112dialog bow will appear with a list of possible atom drawing styles. Notice the
2113first one is blank; that will cause the atom to not be drawn. Select <b
2114style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2115mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2116Calibri;mso-bidi-theme-font:minor-latin'>polyhedral</span></b> and press <b
2117style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2118mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2119Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. Each <b
2120style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2121mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2122Calibri;mso-bidi-theme-font:minor-latin'>P</span></b> atom will be drawn as a
2123brass colored polyhedron (with too many faces to be a tetrahedron because a
2124nearby <span class=SpellE>Ca</span> atom was included – this will be fixed in a
2125moment).</p>
2126
2127<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2128style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
2129style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
2130<span class=GramE>do step</span> 3 yet again but this time select the <b
2131style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2132mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2133Calibri;mso-bidi-theme-font:minor-latin'>O</span></b> atoms.</p>
2134
2135<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2136style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span
2137style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2138<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2139mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2140Calibri;mso-bidi-theme-font:minor-latin'>Edit/Atom style</span></b> and pick
2141the blank entry and press <b style='mso-bidi-font-weight:normal'><span
2142style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2143mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2144minor-latin'>OK</span></b>; the O atoms will vanish leaving some odd <span
2145class=SpellE>polyhedra</span> and the <span class=SpellE>Ca</span> and F atoms.</p>
2146
2147<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2148style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span
2149style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2150the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2151mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2152Calibri;mso-bidi-theme-font:minor-latin'>Drawing Options</span></b> tab and
2153change the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2154"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2155minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Bond
2156search factor</span></b> to <b style='mso-bidi-font-weight:normal'><span
2157style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2158mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2159minor-latin'>0.80</span></b> and press <b style='mso-bidi-font-weight:normal'><span
2160style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2161mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2162minor-latin'>Enter</span></b>; the odd <span class=SpellE>polyhedra</span> will
2163immediately change to tetrahedra.</p>
2164
2165<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2166style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span
2167style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>You
2168can adjust the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2169"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2170minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>van
2171der Waals scale</span></b> to make all the balls any size you desire.</p>
2172
2173<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2174style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>11.<span
2175style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>If
2176you don’t like the fact that both <span class=SpellE>Ca</span> and F are in a
2177very similar green, you can change this. Select the <b style='mso-bidi-font-weight:
2178normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2179minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2180mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> tab, then do step 3
2181selecting the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2182style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2183mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2184minor-latin'>Ca</span></b></span> atoms.</p>
2185
2186<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2187style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>12.<span
2188style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>Select
2189<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2190mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2191Calibri;mso-bidi-theme-font:minor-latin'>Edit/Atom color</span></b> in the <b
2192style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2193mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2194Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. A color
2195selection dialog box will appear (NB: this dialog is operating system dependent
2196– we will assume you are using a Windows7 machine). The dialog box looks like
2197(I pressed <b style='mso-bidi-font-weight:normal'><span style='font-family:
2198"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2199minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Define
2200Custom Colors</span></b>)</p>
2201
2202<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2203 id="Picture_x0020_31" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:339.75pt;
2204 height:245.25pt;visibility:visible;mso-wrap-style:square'>
2205 <v:imagedata src="Laboratory%20X_files/image020.png" o:title=""/>
2206</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=327
2207src="Laboratory%20X_files/image020.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2208
2209<p class=MsoNormal style='margin-left:.25in'>The steps for changing a color is
2210to either a) choose your color by finding it in <b style='mso-bidi-font-weight:
2211normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2212minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2213mso-bidi-theme-font:minor-latin'>Basic colors</span></b> and then press <b
2214style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2215mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2216Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b> or b) press <b
2217style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2218mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2219Calibri;mso-bidi-theme-font:minor-latin'>Define Custom Colors</span></b>, move
2220the cross around on the spectrum display, set the vertical slider for the
2221luminosity (<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2222style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2223mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2224minor-latin'>ColorSolid</span></b></span> will show the result), and then press
2225<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2226mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2227Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. The drawing will now
2228show that color for the atoms and the color will appear in the <b
2229style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2230mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2231Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> table. If you
2232don’t like your colors select <b style='mso-bidi-font-weight:normal'><span
2233style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2234mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2235minor-latin'>Edit/Reset atom colors</span></b> to put them back to their
2236default colors. In my drawing I’ve made the <span class=SpellE>Ca</span> atoms
2237a medium gray</p>
2238
2239<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2240 id="Picture_x0020_288" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:436.5pt;
2241 height:372pt;visibility:visible;mso-wrap-style:square'>
2242 <v:imagedata src="Laboratory%20X_files/image021.png" o:title=""/>
2243</v:shape><![endif]--><![if !vml]><img border=0 width=582 height=496
2244src="Laboratory%20X_files/image022.png" v:shapes="Picture_x0020_288"><![endif]></span></p>
2245
2246<h2><span class=GramE>Step 10.</span> Calculate bond distances and angles</h2>
2247
2248<p class=MsoNormal>GSAS-II will compute all the distances and angles among all
2249the atoms you select in the Atoms table with controls on the range of atom-atom
2250distances to consider either globally or by atom type. </p>
2251
2252<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2253style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2254style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>To
2255start select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2256"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2257minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2258tab in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2259mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2260Calibri;mso-bidi-theme-font:minor-latin'>Phases/<span class=SpellE>fap</span></span></b>.</p>
2261
2262<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2263style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2264style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2265the first <span class=SpellE>Ca</span> atoms by clicking on its row label (<span
2266class=GramE>an</span> “<b style='mso-bidi-font-weight:normal'><span
2267style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2268mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2269minor-latin'>0</span></b>”). Add to the selection the other <span class=SpellE>Ca</span>
2270atom and the P atom in the same way with the Ctrl key down; all will be
2271highlighted in dark gray.</p>
2272
2273<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2274style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2275style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2276<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2277mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2278Calibri;mso-bidi-theme-font:minor-latin'>Compute/Distances Angles</span></b>
2279from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2280mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2281Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> menu. A small dialog
2282box will appear</p>
2283
2284<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2285 id="Picture_x0020_289" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:182.25pt;
2286 height:193.5pt;visibility:visible;mso-wrap-style:square'>
2287 <v:imagedata src="Laboratory%20X_files/image023.png" o:title=""/>
2288</v:shape><![endif]--><![if !vml]><img border=0 width=243 height=258
2289src="Laboratory%20X_files/image023.png" v:shapes="Picture_x0020_289"><![endif]></span></p>
2290
2291<p class=MsoNormal style='margin-left:.25in'>Here you have individual controls
2292on various atom radii to consider for both distance and angle calculations as
2293well as global search factors. Considering our experience with drawing the PO<sub>4</sub>
2294tetrahedra the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2295"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2296minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Bond</span></b>
2297and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2298mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2299Calibri;mso-bidi-theme-font:minor-latin'>Angle search factors</span></b> may be
2300too large for this case. Change both to <b style='mso-bidi-font-weight:normal'><span
2301style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2302mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2303minor-latin'>0.8</span></b> and press <b style='mso-bidi-font-weight:normal'><span
2304style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2305mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2306minor-latin'>OK</span></b>. GSAS-II will then display on the console formatted
2307tables of individual atom distances and angles with <span class=SpellE>esds</span>
2308as appropriate for the two <span class=SpellE>Ca</span> atoms and the P atom.</p>
2309
2310<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<br>
2311<span style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for
2312phase <span class=SpellE>fap</span><br>
2313********************************************************************************<br>
2314<br>
2315<span style='mso-spacerun:yes'> </span>Space Group: P 63/m<br>
2316<span style='mso-spacerun:yes'> </span>The lattice is <span class=SpellE>centrosymmetric</span>
2317primitive hexagonal<br>
2318<span style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<br>
2319<span style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<br>
2320<span style='mso-spacerun:yes'> </span>The inversion center is located at 0,0,0<br>
2321<br>
2322<span style='mso-spacerun:yes'> </span>The equivalent positions are:<br>
2323<span style='mso-spacerun:yes'> </span>( 1)<span style='mso-spacerun:yes'>    
2324</span>X ,<span style='mso-spacerun:yes'>    </span>Y ,<span
2325style='mso-spacerun:yes'>    </span>Z<span
2326style='mso-spacerun:yes'>               </span>( 2)<span
2327style='mso-spacerun:yes'>    </span>X-Y,<span style='mso-spacerun:yes'>   
2328</span>X ,1/2+Z<br>
2329<span style='mso-spacerun:yes'> </span>( 3)<span style='mso-spacerun:yes'>   
2330</span>-Y ,<span style='mso-spacerun:yes'>   </span>X-Y,<span
2331style='mso-spacerun:yes'>    </span>Z<span
2332style='mso-spacerun:yes'>               </span>( 4)<span
2333style='mso-spacerun:yes'>    </span>-X ,<span style='mso-spacerun:yes'>  
2334</span>-Y ,1/2+Z<br>
2335<span style='mso-spacerun:yes'> </span>( 5)<span style='mso-spacerun:yes'>   
2336</span>Y-X,<span style='mso-spacerun:yes'>   </span>-X ,<span
2337style='mso-spacerun:yes'>    </span>Z<span
2338style='mso-spacerun:yes'>               </span>( 6)<span
2339style='mso-spacerun:yes'>     </span>Y ,<span style='mso-spacerun:yes'>  
2340</span>Y-X,1/2+Z<br>
2341<br>
2342<br>
2343<span style='mso-spacerun:yes'> </span>Unit cell: a = 9.37277(18) b = 9.372773
2344c = 6.88639(4) alpha = 90. <span class=GramE>beta</span> = 90. <span
2345class=GramE>gamma</span> = 120. Volume = 523.912(8)<br>
2346<br>
2347<span style='mso-spacerun:yes'> </span>Distances &amp; angles <span
2348class=GramE>for<span style='mso-spacerun:yes'>  </span>CA1</span><span
2349style='mso-spacerun:yes'>  </span>at<span style='mso-spacerun:yes'>     
2350</span>0.333333<span style='mso-spacerun:yes'>    </span>0.666667 0.00176(29)<br>
2351********************************************************************************<br>
2352<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2353</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2354class=GramE>dist.</span><span style='mso-spacerun:yes'>       </span>CA1<span
2355style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
2356style='mso-spacerun:yes'>          </span>O5<span
2357style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
2358style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
2359style='mso-spacerun:yes'>          </span>O6<span
2360style='mso-spacerun:yes'>          </span><span class=SpellE>O6</span><br>
2361<span style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2362</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2363style='mso-spacerun:yes'>  </span>-2)<span style='mso-spacerun:yes'> 
2364</span>3.4674(30)<br>
2365<span style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2366</span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
2367style='mso-spacerun:yes'>  </span>-2)<span style='mso-spacerun:yes'> 
2368</span>3.4190(14)<span style='mso-spacerun:yes'>    </span>180.000<br>
2369<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2370</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2371style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2372</span>2.3872(28)<span style='mso-spacerun:yes'>   </span>135.73(14)<span
2373style='mso-spacerun:yes'>  </span>44.27(14)<br>
2374<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2375</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2376style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'> 
2377</span>2.3872(3)<span style='mso-spacerun:yes'>    </span>135.73(14)<span
2378style='mso-spacerun:yes'>  </span>44.27(14)<span style='mso-spacerun:yes'>  
2379</span>74.38(21)<br>
2380<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2381</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2382style='mso-spacerun:yes'>   </span>5)<span style='mso-spacerun:yes'> 
2383</span>2.3872(3)<span style='mso-spacerun:yes'>    </span>135.73(14)<span
2384style='mso-spacerun:yes'>  </span>44.27(14)<span style='mso-spacerun:yes'>  
2385</span>74.38(21)<span style='mso-spacerun:yes'>   </span>74.38(21)<br>
2386<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2387</span>[ 0 0-1]<span style='mso-spacerun:yes'>  </span>+(<span
2388style='mso-spacerun:yes'>   </span>2)<span style='mso-spacerun:yes'> 
2389</span>2.4603(30)<span style='mso-spacerun:yes'>   </span>45.20(15)<span
2390style='mso-spacerun:yes'>   </span>134.80(15)<span style='mso-spacerun:yes'> 
2391</span>124.33(22)<span style='mso-spacerun:yes'>  </span>154.25(23)<span
2392style='mso-spacerun:yes'>  </span>92.82(17)<br>
2393<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2394</span>[ 1 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
2395style='mso-spacerun:yes'>   </span>4)<span style='mso-spacerun:yes'>  
2396</span>2.460(4)<span style='mso-spacerun:yes'>    </span>45.20(15)<span
2397style='mso-spacerun:yes'>   </span>134.80(15)<span style='mso-spacerun:yes'> 
2398</span>92.81(17)<span style='mso-spacerun:yes'>   </span>124.33(22)<span
2399style='mso-spacerun:yes'>  </span>154.25(23)<span style='mso-spacerun:yes'> 
2400</span>75.83(23)<br>
2401<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2402</span>[ 0 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
2403style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'>  
2404</span>2.460(4)<span style='mso-spacerun:yes'>    </span>45.20(15)<span
2405style='mso-spacerun:yes'>   </span>134.80(15)<span style='mso-spacerun:yes'> 
2406</span>154.25(23)<span style='mso-spacerun:yes'>  </span>92.82(17)<span
2407style='mso-spacerun:yes'>   </span>124.33(22)<span style='mso-spacerun:yes'> 
2408</span>75.83(23)<span style='mso-spacerun:yes'>   </span>75.83(23)<br>
2409<br>
2410<span style='mso-spacerun:yes'> </span>Distances &amp; angles for<span
2411style='mso-spacerun:yes'>  </span>CA2<span style='mso-spacerun:yes'> 
2412</span>at<span style='mso-spacerun:yes'>   </span>0.24157(15) 0.99219(19)<span
2413style='mso-spacerun:yes'>        </span>0.25<br>
2414********************************************************************************<br>
2415<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2416</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2417class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>F4<span
2418style='mso-spacerun:yes'>          </span>O6<span
2419style='mso-spacerun:yes'>          </span>O7<span
2420style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
2421style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><br>
2422<span style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
2423</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2424style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2425</span>2.3016(11)<br>
2426<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2427</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2428style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'>  
2429</span>2.355(4)<span style='mso-spacerun:yes'>    </span>152.08(23)<br>
2430<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2431</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2432style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2433</span>2.5131(29)<span style='mso-spacerun:yes'>   </span>81.13(14)<span
2434style='mso-spacerun:yes'>   </span>74.61(21)<br>
2435<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2436</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2437style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'> 
2438</span>2.3441(29)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
2439style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
2440</span>135.16(23)<br>
2441<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2442</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2443style='mso-spacerun:yes'>  </span>-3)<span style='mso-spacerun:yes'> 
2444</span>2.3441(26)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
2445style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
2446</span>77.52(11)<span style='mso-spacerun:yes'>   </span>141.11(28)<br>
2447<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2448</span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
2449style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
2450</span>2.5131(25)<span style='mso-spacerun:yes'>   </span>81.13(14)<span
2451style='mso-spacerun:yes'>   </span>74.61(21)<span style='mso-spacerun:yes'>  
2452</span>58.75(24)<span style='mso-spacerun:yes'>   </span>77.52(11)<span
2453style='mso-spacerun:yes'>   </span>135.16(23)<br>
2454<br>
2455<span style='mso-spacerun:yes'> </span>Distances &amp; angles for<span
2456style='mso-spacerun:yes'>  </span>P3<span style='mso-spacerun:yes'> 
2457</span>at<span style='mso-spacerun:yes'>   </span>0.39688(20) 0.36762(19)<span
2458style='mso-spacerun:yes'>    </span><span
2459style='mso-spacerun:yes'>    </span>0.25<br>
2460********************************************************************************<br>
2461<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2462</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2463class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>O5<span
2464style='mso-spacerun:yes'>          </span>O6<span
2465style='mso-spacerun:yes'>          </span>O7<br>
2466<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2467</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2468style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'>  
2469</span>1.548(4)<br>
2470<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2471</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2472style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2473</span>1.5668(3)<span style='mso-spacerun:yes'>     </span>110.3(5)<br>
2474<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2475</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2476style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2477</span>1.5161(26)<span style='mso-spacerun:yes'>   </span>110.23(29)<span
2478style='mso-spacerun:yes'>  </span>108.59(29)<br>
2479<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2480</span>[ 0 0 1]<span style='mso-spacerun:yes'>  </span>+(<span
2481style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
2482</span>1.5161(24)<span style='mso-spacerun:yes'>   </span>110.23(29)<span
2483style='mso-spacerun:yes'>  </span>108.59(29)<span style='mso-spacerun:yes'>  
2484</span>108.8(4)<o:p></o:p></span></p>
2485
2486<p class=MsoNormal>There is probably too many bonds shown for the Ca1 atom; you
2487can repeat the calculation with somewhat smaller <span class=SpellE>Ca</span>
2488radii to fix this. Setting the <b style='mso-bidi-font-weight:normal'><span
2489style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2490mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2491minor-latin'>Bond</span></b> and <b style='mso-bidi-font-weight:normal'><span
2492style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2493mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2494minor-latin'>Angle</span></b> <span class=SpellE>Ca</span> radii to 2.1 and
24951.9, respectively, gave</p>
2496
2497<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<br>
2498<span style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for
2499phase <span class=SpellE>fap</span><br>
2500********************************************************************************<br>
2501<br>
2502<span style='mso-spacerun:yes'> </span>Space Group: P 63/m<br>
2503<span style='mso-spacerun:yes'> </span>The lattice is <span class=SpellE>centrosymmetric</span>
2504primitive hexagonal<br>
2505<span style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<br>
2506<span style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<br>
2507<span style='mso-spacerun:yes'> </span>The inversion center is located at 0,0,0<br>
2508<br>
2509<span style='mso-spacerun:yes'> </span>The equivalent positions are:<br>
2510<span style='mso-spacerun:yes'> </span>( 1)<span style='mso-spacerun:yes'>    
2511</span>X ,<span style='mso-spacerun:yes'>    </span>Y ,<span
2512style='mso-spacerun:yes'>    </span>Z<span
2513style='mso-spacerun:yes'>               </span>( 2)<span
2514style='mso-spacerun:yes'>    </span>X-Y,<span style='mso-spacerun:yes'>   
2515</span>X ,1/2+Z<br>
2516<span style='mso-spacerun:yes'> </span>( 3)<span style='mso-spacerun:yes'>   
2517</span>-Y ,<span style='mso-spacerun:yes'>   </span>X-Y,<span
2518style='mso-spacerun:yes'>    </span>Z<span
2519style='mso-spacerun:yes'>               </span>( 4)<span
2520style='mso-spacerun:yes'>    </span>-X ,<span style='mso-spacerun:yes'>  
2521</span>-Y ,1/2+Z<br>
2522<span style='mso-spacerun:yes'> </span>( 5)<span style='mso-spacerun:yes'>   
2523</span>Y-X,<span style='mso-spacerun:yes'>   </span>-X ,<span
2524style='mso-spacerun:yes'>    </span>Z<span
2525style='mso-spacerun:yes'>               </span>( 6)<span
2526style='mso-spacerun:yes'>     </span>Y ,<span style='mso-spacerun:yes'>  
2527</span>Y-X,1/2+Z<br>
2528<br>
2529<br>
2530<span style='mso-spacerun:yes'> </span>Unit cell: a = 9.37277(18) b = 9.372773
2531c = 6.88639(4) alpha = 90. <span class=GramE>beta</span> = 90. <span
2532class=GramE>gamma</span> = 120. Volume = 523.912(8)<br>
2533<br>
2534<span style='mso-spacerun:yes'> </span>Distances &amp; angles <span
2535class=GramE>for<span style='mso-spacerun:yes'>  </span>CA1</span><span
2536style='mso-spacerun:yes'>  </span>at<span style='mso-spacerun:yes'>     
2537</span>0.333333<span style='mso-spacerun:yes'>    </span>0.666667 0.00176(29)<br>
2538********************************************************************************<br>
2539<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2540</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2541class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>O5<span
2542style='mso-spacerun:yes'>    </span><span
2543style='mso-spacerun:yes'>      </span><span class=SpellE>O5</span><span
2544style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
2545style='mso-spacerun:yes'>          </span>O6<span
2546style='mso-spacerun:yes'>          </span><span class=SpellE>O6</span><br>
2547<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2548</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2549style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2550</span>2.3872(28)<br>
2551<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2552</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2553style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'> 
2554</span>2.3872(3)<span style='mso-spacerun:yes'>    </span>74.38(21)<br>
2555<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2556</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2557style='mso-spacerun:yes'>   </span>5)<span style='mso-spacerun:yes'> 
2558</span>2.3872(3)<span style='mso-spacerun:yes'>    </span>74.38(21)<span
2559style='mso-spacerun:yes'>   </span>74.38(21)<br>
2560<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2561</span>[ 0 0-1]<span style='mso-spacerun:yes'>  </span>+(<span
2562style='mso-spacerun:yes'>   </span>2)<span style='mso-spacerun:yes'> 
2563</span>2.4603(30)<span style='mso-spacerun:yes'>   </span>124.33(22)<span
2564style='mso-spacerun:yes'>  </span>154.25(23)<span style='mso-spacerun:yes'> 
2565</span>92.82(17)<br>
2566<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2567</span>[ 1 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
2568style='mso-spacerun:yes'>   </span>4)<span style='mso-spacerun:yes'>  
2569</span>2.460(4)<span style='mso-spacerun:yes'>    </span>92.81(17)<span
2570style='mso-spacerun:yes'>   </span>124.33(22)<span style='mso-spacerun:yes'> 
2571</span>154.25(23)<span style='mso-spacerun:yes'>  </span>75.83(23)<br>
2572<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2573</span>[ 0 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
2574style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'>  
2575</span>2.460(4)<span style='mso-spacerun:yes'>    </span>154.25(23)<span
2576style='mso-spacerun:yes'>  </span>92.82(17)<span style='mso-spacerun:yes'>  
2577</span>124.33(22)<span style='mso-spacerun:yes'>  </span>75.83(23)<span
2578style='mso-spacerun:yes'>   </span>75.83(23)<br>
2579<br>
2580<span style='mso-spacerun:yes'> </span>Distances &amp; angles for<span
2581style='mso-spacerun:yes'>  </span>CA2<span style='mso-spacerun:yes'> 
2582</span>at<span style='mso-spacerun:yes'>   </span>0.24157(15) 0.99219(19)<span
2583style='mso-spacerun:yes'>        </span>0.25<br>
2584********************************************************************************<br>
2585<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2586</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2587class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>F4<span
2588style='mso-spacerun:yes'>          </span>O6<span
2589style='mso-spacerun:yes'>          </span>O7<span
2590style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
2591style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><br>
2592<span style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
2593</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2594style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2595</span>2.3016(11)<br>
2596<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2597</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2598style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'>  
2599</span>2.355(4)<span style='mso-spacerun:yes'>    </span>152.08(23)<br>
2600<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2601</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2602style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2603</span>2.5131(29)<span style='mso-spacerun:yes'>   </span>81.13(14)<span
2604style='mso-spacerun:yes'>   </span>74.61(21)<br>
2605<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2606</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2607style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'> 
2608</span>2.3441(29)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
2609style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
2610</span>135.16(23)<br>
2611<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2612</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2613style='mso-spacerun:yes'>  </span>-3)<span style='mso-spacerun:yes'> 
2614</span>2.3441(26)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
2615style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
2616</span>77.52(11)<span style='mso-spacerun:yes'>   </span>141.11(28)<br>
2617<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2618</span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
2619style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
2620</span>2.5131(25)<span style='mso-spacerun:yes'>   </span>81.13(14)<span
2621style='mso-spacerun:yes'>   </span>74.61(21)<span style='mso-spacerun:yes'>  
2622</span>58.75(24)<span style='mso-spacerun:yes'>   </span>77.52(11)<span
2623style='mso-spacerun:yes'>   </span>135.16(23)<br>
2624<br>
2625<span style='mso-spacerun:yes'> </span>Distances &amp; angles for<span
2626style='mso-spacerun:yes'>  </span>P3<span style='mso-spacerun:yes'> 
2627</span>at<span style='mso-spacerun:yes'>   </span>0.39688(20) 0.36762(19)<span
2628style='mso-spacerun:yes'>        </span>0.25<br>
2629********************************************************************************<br>
2630<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2631</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2632class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>O5<span
2633style='mso-spacerun:yes'>          </span>O6<span
2634style='mso-spacerun:yes'>          </span>O7<br>
2635<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2636</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2637style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'>  
2638</span>1.548(4)<br>
2639<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2640</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2641style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2642</span>1.5668(3)<span style='mso-spacerun:yes'>     </span>110.3(5)<br>
2643<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2644</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2645style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2646</span>1.5161(26)<span style='mso-spacerun:yes'>   </span>110.23(29)<span
2647style='mso-spacerun:yes'>  </span>108.59(29)<br>
2648<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2649</span>[ 0 0 1]<span style='mso-spacerun:yes'>  </span>+(<span
2650style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
2651</span>1.5161(24)<span style='mso-spacerun:yes'>   </span>110.23(29)<span
2652style='mso-spacerun:yes'>  </span>108.59(29)<span style='mso-spacerun:yes'>  
2653</span>108.8(4)<o:p></o:p></span></p>
2654
2655<p class=MsoNormal><span class=GramE>which</span> is probably more reasonable.</p>
2656
2657<p class=MsoNormal>This concludes this tutorial for Rietveld refinement of <span
2658class=SpellE>fluroapatite</span>.</p>
2659
2660<p class=MsoNormal style='margin-left:.25in'><o:p>&nbsp;</o:p></p>
2661
2662<p class=MsoNormal style='margin-left:.25in'><o:p>&nbsp;</o:p></p>
2663
2664</div>
2665
2666</body>
2667
2668</html>
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