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330 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Emphasis"/> |
---|
331 | <w:LsdException Locked="false" Priority="21" SemiHidden="false" |
---|
332 | UnhideWhenUsed="false" QFormat="true" Name="Intense Emphasis"/> |
---|
333 | <w:LsdException Locked="false" Priority="31" SemiHidden="false" |
---|
334 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Reference"/> |
---|
335 | <w:LsdException Locked="false" Priority="32" SemiHidden="false" |
---|
336 | UnhideWhenUsed="false" QFormat="true" Name="Intense Reference"/> |
---|
337 | <w:LsdException Locked="false" Priority="33" SemiHidden="false" |
---|
338 | UnhideWhenUsed="false" QFormat="true" Name="Book Title"/> |
---|
339 | <w:LsdException Locked="false" Priority="37" Name="Bibliography"/> |
---|
340 | <w:LsdException Locked="false" Priority="39" QFormat="true" Name="TOC Heading"/> |
---|
341 | </w:LatentStyles> |
---|
342 | </xml><![endif]--> |
---|
343 | <style> |
---|
344 | <!-- |
---|
345 | /* Font Definitions */ |
---|
346 | @font-face |
---|
347 | {font-family:Calibri; |
---|
348 | panose-1:2 15 5 2 2 2 4 3 2 4; |
---|
349 | mso-font-charset:0; |
---|
350 | mso-generic-font-family:swiss; |
---|
351 | mso-font-pitch:variable; |
---|
352 | mso-font-signature:-536870145 1073786111 1 0 415 0;} |
---|
353 | @font-face |
---|
354 | {font-family:Tahoma; |
---|
355 | panose-1:2 11 6 4 3 5 4 4 2 4; |
---|
356 | mso-font-charset:0; |
---|
357 | mso-generic-font-family:swiss; |
---|
358 | mso-font-pitch:variable; |
---|
359 | mso-font-signature:-520081665 -1073717157 41 0 66047 0;} |
---|
360 | /* Style Definitions */ |
---|
361 | p.MsoNormal, li.MsoNormal, div.MsoNormal |
---|
362 | {mso-style-unhide:no; |
---|
363 | mso-style-qformat:yes; |
---|
364 | mso-style-parent:""; |
---|
365 | margin:0in; |
---|
366 | margin-bottom:.0001pt; |
---|
367 | mso-pagination:widow-orphan; |
---|
368 | font-size:12.0pt; |
---|
369 | font-family:"Times New Roman","serif"; |
---|
370 | mso-fareast-font-family:"Times New Roman"; |
---|
371 | mso-fareast-theme-font:minor-fareast;} |
---|
372 | h1 |
---|
373 | {mso-style-priority:9; |
---|
374 | mso-style-unhide:no; |
---|
375 | mso-style-qformat:yes; |
---|
376 | mso-style-link:"Heading 1 Char"; |
---|
377 | mso-margin-top-alt:auto; |
---|
378 | margin-right:0in; |
---|
379 | mso-margin-bottom-alt:auto; |
---|
380 | margin-left:0in; |
---|
381 | mso-pagination:widow-orphan; |
---|
382 | mso-outline-level:1; |
---|
383 | font-size:24.0pt; |
---|
384 | font-family:"Times New Roman","serif"; |
---|
385 | mso-fareast-font-family:"Times New Roman"; |
---|
386 | mso-fareast-theme-font:minor-fareast; |
---|
387 | font-weight:bold;} |
---|
388 | h2 |
---|
389 | {mso-style-noshow:yes; |
---|
390 | mso-style-priority:9; |
---|
391 | mso-style-qformat:yes; |
---|
392 | mso-style-link:"Heading 2 Char"; |
---|
393 | mso-margin-top-alt:auto; |
---|
394 | margin-right:0in; |
---|
395 | mso-margin-bottom-alt:auto; |
---|
396 | margin-left:0in; |
---|
397 | mso-pagination:widow-orphan; |
---|
398 | mso-outline-level:2; |
---|
399 | font-size:18.0pt; |
---|
400 | font-family:"Times New Roman","serif"; |
---|
401 | mso-fareast-font-family:"Times New Roman"; |
---|
402 | mso-fareast-theme-font:minor-fareast; |
---|
403 | font-weight:bold;} |
---|
404 | h3 |
---|
405 | {mso-style-noshow:yes; |
---|
406 | mso-style-priority:9; |
---|
407 | mso-style-qformat:yes; |
---|
408 | mso-style-link:"Heading 3 Char"; |
---|
409 | mso-margin-top-alt:auto; |
---|
410 | margin-right:0in; |
---|
411 | mso-margin-bottom-alt:auto; |
---|
412 | margin-left:0in; |
---|
413 | mso-pagination:widow-orphan; |
---|
414 | mso-outline-level:3; |
---|
415 | font-size:13.5pt; |
---|
416 | font-family:"Times New Roman","serif"; |
---|
417 | mso-fareast-font-family:"Times New Roman"; |
---|
418 | mso-fareast-theme-font:minor-fareast; |
---|
419 | font-weight:bold;} |
---|
420 | h4 |
---|
421 | {mso-style-noshow:yes; |
---|
422 | mso-style-priority:9; |
---|
423 | mso-style-qformat:yes; |
---|
424 | mso-style-link:"Heading 4 Char"; |
---|
425 | mso-style-next:Normal; |
---|
426 | margin-top:10.0pt; |
---|
427 | margin-right:0in; |
---|
428 | margin-bottom:0in; |
---|
429 | margin-left:0in; |
---|
430 | margin-bottom:.0001pt; |
---|
431 | mso-pagination:widow-orphan lines-together; |
---|
432 | page-break-after:avoid; |
---|
433 | mso-outline-level:4; |
---|
434 | font-size:13.0pt; |
---|
435 | font-family:"Cambria","serif"; |
---|
436 | mso-ascii-font-family:Cambria; |
---|
437 | mso-ascii-theme-font:major-latin; |
---|
438 | mso-fareast-font-family:"Times New Roman"; |
---|
439 | mso-fareast-theme-font:major-fareast; |
---|
440 | mso-hansi-font-family:Cambria; |
---|
441 | mso-hansi-theme-font:major-latin; |
---|
442 | mso-bidi-font-family:"Times New Roman"; |
---|
443 | mso-bidi-theme-font:major-bidi; |
---|
444 | color:#4F81BD; |
---|
445 | mso-themecolor:accent1; |
---|
446 | font-weight:bold; |
---|
447 | font-style:italic;} |
---|
448 | h5 |
---|
449 | {mso-style-noshow:yes; |
---|
450 | mso-style-priority:9; |
---|
451 | mso-style-qformat:yes; |
---|
452 | mso-style-link:"Heading 5 Char"; |
---|
453 | mso-margin-top-alt:auto; |
---|
454 | margin-right:0in; |
---|
455 | mso-margin-bottom-alt:auto; |
---|
456 | margin-left:0in; |
---|
457 | mso-pagination:widow-orphan; |
---|
458 | mso-outline-level:5; |
---|
459 | font-size:12.0pt; |
---|
460 | font-family:"Times New Roman","serif"; |
---|
461 | mso-fareast-font-family:"Times New Roman"; |
---|
462 | mso-fareast-theme-font:minor-fareast; |
---|
463 | color:#4F4FFF; |
---|
464 | font-weight:bold;} |
---|
465 | a:link, span.MsoHyperlink |
---|
466 | {mso-style-noshow:yes; |
---|
467 | mso-style-priority:99; |
---|
468 | color:blue; |
---|
469 | text-decoration:underline; |
---|
470 | text-underline:single;} |
---|
471 | a:visited, span.MsoHyperlinkFollowed |
---|
472 | {mso-style-noshow:yes; |
---|
473 | mso-style-priority:99; |
---|
474 | color:purple; |
---|
475 | text-decoration:underline; |
---|
476 | text-underline:single;} |
---|
477 | p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap |
---|
478 | {mso-style-noshow:yes; |
---|
479 | mso-style-priority:99; |
---|
480 | mso-style-link:"Document Map Char"; |
---|
481 | margin:0in; |
---|
482 | margin-bottom:.0001pt; |
---|
483 | mso-pagination:widow-orphan; |
---|
484 | font-size:8.0pt; |
---|
485 | font-family:"Tahoma","sans-serif"; |
---|
486 | mso-fareast-font-family:"Times New Roman"; |
---|
487 | mso-fareast-theme-font:minor-fareast;} |
---|
488 | p |
---|
489 | {mso-style-noshow:yes; |
---|
490 | mso-style-priority:99; |
---|
491 | mso-margin-top-alt:auto; |
---|
492 | margin-right:0in; |
---|
493 | mso-margin-bottom-alt:auto; |
---|
494 | margin-left:0in; |
---|
495 | mso-pagination:widow-orphan; |
---|
496 | font-size:12.0pt; |
---|
497 | font-family:"Times New Roman","serif"; |
---|
498 | mso-fareast-font-family:"Times New Roman"; |
---|
499 | mso-fareast-theme-font:minor-fareast;} |
---|
500 | pre |
---|
501 | {mso-style-noshow:yes; |
---|
502 | mso-style-priority:99; |
---|
503 | mso-style-link:"HTML Preformatted Char"; |
---|
504 | margin:0in; |
---|
505 | margin-bottom:.0001pt; |
---|
506 | mso-pagination:widow-orphan; |
---|
507 | 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; |
---|
508 | font-size:10.0pt; |
---|
509 | font-family:"Courier New"; |
---|
510 | mso-fareast-font-family:"Times New Roman";} |
---|
511 | p.MsoAcetate, li.MsoAcetate, div.MsoAcetate |
---|
512 | {mso-style-noshow:yes; |
---|
513 | mso-style-priority:99; |
---|
514 | mso-style-link:"Balloon Text Char"; |
---|
515 | margin:0in; |
---|
516 | margin-bottom:.0001pt; |
---|
517 | mso-pagination:widow-orphan; |
---|
518 | font-size:8.0pt; |
---|
519 | font-family:"Tahoma","sans-serif"; |
---|
520 | mso-fareast-font-family:"Times New Roman"; |
---|
521 | mso-fareast-theme-font:minor-fareast;} |
---|
522 | span.MsoPlaceholderText |
---|
523 | {mso-style-noshow:yes; |
---|
524 | mso-style-priority:99; |
---|
525 | mso-style-unhide:no; |
---|
526 | color:gray;} |
---|
527 | p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing |
---|
528 | {mso-style-noshow:yes; |
---|
529 | mso-style-priority:1; |
---|
530 | mso-style-unhide:no; |
---|
531 | mso-style-qformat:yes; |
---|
532 | mso-style-parent:""; |
---|
533 | margin:0in; |
---|
534 | margin-bottom:.0001pt; |
---|
535 | mso-pagination:widow-orphan; |
---|
536 | font-size:12.0pt; |
---|
537 | font-family:"Times New Roman","serif"; |
---|
538 | mso-fareast-font-family:"Times New Roman"; |
---|
539 | mso-fareast-theme-font:minor-fareast;} |
---|
540 | p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph |
---|
541 | {mso-style-noshow:yes; |
---|
542 | mso-style-priority:34; |
---|
543 | mso-style-unhide:no; |
---|
544 | mso-style-qformat:yes; |
---|
545 | margin-top:0in; |
---|
546 | margin-right:0in; |
---|
547 | margin-bottom:0in; |
---|
548 | margin-left:.5in; |
---|
549 | margin-bottom:.0001pt; |
---|
550 | mso-add-space:auto; |
---|
551 | mso-pagination:widow-orphan; |
---|
552 | font-size:12.0pt; |
---|
553 | font-family:"Times New Roman","serif"; |
---|
554 | mso-fareast-font-family:"Times New Roman"; |
---|
555 | mso-fareast-theme-font:minor-fareast;} |
---|
556 | p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst |
---|
557 | {mso-style-noshow:yes; |
---|
558 | mso-style-priority:34; |
---|
559 | mso-style-unhide:no; |
---|
560 | mso-style-qformat:yes; |
---|
561 | mso-style-type:export-only; |
---|
562 | margin-top:0in; |
---|
563 | margin-right:0in; |
---|
564 | margin-bottom:0in; |
---|
565 | margin-left:.5in; |
---|
566 | margin-bottom:.0001pt; |
---|
567 | mso-add-space:auto; |
---|
568 | mso-pagination:widow-orphan; |
---|
569 | font-size:12.0pt; |
---|
570 | font-family:"Times New Roman","serif"; |
---|
571 | mso-fareast-font-family:"Times New Roman"; |
---|
572 | mso-fareast-theme-font:minor-fareast;} |
---|
573 | p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle |
---|
574 | {mso-style-noshow:yes; |
---|
575 | mso-style-priority:34; |
---|
576 | mso-style-unhide:no; |
---|
577 | mso-style-qformat:yes; |
---|
578 | mso-style-type:export-only; |
---|
579 | margin-top:0in; |
---|
580 | margin-right:0in; |
---|
581 | margin-bottom:0in; |
---|
582 | margin-left:.5in; |
---|
583 | margin-bottom:.0001pt; |
---|
584 | mso-add-space:auto; |
---|
585 | mso-pagination:widow-orphan; |
---|
586 | font-size:12.0pt; |
---|
587 | font-family:"Times New Roman","serif"; |
---|
588 | mso-fareast-font-family:"Times New Roman"; |
---|
589 | mso-fareast-theme-font:minor-fareast;} |
---|
590 | p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast |
---|
591 | {mso-style-noshow:yes; |
---|
592 | mso-style-priority:34; |
---|
593 | mso-style-unhide:no; |
---|
594 | mso-style-qformat:yes; |
---|
595 | mso-style-type:export-only; |
---|
596 | margin-top:0in; |
---|
597 | margin-right:0in; |
---|
598 | margin-bottom:0in; |
---|
599 | margin-left:.5in; |
---|
600 | margin-bottom:.0001pt; |
---|
601 | mso-add-space:auto; |
---|
602 | mso-pagination:widow-orphan; |
---|
603 | font-size:12.0pt; |
---|
604 | font-family:"Times New Roman","serif"; |
---|
605 | mso-fareast-font-family:"Times New Roman"; |
---|
606 | mso-fareast-theme-font:minor-fareast;} |
---|
607 | span.MsoIntenseReference |
---|
608 | {mso-style-priority:32; |
---|
609 | mso-style-unhide:no; |
---|
610 | mso-style-qformat:yes; |
---|
611 | font-variant:small-caps; |
---|
612 | color:#C0504D; |
---|
613 | mso-themecolor:accent2; |
---|
614 | letter-spacing:.25pt; |
---|
615 | font-weight:bold; |
---|
616 | text-decoration:underline; |
---|
617 | text-underline:single;} |
---|
618 | span.Heading1Char |
---|
619 | {mso-style-name:"Heading 1 Char"; |
---|
620 | mso-style-priority:9; |
---|
621 | mso-style-unhide:no; |
---|
622 | mso-style-locked:yes; |
---|
623 | mso-style-link:"Heading 1"; |
---|
624 | mso-ansi-font-size:24.0pt; |
---|
625 | mso-bidi-font-size:24.0pt; |
---|
626 | font-family:"Times New Roman","serif"; |
---|
627 | mso-ascii-font-family:"Times New Roman"; |
---|
628 | mso-fareast-font-family:"Times New Roman"; |
---|
629 | mso-fareast-theme-font:minor-fareast; |
---|
630 | mso-hansi-font-family:"Times New Roman"; |
---|
631 | mso-bidi-font-family:"Times New Roman"; |
---|
632 | mso-font-kerning:18.0pt; |
---|
633 | font-weight:bold;} |
---|
634 | span.Heading2Char |
---|
635 | {mso-style-name:"Heading 2 Char"; |
---|
636 | mso-style-noshow:yes; |
---|
637 | mso-style-priority:9; |
---|
638 | mso-style-unhide:no; |
---|
639 | mso-style-locked:yes; |
---|
640 | mso-style-link:"Heading 2"; |
---|
641 | mso-ansi-font-size:18.0pt; |
---|
642 | mso-bidi-font-size:18.0pt; |
---|
643 | font-family:"Times New Roman","serif"; |
---|
644 | mso-ascii-font-family:"Times New Roman"; |
---|
645 | mso-fareast-font-family:"Times New Roman"; |
---|
646 | mso-fareast-theme-font:minor-fareast; |
---|
647 | mso-hansi-font-family:"Times New Roman"; |
---|
648 | mso-bidi-font-family:"Times New Roman"; |
---|
649 | font-weight:bold;} |
---|
650 | span.Heading3Char |
---|
651 | {mso-style-name:"Heading 3 Char"; |
---|
652 | mso-style-noshow:yes; |
---|
653 | mso-style-priority:9; |
---|
654 | mso-style-unhide:no; |
---|
655 | mso-style-locked:yes; |
---|
656 | mso-style-link:"Heading 3"; |
---|
657 | mso-ansi-font-size:13.5pt; |
---|
658 | mso-bidi-font-size:13.5pt; |
---|
659 | font-family:"Times New Roman","serif"; |
---|
660 | mso-ascii-font-family:"Times New Roman"; |
---|
661 | mso-fareast-font-family:"Times New Roman"; |
---|
662 | mso-fareast-theme-font:minor-fareast; |
---|
663 | mso-hansi-font-family:"Times New Roman"; |
---|
664 | mso-bidi-font-family:"Times New Roman"; |
---|
665 | font-weight:bold;} |
---|
666 | span.Heading4Char |
---|
667 | {mso-style-name:"Heading 4 Char"; |
---|
668 | mso-style-noshow:yes; |
---|
669 | mso-style-priority:9; |
---|
670 | mso-style-unhide:no; |
---|
671 | mso-style-locked:yes; |
---|
672 | mso-style-link:"Heading 4"; |
---|
673 | mso-ansi-font-size:13.0pt; |
---|
674 | mso-bidi-font-size:13.0pt; |
---|
675 | font-family:"Cambria","serif"; |
---|
676 | mso-ascii-font-family:Cambria; |
---|
677 | mso-ascii-theme-font:major-latin; |
---|
678 | mso-fareast-font-family:"Times New Roman"; |
---|
679 | mso-fareast-theme-font:major-fareast; |
---|
680 | mso-hansi-font-family:Cambria; |
---|
681 | mso-hansi-theme-font:major-latin; |
---|
682 | mso-bidi-font-family:"Times New Roman"; |
---|
683 | mso-bidi-theme-font:major-bidi; |
---|
684 | color:#4F81BD; |
---|
685 | mso-themecolor:accent1; |
---|
686 | font-weight:bold; |
---|
687 | font-style:italic;} |
---|
688 | span.Heading5Char |
---|
689 | {mso-style-name:"Heading 5 Char"; |
---|
690 | mso-style-noshow:yes; |
---|
691 | mso-style-priority:9; |
---|
692 | mso-style-unhide:no; |
---|
693 | mso-style-locked:yes; |
---|
694 | mso-style-link:"Heading 5"; |
---|
695 | mso-ansi-font-size:12.0pt; |
---|
696 | mso-bidi-font-size:12.0pt; |
---|
697 | font-family:"Times New Roman","serif"; |
---|
698 | mso-ascii-font-family:"Times New Roman"; |
---|
699 | mso-fareast-font-family:"Times New Roman"; |
---|
700 | mso-fareast-theme-font:minor-fareast; |
---|
701 | mso-hansi-font-family:"Times New Roman"; |
---|
702 | mso-bidi-font-family:"Times New Roman"; |
---|
703 | color:#4F4FFF; |
---|
704 | font-weight:bold;} |
---|
705 | span.HTMLPreformattedChar |
---|
706 | {mso-style-name:"HTML Preformatted Char"; |
---|
707 | mso-style-noshow:yes; |
---|
708 | mso-style-priority:99; |
---|
709 | mso-style-unhide:no; |
---|
710 | mso-style-locked:yes; |
---|
711 | mso-style-link:"HTML Preformatted"; |
---|
712 | mso-ansi-font-size:10.0pt; |
---|
713 | mso-bidi-font-size:10.0pt; |
---|
714 | font-family:"Courier New"; |
---|
715 | mso-ascii-font-family:"Courier New"; |
---|
716 | mso-fareast-font-family:"Times New Roman"; |
---|
717 | mso-hansi-font-family:"Courier New"; |
---|
718 | mso-bidi-font-family:"Courier New";} |
---|
719 | span.DocumentMapChar |
---|
720 | {mso-style-name:"Document Map Char"; |
---|
721 | mso-style-noshow:yes; |
---|
722 | mso-style-priority:99; |
---|
723 | mso-style-unhide:no; |
---|
724 | mso-style-locked:yes; |
---|
725 | mso-style-link:"Document Map"; |
---|
726 | mso-ansi-font-size:8.0pt; |
---|
727 | mso-bidi-font-size:8.0pt; |
---|
728 | font-family:"Tahoma","sans-serif"; |
---|
729 | mso-ascii-font-family:Tahoma; |
---|
730 | mso-fareast-font-family:"Times New Roman"; |
---|
731 | mso-fareast-theme-font:minor-fareast; |
---|
732 | mso-hansi-font-family:Tahoma; |
---|
733 | mso-bidi-font-family:Tahoma;} |
---|
734 | span.BalloonTextChar |
---|
735 | {mso-style-name:"Balloon Text Char"; |
---|
736 | mso-style-noshow:yes; |
---|
737 | mso-style-priority:99; |
---|
738 | mso-style-unhide:no; |
---|
739 | mso-style-locked:yes; |
---|
740 | mso-style-link:"Balloon Text"; |
---|
741 | mso-ansi-font-size:8.0pt; |
---|
742 | mso-bidi-font-size:8.0pt; |
---|
743 | font-family:"Tahoma","sans-serif"; |
---|
744 | mso-ascii-font-family:Tahoma; |
---|
745 | mso-fareast-font-family:"Times New Roman"; |
---|
746 | mso-fareast-theme-font:minor-fareast; |
---|
747 | mso-hansi-font-family:Tahoma; |
---|
748 | mso-bidi-font-family:Tahoma;} |
---|
749 | span.SpellE |
---|
750 | {mso-style-name:""; |
---|
751 | mso-spl-e:yes;} |
---|
752 | span.GramE |
---|
753 | {mso-style-name:""; |
---|
754 | mso-gram-e:yes;} |
---|
755 | .MsoChpDefault |
---|
756 | {mso-style-type:export-only; |
---|
757 | mso-default-props:yes; |
---|
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973 | |
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974 | <div class=WordSection1> |
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975 | |
---|
976 | <h1><a name="_Toc504374004">Neutron CW Powder Data - Yttrium Iron/</a><span |
---|
977 | class=SpellE><span style='mso-bookmark:_Toc504374004'>Aluminium</span></span><span |
---|
978 | style='mso-bookmark:_Toc504374004'> Garnet</span></h1> |
---|
979 | |
---|
980 | <p class=MsoNormal>In this tutorial you will refine the structure of yttrium |
---|
981 | iron/aluminum garnet using constant wavelength neutron data. The structure is |
---|
982 | cubic with four different atomic sites two of which are occupied by both iron |
---|
983 | and aluminum. The data was taken on the D1a powder diffractometer at the ILL, |
---|
984 | Grenoble, France using 1.909Å wavelength neutrons.</p> |
---|
985 | |
---|
986 | <p class=MsoNormal>If you have not done so already, <a |
---|
987 | href="Starting%20GSAS.htm">start GSAS-II</a>.</p> |
---|
988 | |
---|
989 | <h2>Step 1: read in the data file</h2> |
---|
990 | |
---|
991 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span |
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992 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
---|
993 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use |
---|
994 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
995 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
996 | Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS file</span></b> |
---|
997 | menu item to read the data file into GSAS-II. This read option is set to read |
---|
998 | any of the powder data formats (except neutron TOF time map files) defined for |
---|
999 | GSAS (angles in <span class=SpellE>centidegrees</span>). Other submenu items |
---|
1000 | will read the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
---|
1001 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1002 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1003 | minor-latin'>cif</span></b></span> format or the <span class=SpellE><b |
---|
1004 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1005 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1006 | Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles |
---|
1007 | in degrees) used by <span class=SpellE>Topas</span>, etc.<span |
---|
1008 | style='mso-spacerun:yes'> </span>Change the file directory to <b |
---|
1009 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1010 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1011 | Calibri;mso-bidi-theme-font:minor-latin'>Exercises/garnet</span></b><span |
---|
1012 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1013 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1014 | minor-latin'> to find the file; you will need to change the file type to <b |
---|
1015 | style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired |
---|
1016 | file.</span></p> |
---|
1017 | |
---|
1018 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span |
---|
1019 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
---|
1020 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
---|
1021 | the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
---|
1022 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1023 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1024 | minor-latin'>garnet.raw</span></b></span><span style='font-family:"Calibri","sans-serif"; |
---|
1025 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1026 | Calibri;mso-bidi-theme-font:minor-latin'> data</span> file in the first dialog |
---|
1027 | and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1028 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1029 | Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a |
---|
1030 | Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span |
---|
1031 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1032 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1033 | minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span |
---|
1034 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1035 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1036 | minor-latin'> this the file you want?</span></b> Press <span class=GramE><b |
---|
1037 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1038 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1039 | Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to |
---|
1040 | proceed.</p> |
---|
1041 | |
---|
1042 | <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span |
---|
1043 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
---|
1044 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
---|
1045 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1046 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1047 | Calibri;mso-bidi-theme-font:minor-latin'>inst_d1a.prm</span></b> instrument |
---|
1048 | parameter file in the second dialog and press <b style='mso-bidi-font-weight: |
---|
1049 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
---|
1050 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
---|
1051 | mso-bidi-theme-font:minor-latin'>Open</span></b>.</p> |
---|
1052 | |
---|
1053 | <p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span |
---|
1054 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1055 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1056 | minor-latin'>GSAS-II data tree</span></b> window will have several entries and |
---|
1057 | the plot window will show the powder pattern</p> |
---|
1058 | |
---|
1059 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype |
---|
1060 | id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t" |
---|
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---|
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---|
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---|
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---|
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---|
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---|
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---|
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---|
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---|
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---|
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---|
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---|
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---|
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1076 | </v:formulas> |
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---|
1080 | height:450pt;visibility:visible;mso-wrap-style:square'> |
---|
1081 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image001.png" o:title=""/> |
---|
1082 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
---|
1083 | src="Neutron%20CW%20Powder%20Data_files/image001.png" v:shapes="_x0000_i1045"><![endif]></span></p> |
---|
1084 | |
---|
1085 | <h2>Step 2: Create the phase</h2> |
---|
1086 | |
---|
1087 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
---|
1088 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
---|
1089 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use |
---|
1090 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1091 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1092 | Calibri;mso-bidi-theme-font:minor-latin'>Data/Add phase</span></b> menu item to |
---|
1093 | begin creation of the new phase for this garnet; enter a phase name in the |
---|
1094 | dialog box, we assume <b style='mso-bidi-font-weight:normal'><span |
---|
1095 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1096 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1097 | minor-latin'>garnet</span></b>.</p> |
---|
1098 | |
---|
1099 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
---|
1100 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
---|
1101 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>At |
---|
1102 | the bottom of the <b style='mso-bidi-font-weight:normal'><span |
---|
1103 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1104 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1105 | minor-latin'>GSAS-II tree</span></b> find <b style='mso-bidi-font-weight:normal'><span |
---|
1106 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1107 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1108 | minor-latin'>Phases</span></b> & click the <b style='mso-bidi-font-weight: |
---|
1109 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
---|
1110 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
---|
1111 | mso-bidi-theme-font:minor-latin'>+</span></b> box to expand it. Then click on <b |
---|
1112 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1113 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1114 | Calibri;mso-bidi-theme-font:minor-latin'>garnet</span></b> to select it; the <b |
---|
1115 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1116 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1117 | Calibri;mso-bidi-theme-font:minor-latin'>Phase data for garnet</span></b> |
---|
1118 | window will appear and the <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1119 | id="_x0000_i1044" type="#_x0000_t75" style='width:622.5pt;height:323.25pt; |
---|
1120 | visibility:visible;mso-wrap-style:square'> |
---|
1121 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image002.png" o:title=""/> |
---|
1122 | </v:shape><![endif]--><![if !vml]><img border=0 width=830 height=431 |
---|
1123 | src="Neutron%20CW%20Powder%20Data_files/image002.png" v:shapes="_x0000_i1044"><![endif]></span><b |
---|
1124 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1125 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1126 | Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab is visible.</p> |
---|
1127 | |
---|
1128 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
---|
1129 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
---|
1130 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>The |
---|
1131 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1132 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1133 | Calibri;mso-bidi-theme-font:minor-latin'>Phase type</span></b> is correctly set |
---|
1134 | to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1135 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1136 | Calibri;mso-bidi-theme-font:minor-latin'>nuclear</span></b>; other options |
---|
1137 | will become valid in the future. Enter the space group <b style='mso-bidi-font-weight: |
---|
1138 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
---|
1139 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
---|
1140 | mso-bidi-theme-font:minor-latin'>I a 3 d</span></b> (spaces between axial |
---|
1141 | fields are required in GSAS-II) and press <b style='mso-bidi-font-weight:normal'><span |
---|
1142 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1143 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1144 | minor-latin'>Enter</span></b>, the space group information window will appear</p> |
---|
1145 | |
---|
1146 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1147 | id="Picture_x0020_3" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:333.75pt; |
---|
1148 | height:355.5pt;visibility:visible;mso-wrap-style:square'> |
---|
1149 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image003.png" o:title=""/> |
---|
1150 | </v:shape><![endif]--><![if !vml]><img border=0 width=445 height=474 |
---|
1151 | src="Neutron%20CW%20Powder%20Data_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p> |
---|
1152 | |
---|
1153 | <p class=MsoListParagraphCxSpMiddle>Press <b style='mso-bidi-font-weight:normal'><span |
---|
1154 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1155 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1156 | minor-latin'>OK</span></b> to exit. The <b style='mso-bidi-font-weight:normal'><span |
---|
1157 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1158 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1159 | minor-latin'>General</span></b> tab display will change (principally changes in |
---|
1160 | lattice parameter display).</p> |
---|
1161 | |
---|
1162 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
---|
1163 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span |
---|
1164 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Enter |
---|
1165 | the lattice parameter for garnet (a=<b style='mso-bidi-font-weight:normal'><span |
---|
1166 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1167 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1168 | minor-latin'>12.19</span></b>) in the appropriate field and press <b |
---|
1169 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1170 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1171 | Calibri;mso-bidi-theme-font:minor-latin'>Enter</span></b>. The display will |
---|
1172 | change again to show the cell volume.</p> |
---|
1173 | |
---|
1174 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
---|
1175 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span |
---|
1176 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Click |
---|
1177 | on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1178 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1179 | Calibri;mso-bidi-theme-font:minor-latin'>Data</span></b> tab in the <b |
---|
1180 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1181 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1182 | Calibri;mso-bidi-theme-font:minor-latin'>Phase data for garnet </span></b>window |
---|
1183 | and select <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1184 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1185 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add |
---|
1186 | powder histograms</span></b> in the menu for this window. A <b |
---|
1187 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1188 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1189 | Calibri;mso-bidi-theme-font:minor-latin'>Use data</span></b> window will appear |
---|
1190 | with only one choice <b style='mso-bidi-font-weight:normal'><span |
---|
1191 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1192 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1193 | minor-latin'>PWDR <span class=SpellE>garnet.raw</span>: BANK 1</span></b>. |
---|
1194 | Select it and press <b style='mso-bidi-font-weight:normal'><span |
---|
1195 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1196 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1197 | minor-latin'>OK</span></b>. The <b style='mso-bidi-font-weight:normal'><span |
---|
1198 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1199 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1200 | minor-latin'>Data</span></b> tab will change; press the <b style='mso-bidi-font-weight: |
---|
1201 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
---|
1202 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
---|
1203 | mso-bidi-theme-font:minor-latin'>Show PWDR <span class=SpellE>garnet.raw</span>: |
---|
1204 | BANK 1</span></b> check box; the window will change again</p> |
---|
1205 | |
---|
1206 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1207 | id="Picture_x0020_24" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:480pt; |
---|
1208 | height:370.5pt;visibility:visible;mso-wrap-style:square'> |
---|
1209 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image004.png" o:title=""/> |
---|
1210 | </v:shape><![endif]--><![if !vml]><img border=0 width=640 height=494 |
---|
1211 | src="Neutron%20CW%20Powder%20Data_files/image004.png" v:shapes="Picture_x0020_24"><![endif]></span></p> |
---|
1212 | |
---|
1213 | <p class=MsoListParagraphCxSpLast>Ive pulled down the bottom of the window to |
---|
1214 | show the whole thing. This window is the home of parameters that are both phase |
---|
1215 | and data set dependent. These include phase fraction, crystallite size, <span |
---|
1216 | class=SpellE>mustrain</span> & preferred orientation. None of these are |
---|
1217 | needed for this refinement so you can unclick the <b style='mso-bidi-font-weight: |
---|
1218 | normal'>Show</b> check box.</p> |
---|
1219 | |
---|
1220 | <h2><span class=GramE>Step 3.</span> Insert the atoms</h2> |
---|
1221 | |
---|
1222 | <p class=MsoNormal>Click on the <b style='mso-bidi-font-weight:normal'><span |
---|
1223 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1224 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1225 | minor-latin'>Atoms</span></b> tab; this is where you will insert the atoms for |
---|
1226 | the garnet structure. The 6 sets of atom coordinates are:</p> |
---|
1227 | |
---|
1228 | <table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0 |
---|
1229 | style='margin-left:30.2pt;border-collapse:collapse;border:none;mso-border-alt: |
---|
1230 | solid windowtext .5pt;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'> |
---|
1231 | <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes'> |
---|
1232 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
---|
1233 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1234 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
---|
1235 | mso-add-space:auto;text-align:center'>TYPE</p> |
---|
1236 | </td> |
---|
1237 | <td width=120 valign=top style='width:1.25in;border:solid windowtext 1.0pt; |
---|
1238 | border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt: |
---|
1239 | solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1240 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1241 | mso-add-space:auto;text-align:center'>X</p> |
---|
1242 | </td> |
---|
1243 | <td width=126 valign=top style='width:94.5pt;border:solid windowtext 1.0pt; |
---|
1244 | border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt: |
---|
1245 | solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1246 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1247 | mso-add-space:auto;text-align:center'>Y</p> |
---|
1248 | </td> |
---|
1249 | <td width=114 valign=top style='width:85.5pt;border:solid windowtext 1.0pt; |
---|
1250 | border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt: |
---|
1251 | solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1252 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
---|
1253 | mso-add-space:auto;text-align:center'>Z</p> |
---|
1254 | </td> |
---|
1255 | </tr> |
---|
1256 | <tr style='mso-yfti-irow:1'> |
---|
1257 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
---|
1258 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
---|
1259 | padding:0in 5.4pt 0in 5.4pt'> |
---|
1260 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
---|
1261 | mso-add-space:auto;text-align:center'>Y</p> |
---|
1262 | </td> |
---|
1263 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
---|
1264 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1265 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1266 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1267 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1268 | mso-add-space:auto;text-align:center'>0.12500</p> |
---|
1269 | </td> |
---|
1270 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
---|
1271 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1272 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1273 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1274 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1275 | mso-add-space:auto;text-align:center'>0. 00000</p> |
---|
1276 | </td> |
---|
1277 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
---|
1278 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1279 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1280 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1281 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
---|
1282 | mso-add-space:auto;text-align:center'>0. 25000</p> |
---|
1283 | </td> |
---|
1284 | </tr> |
---|
1285 | <tr style='mso-yfti-irow:2'> |
---|
1286 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
---|
1287 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
---|
1288 | padding:0in 5.4pt 0in 5.4pt'> |
---|
1289 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
---|
1290 | mso-add-space:auto;text-align:center'>FE</p> |
---|
1291 | </td> |
---|
1292 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
---|
1293 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1294 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1295 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1296 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1297 | mso-add-space:auto;text-align:center'>0.00000</p> |
---|
1298 | </td> |
---|
1299 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
---|
1300 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1301 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1302 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1303 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1304 | mso-add-space:auto;text-align:center'>0.00000</p> |
---|
1305 | </td> |
---|
1306 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
---|
1307 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1308 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1309 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1310 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
---|
1311 | mso-add-space:auto;text-align:center'>0.00000</p> |
---|
1312 | </td> |
---|
1313 | </tr> |
---|
1314 | <tr style='mso-yfti-irow:3'> |
---|
1315 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
---|
1316 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
---|
1317 | padding:0in 5.4pt 0in 5.4pt'> |
---|
1318 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
---|
1319 | mso-add-space:auto;text-align:center'>AL</p> |
---|
1320 | </td> |
---|
1321 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
---|
1322 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1323 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1324 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1325 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1326 | mso-add-space:auto;text-align:center'>0.00000</p> |
---|
1327 | </td> |
---|
1328 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
---|
1329 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1330 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1331 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1332 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1333 | mso-add-space:auto;text-align:center'>0.00000</p> |
---|
1334 | </td> |
---|
1335 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
---|
1336 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1337 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1338 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1339 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
---|
1340 | mso-add-space:auto;text-align:center'>0.00000</p> |
---|
1341 | </td> |
---|
1342 | </tr> |
---|
1343 | <tr style='mso-yfti-irow:4'> |
---|
1344 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
---|
1345 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
---|
1346 | padding:0in 5.4pt 0in 5.4pt'> |
---|
1347 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
---|
1348 | mso-add-space:auto;text-align:center'>AL</p> |
---|
1349 | </td> |
---|
1350 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
---|
1351 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1352 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1353 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1354 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1355 | mso-add-space:auto;text-align:center'>0.37500</p> |
---|
1356 | </td> |
---|
1357 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
---|
1358 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1359 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1360 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1361 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1362 | mso-add-space:auto;text-align:center'>0.00000</p> |
---|
1363 | </td> |
---|
1364 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
---|
1365 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1366 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1367 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1368 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
---|
1369 | mso-add-space:auto;text-align:center'>0.25000</p> |
---|
1370 | </td> |
---|
1371 | </tr> |
---|
1372 | <tr style='mso-yfti-irow:5'> |
---|
1373 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
---|
1374 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
---|
1375 | padding:0in 5.4pt 0in 5.4pt'> |
---|
1376 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
---|
1377 | mso-add-space:auto;text-align:center'>FE</p> |
---|
1378 | </td> |
---|
1379 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
---|
1380 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1381 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1382 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1383 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1384 | mso-add-space:auto;text-align:center'>0.37500</p> |
---|
1385 | </td> |
---|
1386 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
---|
1387 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1388 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1389 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1390 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1391 | mso-add-space:auto;text-align:center'>0.00000</p> |
---|
1392 | </td> |
---|
1393 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
---|
1394 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1395 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1396 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1397 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
---|
1398 | mso-add-space:auto;text-align:center'>0.25000</p> |
---|
1399 | </td> |
---|
1400 | </tr> |
---|
1401 | <tr style='mso-yfti-irow:6;mso-yfti-lastrow:yes'> |
---|
1402 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
---|
1403 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
---|
1404 | padding:0in 5.4pt 0in 5.4pt'> |
---|
1405 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
---|
1406 | mso-add-space:auto;text-align:center'>O</p> |
---|
1407 | </td> |
---|
1408 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
---|
1409 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1410 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1411 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1412 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1413 | mso-add-space:auto;text-align:center'>-0.03000</p> |
---|
1414 | </td> |
---|
1415 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
---|
1416 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1417 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1418 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1419 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1420 | mso-add-space:auto;text-align:center'>0.05000</p> |
---|
1421 | </td> |
---|
1422 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
---|
1423 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1424 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1425 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1426 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
---|
1427 | mso-add-space:auto;text-align:center'>0.15000</p> |
---|
1428 | </td> |
---|
1429 | </tr> |
---|
1430 | </table> |
---|
1431 | |
---|
1432 | <p class=MsoNormal>To begin use the <b style='mso-bidi-font-weight:normal'><span |
---|
1433 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1434 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1435 | minor-latin'>Edit/Append atom</span></b> in the menu on the <b |
---|
1436 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1437 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1438 | Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab 6 times to create |
---|
1439 | the default set of atom places in the table; the table will look like</p> |
---|
1440 | |
---|
1441 | <p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1442 | id="Picture_x0020_6" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:525pt; |
---|
1443 | height:195pt;visibility:visible;mso-wrap-style:square'> |
---|
1444 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image005.png" o:title=""/> |
---|
1445 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=260 |
---|
1446 | src="Neutron%20CW%20Powder%20Data_files/image005.png" v:shapes="Picture_x0020_6"><![endif]></span></p> |
---|
1447 | |
---|
1448 | <p class=MsoNormal>Then for each atom to be inserted, double click on the <b |
---|
1449 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1450 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1451 | Calibri;mso-bidi-theme-font:minor-latin'>H</span></b> in the <b |
---|
1452 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1453 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1454 | Calibri;mso-bidi-theme-font:minor-latin'>Type</span></b> column; a Periodic |
---|
1455 | Table will appear</p> |
---|
1456 | |
---|
1457 | <p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1458 | id="Picture_x0020_7" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:582pt; |
---|
1459 | height:208.5pt;visibility:visible;mso-wrap-style:square'> |
---|
1460 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image006.png" o:title=""/> |
---|
1461 | </v:shape><![endif]--><![if !vml]><img border=0 width=776 height=278 |
---|
1462 | src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="Picture_x0020_7"><![endif]></span></p> |
---|
1463 | |
---|
1464 | <p class=MsoNormal>Each element has a small pull down selection for the |
---|
1465 | possible valences (usually choose the zero one). Select <b style='mso-bidi-font-weight: |
---|
1466 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
---|
1467 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
---|
1468 | mso-bidi-theme-font:minor-latin'>Y</span></b>, the Table will vanish and the <b |
---|
1469 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1470 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1471 | Calibri;mso-bidi-theme-font:minor-latin'>Name</span></b> and <b |
---|
1472 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1473 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1474 | Calibri;mso-bidi-theme-font:minor-latin'>Type</span></b> for that atom will |
---|
1475 | change. Then enter the values for <b style='mso-bidi-font-weight:normal'><span |
---|
1476 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1477 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1478 | minor-latin'>x</span></b>, <b style='mso-bidi-font-weight:normal'><span |
---|
1479 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1480 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1481 | minor-latin'>y</span></b> and <b style='mso-bidi-font-weight:normal'><span |
---|
1482 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1483 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1484 | minor-latin'>z</span></b>; you can use Tab to move to the next one. You may use |
---|
1485 | fractions for the atom coordinates (e.g. 1/4, 3/8). Do this for each atom in |
---|
1486 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1487 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1488 | Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> table. You can leave |
---|
1489 | both <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
---|
1490 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1491 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1492 | minor-latin'>frac</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight: |
---|
1493 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
---|
1494 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
---|
1495 | mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> at the default values. |
---|
1496 | Your result should look like</p> |
---|
1497 | |
---|
1498 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1499 | id="Picture_x0020_26" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt; |
---|
1500 | height:225pt;visibility:visible;mso-wrap-style:square'> |
---|
1501 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image007.png" o:title=""/> |
---|
1502 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 |
---|
1503 | src="Neutron%20CW%20Powder%20Data_files/image007.png" v:shapes="Picture_x0020_26"><![endif]></span><br |
---|
1504 | clear=all> |
---|
1505 | You can now do your first Rietveld refinement on this problem. To do this, do <b |
---|
1506 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1507 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1508 | Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> in the <b |
---|
1509 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1510 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1511 | Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> menu; a |
---|
1512 | file dialog will ask you for a name for this project; you can change the |
---|
1513 | directory if you wish. We assume the name <b style='mso-bidi-font-weight:normal'><span |
---|
1514 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1515 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1516 | minor-latin'>YAG</span></b>; the current project will be saved as <span |
---|
1517 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1518 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1519 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>YAG.gpx</span></b></span> |
---|
1520 | and the first backup file (<b style='mso-bidi-font-weight:normal'><span |
---|
1521 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1522 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1523 | minor-latin'>YAG.bak0.gpx</span></b>) will also be created and then the |
---|
1524 | Rietveld refinement will be performed. By default, only the histogram scale |
---|
1525 | factor (found under <b style='mso-bidi-font-weight:normal'><span |
---|
1526 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1527 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1528 | minor-latin'>Sample Parameters</span></b> for <b style='mso-bidi-font-weight: |
---|
1529 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
---|
1530 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
---|
1531 | mso-bidi-theme-font:minor-latin'>PWDR <span class=SpellE>garnet.raw</span>: |
---|
1532 | BANK1</span></b> in the <b style='mso-bidi-font-weight:normal'><span |
---|
1533 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1534 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1535 | minor-latin'>GSAS-II data tree</span></b>) and 3 background coefficients are |
---|
1536 | refined. The resulting powder pattern</p> |
---|
1537 | |
---|
1538 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1539 | id="Picture_x0020_27" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt; |
---|
1540 | height:450pt;visibility:visible;mso-wrap-style:square'> |
---|
1541 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image008.png" o:title=""/> |
---|
1542 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
---|
1543 | src="Neutron%20CW%20Powder%20Data_files/image008.png" v:shapes="Picture_x0020_27"><![endif]></span></p> |
---|
1544 | |
---|
1545 | <p class=MsoNormal><span class=GramE>shows</span> a pretty poor fit (<span |
---|
1546 | class=SpellE>Rwp</span> ~33%) and details can be found in the <span |
---|
1547 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1548 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1549 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span> |
---|
1550 | file. What appears to be in error includes some structural features (Id first |
---|
1551 | suspect site fractions for the Fe/Al sites) and something about the peak |
---|
1552 | positions (lattice parameter & zero point). We can introduce all these |
---|
1553 | parameters now.</p> |
---|
1554 | |
---|
1555 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span |
---|
1556 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
---|
1557 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Go |
---|
1558 | to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1559 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1560 | Calibri;mso-bidi-theme-font:minor-latin'>PWDR garnet.raw:BaNK1/Instrument |
---|
1561 | Parameters</span></b> and check the <b style='mso-bidi-font-weight:normal'><span |
---|
1562 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1563 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1564 | minor-latin'>Refine?</span></b> <span class=GramE>for</span> <b |
---|
1565 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1566 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1567 | Calibri;mso-bidi-theme-font:minor-latin'>Zero.</span></b></p> |
---|
1568 | |
---|
1569 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span |
---|
1570 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
---|
1571 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Go |
---|
1572 | to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1573 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1574 | Calibri;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> and check <b |
---|
1575 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1576 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1577 | Calibri;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> in the <b |
---|
1578 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1579 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1580 | Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab.</p> |
---|
1581 | |
---|
1582 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span |
---|
1583 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
---|
1584 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Next |
---|
1585 | go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1586 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1587 | Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> in the main <b |
---|
1588 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1589 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1590 | Calibri;mso-bidi-theme-font:minor-latin'>Loaded Data</span></b> list in the <b |
---|
1591 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1592 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1593 | Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. You will |
---|
1594 | see an empty window with 3 tabs; <span class=GramE><b style='mso-bidi-font-weight: |
---|
1595 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
---|
1596 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
---|
1597 | mso-bidi-theme-font:minor-latin'>Phase constraints</span></b> is</span> the one |
---|
1598 | you want. Select <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1599 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1600 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add |
---|
1601 | equivalence</span></b> from the menu. You will see the following new window</p> |
---|
1602 | |
---|
1603 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1604 | id="Picture_x0020_11" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:259.5pt; |
---|
1605 | height:271.5pt;visibility:visible;mso-wrap-style:square'> |
---|
1606 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image009.png" o:title=""/> |
---|
1607 | </v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362 |
---|
1608 | src="Neutron%20CW%20Powder%20Data_files/image009.png" v:shapes="Picture_x0020_11"><![endif]></span></p> |
---|
1609 | |
---|
1610 | <p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b |
---|
1611 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1612 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1613 | Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:1 for Fe(2)</span></b> and |
---|
1614 | press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1615 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1616 | Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>; a new window will |
---|
1617 | appear</p> |
---|
1618 | |
---|
1619 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1620 | id="Picture_x0020_28" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:259.5pt; |
---|
1621 | height:271.5pt;visibility:visible;mso-wrap-style:square'> |
---|
1622 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image010.png" o:title=""/> |
---|
1623 | </v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362 |
---|
1624 | src="Neutron%20CW%20Powder%20Data_files/image010.png" v:shapes="Picture_x0020_28"><![endif]></span></p> |
---|
1625 | |
---|
1626 | <p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b |
---|
1627 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1628 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1629 | Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:2 for Al(3)</span></b> and |
---|
1630 | press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1631 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1632 | Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. That will form the |
---|
1633 | first equivalence you need between the Fe and Al atoms that occupy the atom |
---|
1634 | site at 0<span class=GramE>,0,0</span> in the cell. This shows up in the <b |
---|
1635 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1636 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1637 | Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> window.</p> |
---|
1638 | |
---|
1639 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1640 | id="Picture_x0020_13" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:244.5pt; |
---|
1641 | height:187.5pt;visibility:visible;mso-wrap-style:square'> |
---|
1642 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image011.png" o:title=""/> |
---|
1643 | </v:shape><![endif]--><![if !vml]><img border=0 width=326 height=250 |
---|
1644 | src="Neutron%20CW%20Powder%20Data_files/image011.png" v:shapes="Picture_x0020_13"><![endif]></span></p> |
---|
1645 | |
---|
1646 | <p class=MsoListParagraphCxSpMiddle>Now do the same for the atoms <b |
---|
1647 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1648 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1649 | Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:3 for Al(4)</span></b> and <b |
---|
1650 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1651 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1652 | Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:4 for Fe(5)</span></b> to |
---|
1653 | make that pair of atoms have the same <span class=SpellE>Uiso</span>.</p> |
---|
1654 | |
---|
1655 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span |
---|
1656 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span |
---|
1657 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Next |
---|
1658 | select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1659 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1660 | Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add constraint</span></b> from |
---|
1661 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1662 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1663 | Calibri;mso-bidi-theme-font:minor-latin'>Phase Constraints</span></b> tab. A |
---|
1664 | now familiar window will appear; select <b style='mso-bidi-font-weight:normal'><span |
---|
1665 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1666 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1667 | minor-latin'>0:<span class=GramE>:Afrac:1</span> for Fe(2)</span></b> and press |
---|
1668 | OK. Again you will see the same second window; select <b style='mso-bidi-font-weight: |
---|
1669 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
---|
1670 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
---|
1671 | mso-bidi-theme-font:minor-latin'>0:<span class=GramE>:Afrac:2</span> for Al(3)</span></b> |
---|
1672 | and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1673 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1674 | Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. Do the same thing for <b |
---|
1675 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1676 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1677 | Calibri;mso-bidi-theme-font:minor-latin'>0::Afrac:3 for Al(4)</span></b> you |
---|
1678 | may have to scroll down the list to see this and <b style='mso-bidi-font-weight: |
---|
1679 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
---|
1680 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
---|
1681 | mso-bidi-theme-font:minor-latin'>0::Afrac:4 for Fe(5)</span></b>. When done the |
---|
1682 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1683 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1684 | Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> window should |
---|
1685 | look like</p> |
---|
1686 | |
---|
1687 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1688 | id="Picture_x0020_14" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:309.75pt; |
---|
1689 | height:187.5pt;visibility:visible;mso-wrap-style:square'> |
---|
1690 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image012.png" o:title=""/> |
---|
1691 | </v:shape><![endif]--><![if !vml]><img border=0 width=413 height=250 |
---|
1692 | src="Neutron%20CW%20Powder%20Data_files/image012.png" v:shapes="Picture_x0020_14"><![endif]></span></p> |
---|
1693 | |
---|
1694 | <p class=MsoListParagraphCxSpMiddle>This process set the |
---|
1695 | equivalences/constraints for the two Fe/Al sites in the garnet so that refinement |
---|
1696 | of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
---|
1697 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1698 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1699 | minor-latin'>frac</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight: |
---|
1700 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
---|
1701 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
---|
1702 | mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> will succeed. GSAS-II |
---|
1703 | constraints will correct the site fractions and <span class=SpellE>Uiso</span> |
---|
1704 | values so that they conform to the constraints as written. You need not be |
---|
1705 | concerned about their starting values beforehand. Also note the way each |
---|
1706 | parameter was named; the general form is <b style='mso-bidi-font-weight:normal'><span |
---|
1707 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1708 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1709 | minor-latin'>p<span class=GramE>:h:name:num</span></span></b> where <b |
---|
1710 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1711 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1712 | Calibri;mso-bidi-theme-font:minor-latin'>p</span></b> is a phase number, <b |
---|
1713 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1714 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1715 | Calibri;mso-bidi-theme-font:minor-latin'>h</span></b> is a histogram number, <b |
---|
1716 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1717 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1718 | Calibri;mso-bidi-theme-font:minor-latin'>name</span></b> is the parameter name |
---|
1719 | and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
---|
1720 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1721 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1722 | minor-latin'>num</span></b></span> is an optional number (e.g. an atom number).</p> |
---|
1723 | |
---|
1724 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span |
---|
1725 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span |
---|
1726 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Go |
---|
1727 | to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1728 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1729 | Calibri;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> item in the <b |
---|
1730 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1731 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1732 | Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and |
---|
1733 | select the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1734 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1735 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> |
---|
1736 | tab. Note the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
---|
1737 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1738 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1739 | minor-latin'>frac</span></b></span> values are unchanged from what you |
---|
1740 | originally entered. Dont <span class=GramE>worry,</span> they will be |
---|
1741 | corrected in the next refinement. We now have to set the refinement of <span |
---|
1742 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1743 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1744 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>frac</span></b></span> |
---|
1745 | for the Fe/Al sites. There are many ways to do <span class=GramE>this,</span> |
---|
1746 | we will show you one method now. Select row <b style='mso-bidi-font-weight: |
---|
1747 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
---|
1748 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
---|
1749 | mso-bidi-theme-font:minor-latin'>1</span></b> for <span class=GramE>Fe(</span>2) |
---|
1750 | and then holding the Ctrl key down select rows <b style='mso-bidi-font-weight: |
---|
1751 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
---|
1752 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
---|
1753 | mso-bidi-theme-font:minor-latin'>2-4</span></b>; they will appear all gray. |
---|
1754 | Next select <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1755 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1756 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Edit/Set |
---|
1757 | atom refinement flags</span></b> from the <b style='mso-bidi-font-weight:normal'><span |
---|
1758 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1759 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1760 | minor-latin'>Atoms</span></b> menu; a new window will appear</p> |
---|
1761 | |
---|
1762 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1763 | id="Picture_x0020_15" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:259.5pt; |
---|
1764 | height:252pt;visibility:visible;mso-wrap-style:square'> |
---|
1765 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image013.png" o:title=""/> |
---|
1766 | </v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336 |
---|
1767 | src="Neutron%20CW%20Powder%20Data_files/image013.png" v:shapes="Picture_x0020_15"><![endif]></span><span |
---|
1768 | style='mso-spacerun:yes'> </span></p> |
---|
1769 | |
---|
1770 | <p class=MsoListParagraphCxSpMiddle>For now select <b style='mso-bidi-font-weight: |
---|
1771 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
---|
1772 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
---|
1773 | mso-bidi-theme-font:minor-latin'>F site fraction</span></b>. You could select |
---|
1774 | all <span class=GramE>three,</span> GSAS-II would refine <span class=SpellE><b |
---|
1775 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1776 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1777 | Calibri;mso-bidi-theme-font:minor-latin'>frac</span></b></span> & <span |
---|
1778 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1779 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1780 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> |
---|
1781 | but not the coordinates as they are fixed as special positions in this case. |
---|
1782 | The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1783 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1784 | Calibri;mso-bidi-theme-font:minor-latin'>Atom</span></b> window will have an <b |
---|
1785 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1786 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1787 | Calibri;mso-bidi-theme-font:minor-latin'>F</span></b> in the refine column each |
---|
1788 | of these atoms.</p> |
---|
1789 | |
---|
1790 | <p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1791 | id="Picture_x0020_16" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt; |
---|
1792 | height:225pt;visibility:visible;mso-wrap-style:square'> |
---|
1793 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image014.png" o:title=""/> |
---|
1794 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 |
---|
1795 | src="Neutron%20CW%20Powder%20Data_files/image014.png" v:shapes="Picture_x0020_16"><![endif]></span><span |
---|
1796 | style='mso-spacerun:yes'> </span></p> |
---|
1797 | |
---|
1798 | <p class=MsoNormal>You are now ready for your second Rietveld refinement; |
---|
1799 | select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1800 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1801 | Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> from the |
---|
1802 | GSAS-II data tree window. There is now a much better fit with <span |
---|
1803 | class=SpellE>Rwp</span> ~12% and a powder pattern that looks like</p> |
---|
1804 | |
---|
1805 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1806 | id="Picture_x0020_29" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt; |
---|
1807 | height:450pt;visibility:visible;mso-wrap-style:square'> |
---|
1808 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image015.png" o:title=""/> |
---|
1809 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
---|
1810 | src="Neutron%20CW%20Powder%20Data_files/image015.png" v:shapes="Picture_x0020_29"><![endif]></span></p> |
---|
1811 | |
---|
1812 | <p class=MsoNormal>There appears to be some differences in peak intensities and |
---|
1813 | an interesting offset at the low end of the pattern. Let us add the remaining |
---|
1814 | atom parameters (<span class=SpellE>Uiso</span> for each and the <span |
---|
1815 | class=GramE>O(</span>xyz) parameters. Go to <b style='mso-bidi-font-weight: |
---|
1816 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
---|
1817 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
---|
1818 | mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> and select the <b |
---|
1819 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1820 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1821 | Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p> |
---|
1822 | |
---|
1823 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1824 | id="Picture_x0020_18" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt; |
---|
1825 | height:225pt;visibility:visible;mso-wrap-style:square'> |
---|
1826 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image016.png" o:title=""/> |
---|
1827 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 |
---|
1828 | src="Neutron%20CW%20Powder%20Data_files/image016.png" v:shapes="Picture_x0020_18"><![endif]></span></p> |
---|
1829 | |
---|
1830 | <p class=MsoNormal>Notice that the <span class=SpellE><b style='mso-bidi-font-weight: |
---|
1831 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
---|
1832 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
---|
1833 | mso-bidi-theme-font:minor-latin'>frac</span></b></span> values for the Fe/Al |
---|
1834 | atoms now conform to the constraints. For each atom in turn, double click on |
---|
1835 | the refine box. A pull down list will appear, select <b style='mso-bidi-font-weight: |
---|
1836 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
---|
1837 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
---|
1838 | mso-bidi-theme-font:minor-latin'>U</span></b> for the Y atom, <b |
---|
1839 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1840 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1841 | Calibri;mso-bidi-theme-font:minor-latin'>FU</span></b> for Fe/Al atoms and <b |
---|
1842 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1843 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1844 | Calibri;mso-bidi-theme-font:minor-latin'>XU</span></b> for the O atom. Your |
---|
1845 | list should look like</p> |
---|
1846 | |
---|
1847 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1848 | id="Picture_x0020_19" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt; |
---|
1849 | height:225pt;visibility:visible;mso-wrap-style:square'> |
---|
1850 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image017.png" o:title=""/> |
---|
1851 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 |
---|
1852 | src="Neutron%20CW%20Powder%20Data_files/image017.png" v:shapes="Picture_x0020_19"><![endif]></span></p> |
---|
1853 | |
---|
1854 | <p class=MsoNormal><span class=GramE>when</span> done. Now you can do your |
---|
1855 | third Rietveld refinement; select <b style='mso-bidi-font-weight:normal'><span |
---|
1856 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1857 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1858 | minor-latin'>Calculate/Refine</span></b>. The resulting fit is</p> |
---|
1859 | |
---|
1860 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1861 | id="Picture_x0020_30" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt; |
---|
1862 | height:450pt;visibility:visible;mso-wrap-style:square'> |
---|
1863 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image018.png" o:title=""/> |
---|
1864 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
---|
1865 | src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_30"><![endif]></span></p> |
---|
1866 | |
---|
1867 | <p class=MsoNormal><span class=GramE>with</span> <span class=SpellE>Rwp</span> |
---|
1868 | ~8%. There is still an apparent peak offset at the ends of the pattern and |
---|
1869 | perhaps some misfit of the peak widths.</p> |
---|
1870 | |
---|
1871 | <p class=MsoNormal>The latter are determined by the U, V & W parameters |
---|
1872 | found in the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1873 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1874 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>PWDR <span |
---|
1875 | class=SpellE>garnet.raw</span>: BANK1/Instrument Parameters</span></b> window. |
---|
1876 | Go there and select their <b style='mso-bidi-font-weight:normal'><span |
---|
1877 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1878 | mso-hansi-theme-font:minor-latin'>Refine?</span></b> <span class=GramE>flags</span>. |
---|
1879 | Next go to <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1880 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1881 | minor-latin'>Sample Parameters</span></b>.</p> |
---|
1882 | |
---|
1883 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1884 | id="Picture_x0020_21" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:225pt; |
---|
1885 | height:347.25pt;visibility:visible;mso-wrap-style:square'> |
---|
1886 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image019.png" o:title=""/> |
---|
1887 | </v:shape><![endif]--><![if !vml]><img border=0 width=300 height=463 |
---|
1888 | src="Neutron%20CW%20Powder%20Data_files/image019.png" v:shapes="Picture_x0020_21"><![endif]></span></p> |
---|
1889 | |
---|
1890 | <p class=MsoNormal>Notice that the Histogram scale factor is already being |
---|
1891 | refined. Now you will want to refine both <b style='mso-bidi-font-weight:normal'><span |
---|
1892 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
---|
1893 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
---|
1894 | minor-latin'>Sample X displacement</span></b> and <b style='mso-bidi-font-weight: |
---|
1895 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
---|
1896 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
---|
1897 | mso-bidi-theme-font:minor-latin'>Sample Y displacement</span></b>. The values |
---|
1898 | will be in <span style='font-family:Symbol'>m</span>m if the <b |
---|
1899 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1900 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1901 | Calibri;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> is |
---|
1902 | correct; enter 650 for that value. Now you can do another Rietveld refinement; |
---|
1903 | the fit</p> |
---|
1904 | |
---|
1905 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1906 | id="Picture_x0020_22" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt; |
---|
1907 | height:450pt;visibility:visible;mso-wrap-style:square'> |
---|
1908 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image020.png" o:title=""/> |
---|
1909 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
---|
1910 | src="Neutron%20CW%20Powder%20Data_files/image020.png" v:shapes="Picture_x0020_22"><![endif]></span></p> |
---|
1911 | |
---|
1912 | <p class=MsoNormal><span class=GramE>is</span> nearly perfect! <span |
---|
1913 | class=SpellE>Rwp</span> = 4.87%. You can look at the <span class=SpellE><b |
---|
1914 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
1915 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
1916 | Calibri;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span> output file |
---|
1917 | for all the parameters and their respective <span class=SpellE>esds</span>. |
---|
1918 | Ive pasted some of my results in below for you to compare.</p> |
---|
1919 | |
---|
1920 | <p class=MsoNormal><span style='font-family:"Courier New"'>Number of function |
---|
1921 | calls: <span class=GramE>9<span style='mso-spacerun:yes'> </span>Number</span> |
---|
1922 | of observations:<span style='mso-spacerun:yes'> </span>2677<span |
---|
1923 | style='mso-spacerun:yes'> </span>Number of parameters:<span |
---|
1924 | style='mso-spacerun:yes'> </span>20<o:p></o:p></span></p> |
---|
1925 | |
---|
1926 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
1927 | style='mso-spacerun:yes'> </span>Refinement time =<span |
---|
1928 | style='mso-spacerun:yes'> </span>2.802s,<span style='mso-spacerun:yes'> |
---|
1929 | </span>0.934s/cycle, for 3 cycles<o:p></o:p></span></p> |
---|
1930 | |
---|
1931 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
1932 | style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span> |
---|
1933 | =<span style='mso-spacerun:yes'> </span>4.87%, chi**2 =<span |
---|
1934 | style='mso-spacerun:yes'> </span>8893.61, reduced chi**2 =<span |
---|
1935 | style='mso-spacerun:yes'> </span>3.35<o:p></o:p></span></p> |
---|
1936 | |
---|
1937 | <p class=MsoNormal><span style='font-family:"Courier New"'>
<o:p></o:p></span></p> |
---|
1938 | |
---|
1939 | <p class=MsoNormal><span style='font-family:"Courier New"'>Atoms:<span |
---|
1940 | style='mso-spacerun:yes'> </span><span |
---|
1941 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
---|
1942 | |
---|
1943 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
1944 | style='mso-spacerun:yes'> </span><span class=GramE>name</span><span |
---|
1945 | style='mso-spacerun:yes'> </span>x<span style='mso-spacerun:yes'> |
---|
1946 | </span>y<span style='mso-spacerun:yes'> </span>z<span |
---|
1947 | style='mso-spacerun:yes'> </span><span class=SpellE>frac</span><span |
---|
1948 | style='mso-spacerun:yes'> </span><span class=SpellE>Uiso</span><span |
---|
1949 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
---|
1950 | |
---|
1951 | <p class=MsoNormal><span style='font-family:"Courier New"'>------------------------------------------------------<o:p></o:p></span></p> |
---|
1952 | |
---|
1953 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
1954 | style='mso-spacerun:yes'> </span><span class=GramE>Y(</span>1)<span |
---|
1955 | style='mso-spacerun:yes'> </span>Y:<span |
---|
1956 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
---|
1957 | |
---|
1958 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
1959 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
---|
1960 | style='mso-spacerun:yes'> </span>0.12500<span style='mso-spacerun:yes'> |
---|
1961 | </span>0.00000<span style='mso-spacerun:yes'> </span>0.25000<span |
---|
1962 | style='mso-spacerun:yes'> </span>1.000 0.00453<o:p></o:p></span></p> |
---|
1963 | |
---|
1964 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
1965 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
---|
1966 | style='mso-spacerun:yes'> </span>:<span |
---|
1967 | style='mso-spacerun:yes'> </span><span |
---|
1968 | style='mso-spacerun:yes'> </span>0.00033<o:p></o:p></span></p> |
---|
1969 | |
---|
1970 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
1971 | style='mso-spacerun:yes'> </span><span class=GramE>Fe(</span>2)<span |
---|
1972 | style='mso-spacerun:yes'> </span>Fe:<span |
---|
1973 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
---|
1974 | |
---|
1975 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
1976 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
---|
1977 | style='mso-spacerun:yes'> </span>0.00000<span style='mso-spacerun:yes'> |
---|
1978 | </span>0.00000<span style='mso-spacerun:yes'> </span>0.00000<span |
---|
1979 | style='mso-spacerun:yes'> </span>0.575 0.00347<o:p></o:p></span></p> |
---|
1980 | |
---|
1981 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
1982 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
---|
1983 | style='mso-spacerun:yes'> </span>:<span |
---|
1984 | style='mso-spacerun:yes'> </span>0.008 0.00056<o:p></o:p></span></p> |
---|
1985 | |
---|
1986 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
1987 | style='mso-spacerun:yes'> </span><span class=GramE>Al(</span>3)<span |
---|
1988 | style='mso-spacerun:yes'> </span>Al:<span |
---|
1989 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
---|
1990 | |
---|
1991 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
1992 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
---|
1993 | style='mso-spacerun:yes'> </span><span |
---|
1994 | style='mso-spacerun:yes'> </span>0.00000<span style='mso-spacerun:yes'> |
---|
1995 | </span>0.00000<span style='mso-spacerun:yes'> </span>0.00000<span |
---|
1996 | style='mso-spacerun:yes'> </span>0.425 0.00347<o:p></o:p></span></p> |
---|
1997 | |
---|
1998 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
1999 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
---|
2000 | style='mso-spacerun:yes'> </span>:<span |
---|
2001 | style='mso-spacerun:yes'> </span>0.008 0.00056<o:p></o:p></span></p> |
---|
2002 | |
---|
2003 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
2004 | style='mso-spacerun:yes'> </span><span class=GramE>Al(</span>4)<span |
---|
2005 | style='mso-spacerun:yes'> </span>Al:<span |
---|
2006 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
---|
2007 | |
---|
2008 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
2009 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
---|
2010 | style='mso-spacerun:yes'> </span>0.37500<span style='mso-spacerun:yes'> |
---|
2011 | </span>0.00000<span style='mso-spacerun:yes'> </span>0.25000<span |
---|
2012 | style='mso-spacerun:yes'> </span>0.702-0.00021<o:p></o:p></span></p> |
---|
2013 | |
---|
2014 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
2015 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
---|
2016 | style='mso-spacerun:yes'> </span>:<span |
---|
2017 | style='mso-spacerun:yes'> </span>0.007 0.00069<o:p></o:p></span></p> |
---|
2018 | |
---|
2019 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
2020 | style='mso-spacerun:yes'> </span><span class=GramE>Fe(</span>5)<span |
---|
2021 | style='mso-spacerun:yes'> </span>Fe:<span |
---|
2022 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
---|
2023 | |
---|
2024 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
2025 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
---|
2026 | style='mso-spacerun:yes'> </span>0.37500<span style='mso-spacerun:yes'> |
---|
2027 | </span>0.00000<span style='mso-spacerun:yes'> </span>0.25000<span |
---|
2028 | style='mso-spacerun:yes'> </span>0.298-0.00021<o:p></o:p></span></p> |
---|
2029 | |
---|
2030 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
2031 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
---|
2032 | style='mso-spacerun:yes'> </span>:<span |
---|
2033 | style='mso-spacerun:yes'> </span>0.007 0.00069<o:p></o:p></span></p> |
---|
2034 | |
---|
2035 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
2036 | style='mso-spacerun:yes'> </span><span class=GramE>O(</span>6)<span |
---|
2037 | style='mso-spacerun:yes'> </span>O:<span |
---|
2038 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
---|
2039 | |
---|
2040 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
2041 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
---|
2042 | style='mso-spacerun:yes'> </span>-0.02940<span style='mso-spacerun:yes'> |
---|
2043 | </span>0.05391<span style='mso-spacerun:yes'> </span>0.15061<span |
---|
2044 | style='mso-spacerun:yes'> </span>1.000 0.00496<o:p></o:p></span></p> |
---|
2045 | |
---|
2046 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
2047 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
---|
2048 | style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> |
---|
2049 | </span>0.00005<span style='mso-spacerun:yes'> </span>0.00006<span |
---|
2050 | style='mso-spacerun:yes'> </span>0.00006<span |
---|
2051 | style='mso-spacerun:yes'> </span>0.00025<o:p></o:p></span></p> |
---|
2052 | |
---|
2053 | <p class=MsoNormal><span style='font-family:"Courier New"'>
<o:p></o:p></span></p> |
---|
2054 | |
---|
2055 | <p class=MsoNormal><span style='font-family:"Courier New"'>Sample |
---|
2056 | Parameters:<span |
---|
2057 | style='mso-spacerun:yes'> |
---|
2058 | </span><o:p></o:p></span></p> |
---|
2059 | |
---|
2060 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
2061 | style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span |
---|
2062 | style='mso-spacerun:yes'> </span>Scale<span |
---|
2063 | style='mso-spacerun:yes'> </span>Absorption<span |
---|
2064 | style='mso-spacerun:yes'> </span><span class=SpellE>DisplaceX</span><span |
---|
2065 | style='mso-spacerun:yes'> </span><span class=SpellE>DisplaceY</span><span |
---|
2066 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
---|
2067 | |
---|
2068 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
2069 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
---|
2070 | style='mso-spacerun:yes'> </span>609.7746<span |
---|
2071 | style='mso-spacerun:yes'> </span>0.0000<span |
---|
2072 | style='mso-spacerun:yes'> </span>1759.4498<span |
---|
2073 | style='mso-spacerun:yes'> </span>-2244.2982<span |
---|
2074 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
---|
2075 | |
---|
2076 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
2077 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
---|
2078 | style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> |
---|
2079 | </span>3.2463<span style='mso-spacerun:yes'> |
---|
2080 | </span>50.3991<span style='mso-spacerun:yes'> </span>110.1830<span |
---|
2081 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
---|
2082 | |
---|
2083 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
2084 | style='mso-spacerun:yes'> |
---|
2085 | </span><o:p></o:p></span></p> |
---|
2086 | |
---|
2087 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
2088 | style='mso-spacerun:yes'> </span>Instrument Parameters:<span |
---|
2089 | style='mso-spacerun:yes'> |
---|
2090 | </span><o:p></o:p></span></p> |
---|
2091 | |
---|
2092 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
2093 | style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span |
---|
2094 | style='mso-spacerun:yes'> </span>Lam<span |
---|
2095 | style='mso-spacerun:yes'> </span>Zero<span style='mso-spacerun:yes'> |
---|
2096 | </span><span class=SpellE>Polariz</span>.<span |
---|
2097 | style='mso-spacerun:yes'> </span>U<span |
---|
2098 | style='mso-spacerun:yes'> </span>V<span |
---|
2099 | style='mso-spacerun:yes'> </span>W <o:p></o:p></span></p> |
---|
2100 | |
---|
2101 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
2102 | style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span |
---|
2103 | style='mso-spacerun:yes'> </span>1.909000<span style='mso-spacerun:yes'> |
---|
2104 | </span>-0.084918<span style='mso-spacerun:yes'> </span>0.000000<span |
---|
2105 | style='mso-spacerun:yes'> </span>266.108676 -655.916341<span |
---|
2106 | style='mso-spacerun:yes'> </span>585.853296 <o:p></o:p></span></p> |
---|
2107 | |
---|
2108 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
---|
2109 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
---|
2110 | style='mso-spacerun:yes'> </span>:<span |
---|
2111 | style='mso-spacerun:yes'> </span>0.005611<span |
---|
2112 | style='mso-spacerun:yes'> </span>3.981181<span |
---|
2113 | style='mso-spacerun:yes'> </span>9.537597<span style='mso-spacerun:yes'> |
---|
2114 | </span>5.489050 <o:p></o:p></span></p> |
---|
2115 | |
---|
2116 | <p class=MsoNormal>A useful display to examine is given by selecting <b |
---|
2117 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
---|
2118 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
---|
2119 | Calibri;mso-bidi-theme-font:minor-latin'>Covariance</span></b> in the GSAS-II |
---|
2120 | data tree</p> |
---|
2121 | |
---|
2122 | <p class=MsoNormal><span style='font-family:"Courier New";mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
2123 | id="Picture_x0020_23" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt; |
---|
2124 | height:450pt;visibility:visible;mso-wrap-style:square'> |
---|
2125 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image021.png" o:title=""/> |
---|
2126 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
---|
2127 | src="Neutron%20CW%20Powder%20Data_files/image021.png" v:shapes="Picture_x0020_23"><![endif]></span><span |
---|
2128 | style='font-family:"Courier New"'><o:p></o:p></span></p> |
---|
2129 | |
---|
2130 | <p class=MsoNormal>This is a graphical rendering of the variance-covariance |
---|
2131 | matrix from the last refinement. This matrix is symmetric about the diagonal; |
---|
2132 | moving your cursor about it will display parameter names, values and <span |
---|
2133 | class=SpellE>esds</span> on the diagonal and the covariance between a pair of |
---|
2134 | parameters off the diagonal. Intense red or green indicates high covariance |
---|
2135 | (green for + and red for -) and yellow is for close to zero covariance. High <span |
---|
2136 | class=SpellE>covariances</span> naturally occur for profile coefficients and |
---|
2137 | for background parameters. You can change the color scheme, the default is <span |
---|
2138 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
2139 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
2140 | minor-latin'>RdYlGn</span></b></span>. If during the course of one of your |
---|
2141 | refinements you see white bands in this display: that is the signature of some |
---|
2142 | singularities in your refinement. The offending parameter(s) should not be |
---|
2143 | refined independently; perhaps a constraint/equivalence is needed.</p> |
---|
2144 | |
---|
2145 | </div> |
---|
2146 | |
---|
2147 | </body> |
---|
2148 | |
---|
2149 | </html> |
---|