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23 | <o:Author>Von Dreele</o:Author> |
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24 | <o:LastAuthor>vondreele</o:LastAuthor> |
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25 | <o:Revision>23</o:Revision> |
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26 | <o:TotalTime>1710</o:TotalTime> |
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27 | <o:Created>2012-05-08T16:04:00Z</o:Created> |
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28 | <o:LastSaved>2017-08-08T18:01:00Z</o:LastSaved> |
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31 | <o:Characters>18034</o:Characters> |
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32 | <o:Company>Argonne National Laboratory</o:Company> |
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354 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
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356 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
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358 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
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360 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
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363 | Name="Table List 6"/> |
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364 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
365 | Name="Table List 7"/> |
---|
366 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
367 | Name="Table List 8"/> |
---|
368 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
369 | Name="Table 3D effects 1"/> |
---|
370 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
371 | Name="Table 3D effects 2"/> |
---|
372 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
373 | Name="Table 3D effects 3"/> |
---|
374 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
375 | Name="Table Contemporary"/> |
---|
376 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
377 | Name="Table Elegant"/> |
---|
378 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
379 | Name="Table Professional"/> |
---|
380 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
381 | Name="Table Subtle 1"/> |
---|
382 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
383 | Name="Table Subtle 2"/> |
---|
384 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
385 | Name="Table Web 1"/> |
---|
386 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
387 | Name="Table Web 2"/> |
---|
388 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
389 | Name="Table Web 3"/> |
---|
390 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
391 | Name="Balloon Text"/> |
---|
392 | <w:LsdException Locked="false" Priority="59" Name="Table Grid"/> |
---|
393 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
394 | Name="Table Theme"/> |
---|
395 | <w:LsdException Locked="false" SemiHidden="true" Name="Placeholder Text"/> |
---|
396 | <w:LsdException Locked="false" Priority="1" QFormat="true" Name="No Spacing"/> |
---|
397 | <w:LsdException Locked="false" Priority="60" Name="Light Shading"/> |
---|
398 | <w:LsdException Locked="false" Priority="61" Name="Light List"/> |
---|
399 | <w:LsdException Locked="false" Priority="62" Name="Light Grid"/> |
---|
400 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1"/> |
---|
401 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2"/> |
---|
402 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1"/> |
---|
403 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2"/> |
---|
404 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1"/> |
---|
405 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2"/> |
---|
406 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3"/> |
---|
407 | <w:LsdException Locked="false" Priority="70" Name="Dark List"/> |
---|
408 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading"/> |
---|
409 | <w:LsdException Locked="false" Priority="72" Name="Colorful List"/> |
---|
410 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/> |
---|
411 | <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/> |
---|
412 | <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/> |
---|
413 | <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/> |
---|
414 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/> |
---|
415 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/> |
---|
416 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/> |
---|
417 | <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/> |
---|
418 | <w:LsdException Locked="false" Priority="34" QFormat="true" |
---|
419 | Name="List Paragraph"/> |
---|
420 | <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/> |
---|
421 | <w:LsdException Locked="false" Priority="30" QFormat="true" |
---|
422 | Name="Intense Quote"/> |
---|
423 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/> |
---|
424 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/> |
---|
425 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/> |
---|
426 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/> |
---|
427 | <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/> |
---|
428 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/> |
---|
429 | <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/> |
---|
430 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/> |
---|
431 | <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/> |
---|
432 | <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/> |
---|
433 | <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/> |
---|
434 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/> |
---|
435 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/> |
---|
436 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/> |
---|
437 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/> |
---|
438 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/> |
---|
439 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/> |
---|
440 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/> |
---|
441 | <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/> |
---|
442 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/> |
---|
443 | <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/> |
---|
444 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/> |
---|
445 | <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/> |
---|
446 | <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/> |
---|
447 | <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/> |
---|
448 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/> |
---|
449 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/> |
---|
450 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/> |
---|
451 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/> |
---|
452 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/> |
---|
453 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/> |
---|
454 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/> |
---|
455 | <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/> |
---|
456 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/> |
---|
457 | <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/> |
---|
458 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/> |
---|
459 | <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/> |
---|
460 | <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/> |
---|
461 | <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/> |
---|
462 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/> |
---|
463 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/> |
---|
464 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/> |
---|
465 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/> |
---|
466 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/> |
---|
467 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/> |
---|
468 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/> |
---|
469 | <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/> |
---|
470 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/> |
---|
471 | <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/> |
---|
472 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/> |
---|
473 | <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/> |
---|
474 | <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/> |
---|
475 | <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/> |
---|
476 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/> |
---|
477 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/> |
---|
478 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/> |
---|
479 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/> |
---|
480 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/> |
---|
481 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/> |
---|
482 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/> |
---|
483 | <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/> |
---|
484 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/> |
---|
485 | <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/> |
---|
486 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/> |
---|
487 | <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/> |
---|
488 | <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/> |
---|
489 | <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/> |
---|
490 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/> |
---|
491 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/> |
---|
492 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/> |
---|
493 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/> |
---|
494 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/> |
---|
495 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/> |
---|
496 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/> |
---|
497 | <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/> |
---|
498 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/> |
---|
499 | <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/> |
---|
500 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/> |
---|
501 | <w:LsdException Locked="false" Priority="19" QFormat="true" |
---|
502 | Name="Subtle Emphasis"/> |
---|
503 | <w:LsdException Locked="false" Priority="21" QFormat="true" |
---|
504 | Name="Intense Emphasis"/> |
---|
505 | <w:LsdException Locked="false" Priority="31" QFormat="true" |
---|
506 | Name="Subtle Reference"/> |
---|
507 | <w:LsdException Locked="false" Priority="32" QFormat="true" |
---|
508 | Name="Intense Reference"/> |
---|
509 | <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/> |
---|
510 | <w:LsdException Locked="false" Priority="37" SemiHidden="true" |
---|
511 | UnhideWhenUsed="true" Name="Bibliography"/> |
---|
512 | <w:LsdException Locked="false" Priority="39" SemiHidden="true" |
---|
513 | UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/> |
---|
514 | <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/> |
---|
515 | <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/> |
---|
516 | <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/> |
---|
517 | <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/> |
---|
518 | <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/> |
---|
519 | <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/> |
---|
520 | <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/> |
---|
521 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/> |
---|
522 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/> |
---|
523 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/> |
---|
524 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/> |
---|
525 | <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/> |
---|
526 | <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/> |
---|
527 | <w:LsdException Locked="false" Priority="46" |
---|
528 | Name="Grid Table 1 Light Accent 1"/> |
---|
529 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/> |
---|
530 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/> |
---|
531 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/> |
---|
532 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/> |
---|
533 | <w:LsdException Locked="false" Priority="51" |
---|
534 | Name="Grid Table 6 Colorful Accent 1"/> |
---|
535 | <w:LsdException Locked="false" Priority="52" |
---|
536 | Name="Grid Table 7 Colorful Accent 1"/> |
---|
537 | <w:LsdException Locked="false" Priority="46" |
---|
538 | Name="Grid Table 1 Light Accent 2"/> |
---|
539 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/> |
---|
540 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/> |
---|
541 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/> |
---|
542 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/> |
---|
543 | <w:LsdException Locked="false" Priority="51" |
---|
544 | Name="Grid Table 6 Colorful Accent 2"/> |
---|
545 | <w:LsdException Locked="false" Priority="52" |
---|
546 | Name="Grid Table 7 Colorful Accent 2"/> |
---|
547 | <w:LsdException Locked="false" Priority="46" |
---|
548 | Name="Grid Table 1 Light Accent 3"/> |
---|
549 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/> |
---|
550 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/> |
---|
551 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/> |
---|
552 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/> |
---|
553 | <w:LsdException Locked="false" Priority="51" |
---|
554 | Name="Grid Table 6 Colorful Accent 3"/> |
---|
555 | <w:LsdException Locked="false" Priority="52" |
---|
556 | Name="Grid Table 7 Colorful Accent 3"/> |
---|
557 | <w:LsdException Locked="false" Priority="46" |
---|
558 | Name="Grid Table 1 Light Accent 4"/> |
---|
559 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/> |
---|
560 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/> |
---|
561 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/> |
---|
562 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/> |
---|
563 | <w:LsdException Locked="false" Priority="51" |
---|
564 | Name="Grid Table 6 Colorful Accent 4"/> |
---|
565 | <w:LsdException Locked="false" Priority="52" |
---|
566 | Name="Grid Table 7 Colorful Accent 4"/> |
---|
567 | <w:LsdException Locked="false" Priority="46" |
---|
568 | Name="Grid Table 1 Light Accent 5"/> |
---|
569 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/> |
---|
570 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/> |
---|
571 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/> |
---|
572 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/> |
---|
573 | <w:LsdException Locked="false" Priority="51" |
---|
574 | Name="Grid Table 6 Colorful Accent 5"/> |
---|
575 | <w:LsdException Locked="false" Priority="52" |
---|
576 | Name="Grid Table 7 Colorful Accent 5"/> |
---|
577 | <w:LsdException Locked="false" Priority="46" |
---|
578 | Name="Grid Table 1 Light Accent 6"/> |
---|
579 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/> |
---|
580 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/> |
---|
581 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/> |
---|
582 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/> |
---|
583 | <w:LsdException Locked="false" Priority="51" |
---|
584 | Name="Grid Table 6 Colorful Accent 6"/> |
---|
585 | <w:LsdException Locked="false" Priority="52" |
---|
586 | Name="Grid Table 7 Colorful Accent 6"/> |
---|
587 | <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/> |
---|
588 | <w:LsdException Locked="false" Priority="47" Name="List Table 2"/> |
---|
589 | <w:LsdException Locked="false" Priority="48" Name="List Table 3"/> |
---|
590 | <w:LsdException Locked="false" Priority="49" Name="List Table 4"/> |
---|
591 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/> |
---|
592 | <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/> |
---|
593 | <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/> |
---|
594 | <w:LsdException Locked="false" Priority="46" |
---|
595 | Name="List Table 1 Light Accent 1"/> |
---|
596 | <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/> |
---|
597 | <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/> |
---|
598 | <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/> |
---|
599 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/> |
---|
600 | <w:LsdException Locked="false" Priority="51" |
---|
601 | Name="List Table 6 Colorful Accent 1"/> |
---|
602 | <w:LsdException Locked="false" Priority="52" |
---|
603 | Name="List Table 7 Colorful Accent 1"/> |
---|
604 | <w:LsdException Locked="false" Priority="46" |
---|
605 | Name="List Table 1 Light Accent 2"/> |
---|
606 | <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/> |
---|
607 | <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/> |
---|
608 | <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/> |
---|
609 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/> |
---|
610 | <w:LsdException Locked="false" Priority="51" |
---|
611 | Name="List Table 6 Colorful Accent 2"/> |
---|
612 | <w:LsdException Locked="false" Priority="52" |
---|
613 | Name="List Table 7 Colorful Accent 2"/> |
---|
614 | <w:LsdException Locked="false" Priority="46" |
---|
615 | Name="List Table 1 Light Accent 3"/> |
---|
616 | <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/> |
---|
617 | <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/> |
---|
618 | <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/> |
---|
619 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/> |
---|
620 | <w:LsdException Locked="false" Priority="51" |
---|
621 | Name="List Table 6 Colorful Accent 3"/> |
---|
622 | <w:LsdException Locked="false" Priority="52" |
---|
623 | Name="List Table 7 Colorful Accent 3"/> |
---|
624 | <w:LsdException Locked="false" Priority="46" |
---|
625 | Name="List Table 1 Light Accent 4"/> |
---|
626 | <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/> |
---|
627 | <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/> |
---|
628 | <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/> |
---|
629 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/> |
---|
630 | <w:LsdException Locked="false" Priority="51" |
---|
631 | Name="List Table 6 Colorful Accent 4"/> |
---|
632 | <w:LsdException Locked="false" Priority="52" |
---|
633 | Name="List Table 7 Colorful Accent 4"/> |
---|
634 | <w:LsdException Locked="false" Priority="46" |
---|
635 | Name="List Table 1 Light Accent 5"/> |
---|
636 | <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/> |
---|
637 | <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/> |
---|
638 | <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/> |
---|
639 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/> |
---|
640 | <w:LsdException Locked="false" Priority="51" |
---|
641 | Name="List Table 6 Colorful Accent 5"/> |
---|
642 | <w:LsdException Locked="false" Priority="52" |
---|
643 | Name="List Table 7 Colorful Accent 5"/> |
---|
644 | <w:LsdException Locked="false" Priority="46" |
---|
645 | Name="List Table 1 Light Accent 6"/> |
---|
646 | <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/> |
---|
647 | <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/> |
---|
648 | <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/> |
---|
649 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/> |
---|
650 | <w:LsdException Locked="false" Priority="51" |
---|
651 | Name="List Table 6 Colorful Accent 6"/> |
---|
652 | <w:LsdException Locked="false" Priority="52" |
---|
653 | Name="List Table 7 Colorful Accent 6"/> |
---|
654 | </w:LatentStyles> |
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655 | </xml><![endif]--> |
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656 | <style> |
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657 | <!-- |
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658 | /* Font Definitions */ |
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659 | @font-face |
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660 | {font-family:"Cambria Math"; |
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661 | panose-1:2 4 5 3 5 4 6 3 2 4; |
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662 | mso-font-charset:0; |
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663 | mso-generic-font-family:roman; |
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664 | mso-font-pitch:variable; |
---|
665 | mso-font-signature:-536870145 1107305727 0 0 415 0;} |
---|
666 | @font-face |
---|
667 | {font-family:Calibri; |
---|
668 | panose-1:2 15 5 2 2 2 4 3 2 4; |
---|
669 | mso-font-charset:0; |
---|
670 | mso-generic-font-family:swiss; |
---|
671 | mso-font-pitch:variable; |
---|
672 | mso-font-signature:-536859905 -1073732485 9 0 511 0;} |
---|
673 | @font-face |
---|
674 | {font-family:Tahoma; |
---|
675 | panose-1:2 11 6 4 3 5 4 4 2 4; |
---|
676 | mso-font-charset:0; |
---|
677 | mso-generic-font-family:swiss; |
---|
678 | mso-font-pitch:variable; |
---|
679 | mso-font-signature:-520081665 -1073717157 41 0 66047 0;} |
---|
680 | /* Style Definitions */ |
---|
681 | p.MsoNormal, li.MsoNormal, div.MsoNormal |
---|
682 | {mso-style-unhide:no; |
---|
683 | mso-style-qformat:yes; |
---|
684 | mso-style-parent:""; |
---|
685 | margin:0in; |
---|
686 | margin-bottom:.0001pt; |
---|
687 | mso-pagination:widow-orphan; |
---|
688 | font-size:12.0pt; |
---|
689 | font-family:"Times New Roman",serif; |
---|
690 | mso-fareast-font-family:"Times New Roman"; |
---|
691 | mso-fareast-theme-font:minor-fareast;} |
---|
692 | h1 |
---|
693 | {mso-style-priority:9; |
---|
694 | mso-style-unhide:no; |
---|
695 | mso-style-qformat:yes; |
---|
696 | mso-style-link:"Heading 1 Char"; |
---|
697 | mso-margin-top-alt:auto; |
---|
698 | margin-right:0in; |
---|
699 | mso-margin-bottom-alt:auto; |
---|
700 | margin-left:0in; |
---|
701 | mso-pagination:widow-orphan; |
---|
702 | mso-outline-level:1; |
---|
703 | font-size:24.0pt; |
---|
704 | font-family:"Times New Roman",serif; |
---|
705 | mso-fareast-font-family:"Times New Roman"; |
---|
706 | mso-fareast-theme-font:minor-fareast; |
---|
707 | font-weight:bold;} |
---|
708 | h2 |
---|
709 | {mso-style-noshow:yes; |
---|
710 | mso-style-priority:9; |
---|
711 | mso-style-qformat:yes; |
---|
712 | mso-style-link:"Heading 2 Char"; |
---|
713 | mso-margin-top-alt:auto; |
---|
714 | margin-right:0in; |
---|
715 | mso-margin-bottom-alt:auto; |
---|
716 | margin-left:0in; |
---|
717 | mso-pagination:widow-orphan; |
---|
718 | mso-outline-level:2; |
---|
719 | font-size:18.0pt; |
---|
720 | font-family:"Times New Roman",serif; |
---|
721 | mso-fareast-font-family:"Times New Roman"; |
---|
722 | mso-fareast-theme-font:minor-fareast; |
---|
723 | font-weight:bold;} |
---|
724 | h3 |
---|
725 | {mso-style-noshow:yes; |
---|
726 | mso-style-priority:9; |
---|
727 | mso-style-qformat:yes; |
---|
728 | mso-style-link:"Heading 3 Char"; |
---|
729 | mso-margin-top-alt:auto; |
---|
730 | margin-right:0in; |
---|
731 | mso-margin-bottom-alt:auto; |
---|
732 | margin-left:0in; |
---|
733 | mso-pagination:widow-orphan; |
---|
734 | mso-outline-level:3; |
---|
735 | font-size:13.5pt; |
---|
736 | font-family:"Times New Roman",serif; |
---|
737 | mso-fareast-font-family:"Times New Roman"; |
---|
738 | mso-fareast-theme-font:minor-fareast; |
---|
739 | font-weight:bold;} |
---|
740 | h4 |
---|
741 | {mso-style-noshow:yes; |
---|
742 | mso-style-priority:9; |
---|
743 | mso-style-qformat:yes; |
---|
744 | mso-style-link:"Heading 4 Char"; |
---|
745 | mso-style-next:Normal; |
---|
746 | margin-top:10.0pt; |
---|
747 | margin-right:0in; |
---|
748 | margin-bottom:0in; |
---|
749 | margin-left:0in; |
---|
750 | margin-bottom:.0001pt; |
---|
751 | mso-pagination:widow-orphan lines-together; |
---|
752 | page-break-after:avoid; |
---|
753 | mso-outline-level:4; |
---|
754 | font-size:13.0pt; |
---|
755 | font-family:"Cambria",serif; |
---|
756 | mso-ascii-font-family:Cambria; |
---|
757 | mso-ascii-theme-font:major-latin; |
---|
758 | mso-fareast-font-family:"Times New Roman"; |
---|
759 | mso-fareast-theme-font:major-fareast; |
---|
760 | mso-hansi-font-family:Cambria; |
---|
761 | mso-hansi-theme-font:major-latin; |
---|
762 | mso-bidi-font-family:"Times New Roman"; |
---|
763 | mso-bidi-theme-font:major-bidi; |
---|
764 | color:#4F81BD; |
---|
765 | mso-themecolor:accent1; |
---|
766 | font-weight:bold; |
---|
767 | font-style:italic;} |
---|
768 | h5 |
---|
769 | {mso-style-noshow:yes; |
---|
770 | mso-style-priority:9; |
---|
771 | mso-style-qformat:yes; |
---|
772 | mso-style-link:"Heading 5 Char"; |
---|
773 | mso-margin-top-alt:auto; |
---|
774 | margin-right:0in; |
---|
775 | mso-margin-bottom-alt:auto; |
---|
776 | margin-left:0in; |
---|
777 | mso-pagination:widow-orphan; |
---|
778 | mso-outline-level:5; |
---|
779 | font-size:12.0pt; |
---|
780 | font-family:"Times New Roman",serif; |
---|
781 | mso-fareast-font-family:"Times New Roman"; |
---|
782 | mso-fareast-theme-font:minor-fareast; |
---|
783 | color:#4F4FFF; |
---|
784 | font-weight:bold;} |
---|
785 | a:link, span.MsoHyperlink |
---|
786 | {mso-style-noshow:yes; |
---|
787 | mso-style-priority:99; |
---|
788 | color:blue; |
---|
789 | text-decoration:underline; |
---|
790 | text-underline:single;} |
---|
791 | a:visited, span.MsoHyperlinkFollowed |
---|
792 | {mso-style-noshow:yes; |
---|
793 | mso-style-priority:99; |
---|
794 | color:purple; |
---|
795 | text-decoration:underline; |
---|
796 | text-underline:single;} |
---|
797 | p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap |
---|
798 | {mso-style-noshow:yes; |
---|
799 | mso-style-priority:99; |
---|
800 | mso-style-link:"Document Map Char"; |
---|
801 | margin:0in; |
---|
802 | margin-bottom:.0001pt; |
---|
803 | mso-pagination:widow-orphan; |
---|
804 | font-size:8.0pt; |
---|
805 | font-family:"Tahoma",sans-serif; |
---|
806 | mso-fareast-font-family:"Times New Roman"; |
---|
807 | mso-fareast-theme-font:minor-fareast;} |
---|
808 | p |
---|
809 | {mso-style-noshow:yes; |
---|
810 | mso-style-priority:99; |
---|
811 | mso-margin-top-alt:auto; |
---|
812 | margin-right:0in; |
---|
813 | mso-margin-bottom-alt:auto; |
---|
814 | margin-left:0in; |
---|
815 | mso-pagination:widow-orphan; |
---|
816 | font-size:12.0pt; |
---|
817 | font-family:"Times New Roman",serif; |
---|
818 | mso-fareast-font-family:"Times New Roman"; |
---|
819 | mso-fareast-theme-font:minor-fareast;} |
---|
820 | pre |
---|
821 | {mso-style-noshow:yes; |
---|
822 | mso-style-priority:99; |
---|
823 | mso-style-link:"HTML Preformatted Char"; |
---|
824 | margin:0in; |
---|
825 | margin-bottom:.0001pt; |
---|
826 | mso-pagination:widow-orphan; |
---|
827 | tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt; |
---|
828 | font-size:10.0pt; |
---|
829 | font-family:"Courier New"; |
---|
830 | mso-fareast-font-family:"Times New Roman";} |
---|
831 | p.MsoAcetate, li.MsoAcetate, div.MsoAcetate |
---|
832 | {mso-style-noshow:yes; |
---|
833 | mso-style-priority:99; |
---|
834 | mso-style-link:"Balloon Text Char"; |
---|
835 | margin:0in; |
---|
836 | margin-bottom:.0001pt; |
---|
837 | mso-pagination:widow-orphan; |
---|
838 | font-size:8.0pt; |
---|
839 | font-family:"Tahoma",sans-serif; |
---|
840 | mso-fareast-font-family:"Times New Roman"; |
---|
841 | mso-fareast-theme-font:minor-fareast;} |
---|
842 | span.MsoPlaceholderText |
---|
843 | {mso-style-noshow:yes; |
---|
844 | mso-style-priority:99; |
---|
845 | mso-style-unhide:no; |
---|
846 | color:gray;} |
---|
847 | p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing |
---|
848 | {mso-style-noshow:yes; |
---|
849 | mso-style-priority:1; |
---|
850 | mso-style-unhide:no; |
---|
851 | mso-style-qformat:yes; |
---|
852 | mso-style-parent:""; |
---|
853 | margin:0in; |
---|
854 | margin-bottom:.0001pt; |
---|
855 | mso-pagination:widow-orphan; |
---|
856 | font-size:12.0pt; |
---|
857 | font-family:"Times New Roman",serif; |
---|
858 | mso-fareast-font-family:"Times New Roman"; |
---|
859 | mso-fareast-theme-font:minor-fareast;} |
---|
860 | p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph |
---|
861 | {mso-style-noshow:yes; |
---|
862 | mso-style-priority:34; |
---|
863 | mso-style-unhide:no; |
---|
864 | mso-style-qformat:yes; |
---|
865 | margin-top:0in; |
---|
866 | margin-right:0in; |
---|
867 | margin-bottom:0in; |
---|
868 | margin-left:.5in; |
---|
869 | margin-bottom:.0001pt; |
---|
870 | mso-add-space:auto; |
---|
871 | mso-pagination:widow-orphan; |
---|
872 | font-size:12.0pt; |
---|
873 | font-family:"Times New Roman",serif; |
---|
874 | mso-fareast-font-family:"Times New Roman"; |
---|
875 | mso-fareast-theme-font:minor-fareast;} |
---|
876 | p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst |
---|
877 | {mso-style-noshow:yes; |
---|
878 | mso-style-priority:34; |
---|
879 | mso-style-unhide:no; |
---|
880 | mso-style-qformat:yes; |
---|
881 | mso-style-type:export-only; |
---|
882 | margin-top:0in; |
---|
883 | margin-right:0in; |
---|
884 | margin-bottom:0in; |
---|
885 | margin-left:.5in; |
---|
886 | margin-bottom:.0001pt; |
---|
887 | mso-add-space:auto; |
---|
888 | mso-pagination:widow-orphan; |
---|
889 | font-size:12.0pt; |
---|
890 | font-family:"Times New Roman",serif; |
---|
891 | mso-fareast-font-family:"Times New Roman"; |
---|
892 | mso-fareast-theme-font:minor-fareast;} |
---|
893 | p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle |
---|
894 | {mso-style-noshow:yes; |
---|
895 | mso-style-priority:34; |
---|
896 | mso-style-unhide:no; |
---|
897 | mso-style-qformat:yes; |
---|
898 | mso-style-type:export-only; |
---|
899 | margin-top:0in; |
---|
900 | margin-right:0in; |
---|
901 | margin-bottom:0in; |
---|
902 | margin-left:.5in; |
---|
903 | margin-bottom:.0001pt; |
---|
904 | mso-add-space:auto; |
---|
905 | mso-pagination:widow-orphan; |
---|
906 | font-size:12.0pt; |
---|
907 | font-family:"Times New Roman",serif; |
---|
908 | mso-fareast-font-family:"Times New Roman"; |
---|
909 | mso-fareast-theme-font:minor-fareast;} |
---|
910 | p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast |
---|
911 | {mso-style-noshow:yes; |
---|
912 | mso-style-priority:34; |
---|
913 | mso-style-unhide:no; |
---|
914 | mso-style-qformat:yes; |
---|
915 | mso-style-type:export-only; |
---|
916 | margin-top:0in; |
---|
917 | margin-right:0in; |
---|
918 | margin-bottom:0in; |
---|
919 | margin-left:.5in; |
---|
920 | margin-bottom:.0001pt; |
---|
921 | mso-add-space:auto; |
---|
922 | mso-pagination:widow-orphan; |
---|
923 | font-size:12.0pt; |
---|
924 | font-family:"Times New Roman",serif; |
---|
925 | mso-fareast-font-family:"Times New Roman"; |
---|
926 | mso-fareast-theme-font:minor-fareast;} |
---|
927 | span.MsoIntenseReference |
---|
928 | {mso-style-priority:32; |
---|
929 | mso-style-unhide:no; |
---|
930 | mso-style-qformat:yes; |
---|
931 | font-variant:small-caps; |
---|
932 | color:#C0504D; |
---|
933 | mso-themecolor:accent2; |
---|
934 | letter-spacing:.25pt; |
---|
935 | font-weight:bold; |
---|
936 | text-decoration:underline; |
---|
937 | text-underline:single;} |
---|
938 | span.Heading1Char |
---|
939 | {mso-style-name:"Heading 1 Char"; |
---|
940 | mso-style-priority:9; |
---|
941 | mso-style-unhide:no; |
---|
942 | mso-style-locked:yes; |
---|
943 | mso-style-link:"Heading 1"; |
---|
944 | mso-ansi-font-size:24.0pt; |
---|
945 | mso-bidi-font-size:24.0pt; |
---|
946 | font-family:"Times New Roman",serif; |
---|
947 | mso-ascii-font-family:"Times New Roman"; |
---|
948 | mso-fareast-font-family:"Times New Roman"; |
---|
949 | mso-fareast-theme-font:minor-fareast; |
---|
950 | mso-hansi-font-family:"Times New Roman"; |
---|
951 | mso-bidi-font-family:"Times New Roman"; |
---|
952 | mso-font-kerning:18.0pt; |
---|
953 | font-weight:bold;} |
---|
954 | span.Heading2Char |
---|
955 | {mso-style-name:"Heading 2 Char"; |
---|
956 | mso-style-noshow:yes; |
---|
957 | mso-style-priority:9; |
---|
958 | mso-style-unhide:no; |
---|
959 | mso-style-locked:yes; |
---|
960 | mso-style-link:"Heading 2"; |
---|
961 | mso-ansi-font-size:18.0pt; |
---|
962 | mso-bidi-font-size:18.0pt; |
---|
963 | font-family:"Times New Roman",serif; |
---|
964 | mso-ascii-font-family:"Times New Roman"; |
---|
965 | mso-fareast-font-family:"Times New Roman"; |
---|
966 | mso-fareast-theme-font:minor-fareast; |
---|
967 | mso-hansi-font-family:"Times New Roman"; |
---|
968 | mso-bidi-font-family:"Times New Roman"; |
---|
969 | font-weight:bold;} |
---|
970 | span.Heading3Char |
---|
971 | {mso-style-name:"Heading 3 Char"; |
---|
972 | mso-style-noshow:yes; |
---|
973 | mso-style-priority:9; |
---|
974 | mso-style-unhide:no; |
---|
975 | mso-style-locked:yes; |
---|
976 | mso-style-link:"Heading 3"; |
---|
977 | mso-ansi-font-size:13.5pt; |
---|
978 | mso-bidi-font-size:13.5pt; |
---|
979 | font-family:"Times New Roman",serif; |
---|
980 | mso-ascii-font-family:"Times New Roman"; |
---|
981 | mso-fareast-font-family:"Times New Roman"; |
---|
982 | mso-fareast-theme-font:minor-fareast; |
---|
983 | mso-hansi-font-family:"Times New Roman"; |
---|
984 | mso-bidi-font-family:"Times New Roman"; |
---|
985 | font-weight:bold;} |
---|
986 | span.Heading4Char |
---|
987 | {mso-style-name:"Heading 4 Char"; |
---|
988 | mso-style-noshow:yes; |
---|
989 | mso-style-priority:9; |
---|
990 | mso-style-unhide:no; |
---|
991 | mso-style-locked:yes; |
---|
992 | mso-style-link:"Heading 4"; |
---|
993 | mso-ansi-font-size:13.0pt; |
---|
994 | mso-bidi-font-size:13.0pt; |
---|
995 | font-family:"Cambria",serif; |
---|
996 | mso-ascii-font-family:Cambria; |
---|
997 | mso-ascii-theme-font:major-latin; |
---|
998 | mso-fareast-font-family:"Times New Roman"; |
---|
999 | mso-fareast-theme-font:major-fareast; |
---|
1000 | mso-hansi-font-family:Cambria; |
---|
1001 | mso-hansi-theme-font:major-latin; |
---|
1002 | mso-bidi-font-family:"Times New Roman"; |
---|
1003 | mso-bidi-theme-font:major-bidi; |
---|
1004 | color:#4F81BD; |
---|
1005 | mso-themecolor:accent1; |
---|
1006 | font-weight:bold; |
---|
1007 | font-style:italic;} |
---|
1008 | span.Heading5Char |
---|
1009 | {mso-style-name:"Heading 5 Char"; |
---|
1010 | mso-style-noshow:yes; |
---|
1011 | mso-style-priority:9; |
---|
1012 | mso-style-unhide:no; |
---|
1013 | mso-style-locked:yes; |
---|
1014 | mso-style-link:"Heading 5"; |
---|
1015 | mso-ansi-font-size:12.0pt; |
---|
1016 | mso-bidi-font-size:12.0pt; |
---|
1017 | font-family:"Times New Roman",serif; |
---|
1018 | mso-ascii-font-family:"Times New Roman"; |
---|
1019 | mso-fareast-font-family:"Times New Roman"; |
---|
1020 | mso-fareast-theme-font:minor-fareast; |
---|
1021 | mso-hansi-font-family:"Times New Roman"; |
---|
1022 | mso-bidi-font-family:"Times New Roman"; |
---|
1023 | color:#4F4FFF; |
---|
1024 | font-weight:bold;} |
---|
1025 | span.HTMLPreformattedChar |
---|
1026 | {mso-style-name:"HTML Preformatted Char"; |
---|
1027 | mso-style-noshow:yes; |
---|
1028 | mso-style-priority:99; |
---|
1029 | mso-style-unhide:no; |
---|
1030 | mso-style-locked:yes; |
---|
1031 | mso-style-link:"HTML Preformatted"; |
---|
1032 | font-family:"Courier New"; |
---|
1033 | mso-ascii-font-family:"Courier New"; |
---|
1034 | mso-fareast-font-family:"Times New Roman"; |
---|
1035 | mso-hansi-font-family:"Courier New"; |
---|
1036 | mso-bidi-font-family:"Courier New";} |
---|
1037 | p.msonormal0, li.msonormal0, div.msonormal0 |
---|
1038 | {mso-style-name:msonormal; |
---|
1039 | mso-style-noshow:yes; |
---|
1040 | mso-style-priority:99; |
---|
1041 | mso-style-unhide:no; |
---|
1042 | mso-margin-top-alt:auto; |
---|
1043 | margin-right:0in; |
---|
1044 | mso-margin-bottom-alt:auto; |
---|
1045 | margin-left:0in; |
---|
1046 | mso-pagination:widow-orphan; |
---|
1047 | font-size:12.0pt; |
---|
1048 | font-family:"Times New Roman",serif; |
---|
1049 | mso-fareast-font-family:"Times New Roman"; |
---|
1050 | mso-fareast-theme-font:minor-fareast;} |
---|
1051 | span.DocumentMapChar |
---|
1052 | {mso-style-name:"Document Map Char"; |
---|
1053 | mso-style-noshow:yes; |
---|
1054 | mso-style-priority:99; |
---|
1055 | mso-style-unhide:no; |
---|
1056 | mso-style-locked:yes; |
---|
1057 | mso-style-link:"Document Map"; |
---|
1058 | mso-ansi-font-size:8.0pt; |
---|
1059 | mso-bidi-font-size:8.0pt; |
---|
1060 | font-family:"Tahoma",sans-serif; |
---|
1061 | mso-ascii-font-family:Tahoma; |
---|
1062 | mso-fareast-font-family:"Times New Roman"; |
---|
1063 | mso-fareast-theme-font:minor-fareast; |
---|
1064 | mso-hansi-font-family:Tahoma; |
---|
1065 | mso-bidi-font-family:Tahoma;} |
---|
1066 | span.BalloonTextChar |
---|
1067 | {mso-style-name:"Balloon Text Char"; |
---|
1068 | mso-style-noshow:yes; |
---|
1069 | mso-style-priority:99; |
---|
1070 | mso-style-unhide:no; |
---|
1071 | mso-style-locked:yes; |
---|
1072 | mso-style-link:"Balloon Text"; |
---|
1073 | mso-ansi-font-size:8.0pt; |
---|
1074 | mso-bidi-font-size:8.0pt; |
---|
1075 | font-family:"Tahoma",sans-serif; |
---|
1076 | mso-ascii-font-family:Tahoma; |
---|
1077 | mso-fareast-font-family:"Times New Roman"; |
---|
1078 | mso-fareast-theme-font:minor-fareast; |
---|
1079 | mso-hansi-font-family:Tahoma; |
---|
1080 | mso-bidi-font-family:Tahoma;} |
---|
1081 | span.SpellE |
---|
1082 | {mso-style-name:""; |
---|
1083 | mso-spl-e:yes;} |
---|
1084 | span.GramE |
---|
1085 | {mso-style-name:""; |
---|
1086 | mso-gram-e:yes;} |
---|
1087 | .MsoChpDefault |
---|
1088 | {mso-style-type:export-only; |
---|
1089 | mso-default-props:yes; |
---|
1090 | font-size:10.0pt; |
---|
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1307 | |
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1308 | <div class=WordSection1> |
---|
1309 | |
---|
1310 | <h1><strong><span style='mso-bidi-font-weight:normal'>Laboratory X-ray Powder |
---|
1311 | Data - <span class=SpellE>Fluroapatite</span></span><o:p></o:p></strong></h1> |
---|
1312 | |
---|
1313 | <p class=MsoNormal>In this tutorial you will refine the structure of <span |
---|
1314 | class=SpellE>fluoroapatite</span>, <span class=GramE>Ca<sub>5</sub>F(</span>PO<sub>4</sub>)<sub>3</sub>, |
---|
1315 | using constant wavelength laboratory X-ray powder diffraction data. At the |
---|
1316 | completion of the refinement you will then prepare a drawing of the <span |
---|
1317 | class=SpellE>fluoroapatite</span> structure. The structure is hexagonal with |
---|
1318 | four different kinds of atoms spread over seven different sites. The data was |
---|
1319 | taken on a conventional Bragg-Brentano powder diffractometer using <span |
---|
1320 | class=SpellE>CuK</span><sub><span style='font-family:Symbol'>a</span></sub> |
---|
1321 | radiation.</p> |
---|
1322 | |
---|
1323 | <p class=MsoNormal>If you have not done so already, start GSAS-II.</p> |
---|
1324 | |
---|
1325 | <p class=MsoNormal>We suggest that you do the <b style='mso-bidi-font-weight: |
---|
1326 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1327 | minor-latin;mso-hansi-theme-font:minor-latin'>Neutron CW Powder Data</span></b> |
---|
1328 | exercise first before doing this one. Some things are covered there in more |
---|
1329 | detail that we will not cover here.</p> |
---|
1330 | |
---|
1331 | <h2>Step 1: read in the data file</h2> |
---|
1332 | |
---|
1333 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span |
---|
1334 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
---|
1335 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use |
---|
1336 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1337 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
1338 | minor-latin'>Import/Import Powder Data/from GSAS powder data file</span></b> |
---|
1339 | menu item to read the data file into GSAS-II. This read option is set to read |
---|
1340 | any of the powder data formats (except neutron TOF time map files) defined for |
---|
1341 | GSAS (angles in <span class=SpellE>centidegrees</span>). The <span |
---|
1342 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1343 | "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1344 | minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format |
---|
1345 | (angles in degrees) used by <span class=SpellE>Topas</span>, etc. can also be |
---|
1346 | read via the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1347 | "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1348 | minor-latin;mso-bidi-theme-font:minor-latin'>Import/Import Powder Data</span></b> |
---|
1349 | menus.<span style='mso-spacerun:yes'> </span>Change the file directory to <span |
---|
1350 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1351 | "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1352 | minor-latin;mso-bidi-theme-font:minor-latin'>LabData</span></b></span><b |
---|
1353 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1354 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
1355 | minor-latin'>/data</span></b><span style='font-family:"Calibri",sans-serif; |
---|
1356 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
1357 | minor-latin'> to find the file; you will need to change the file type to <b |
---|
1358 | style='mso-bidi-font-weight:normal'>any file (*.*)</b> to find the desired |
---|
1359 | file.</span></p> |
---|
1360 | |
---|
1361 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span |
---|
1362 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
---|
1363 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
---|
1364 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1365 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
1366 | minor-latin'>FAP.XRA</span></b><span style='font-family:"Calibri",sans-serif; |
---|
1367 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
1368 | minor-latin'> data</span> file in the first dialog and press <b |
---|
1369 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1370 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
1371 | minor-latin'>Open</span></b>. There will be a Dialog box asking <span |
---|
1372 | class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1373 | "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1374 | minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b |
---|
1375 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1376 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
1377 | minor-latin'> this the file you want?</span></b> Press <span class=GramE><b |
---|
1378 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1379 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
1380 | minor-latin'>Yes</span></b></span> button to proceed.</p> |
---|
1381 | |
---|
1382 | <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span |
---|
1383 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
---|
1384 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
---|
1385 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1386 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
1387 | minor-latin'>INST_XRY.PRM</span></b> instrument parameter file in the second |
---|
1388 | dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1389 | "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1390 | minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.</p> |
---|
1391 | |
---|
1392 | <p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span |
---|
1393 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1394 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data |
---|
1395 | tree</span></b> window will have several entries and the plot window will show |
---|
1396 | the powder pattern</p> |
---|
1397 | |
---|
1398 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype |
---|
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1422 | src="Laboratory%20X_files/image001.png" v:shapes="Picture_x0020_6"><![endif]></span></p> |
---|
1423 | |
---|
1424 | <h2>Step 2: Create the phase</h2> |
---|
1425 | |
---|
1426 | <p class=MsoNormal>For this step we will take advantage of having an old GSAS |
---|
1427 | experiment file with all the parameters for <span class=SpellE>fluroapatite</span> |
---|
1428 | otherwise youll have to follow the steps used for the <a |
---|
1429 | href="Neutron%20CW%20Powder%20Data.htm">CW neutron example on garnet</a> with |
---|
1430 | the following information:</p> |
---|
1431 | |
---|
1432 | <p class=MsoNormal>Phase name = <span class=SpellE>fap</span>, Space group = |
---|
1433 | P 63/m, unit cell a = 9.372, c = 6.886</p> |
---|
1434 | |
---|
1435 | <p class=MsoNormal>Atom coordinates:</p> |
---|
1436 | |
---|
1437 | <table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0 |
---|
1438 | style='margin-left:30.2pt;border-collapse:collapse;border:none;mso-border-alt: |
---|
1439 | solid windowtext .5pt;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'> |
---|
1440 | <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes'> |
---|
1441 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
---|
1442 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1443 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
---|
1444 | mso-add-space:auto;text-align:center'>TYPE</p> |
---|
1445 | </td> |
---|
1446 | <td width=120 valign=top style='width:1.25in;border:solid windowtext 1.0pt; |
---|
1447 | border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt: |
---|
1448 | solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1449 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1450 | mso-add-space:auto;text-align:center'>X</p> |
---|
1451 | </td> |
---|
1452 | <td width=126 valign=top style='width:94.5pt;border:solid windowtext 1.0pt; |
---|
1453 | border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt: |
---|
1454 | solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1455 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1456 | mso-add-space:auto;text-align:center'>Y</p> |
---|
1457 | </td> |
---|
1458 | <td width=114 valign=top style='width:85.5pt;border:solid windowtext 1.0pt; |
---|
1459 | border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt: |
---|
1460 | solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1461 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
---|
1462 | mso-add-space:auto;text-align:center'>Z</p> |
---|
1463 | </td> |
---|
1464 | </tr> |
---|
1465 | <tr style='mso-yfti-irow:1'> |
---|
1466 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
---|
1467 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
---|
1468 | padding:0in 5.4pt 0in 5.4pt'> |
---|
1469 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
---|
1470 | mso-add-space:auto;text-align:center'>Ca</p> |
---|
1471 | </td> |
---|
1472 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
---|
1473 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1474 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1475 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1476 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1477 | mso-add-space:auto;text-align:center'>0.333333</p> |
---|
1478 | </td> |
---|
1479 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
---|
1480 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1481 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1482 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1483 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1484 | mso-add-space:auto;text-align:center'>0.666667</p> |
---|
1485 | </td> |
---|
1486 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
---|
1487 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1488 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1489 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1490 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
---|
1491 | mso-add-space:auto;text-align:center'>0.001</p> |
---|
1492 | </td> |
---|
1493 | </tr> |
---|
1494 | <tr style='mso-yfti-irow:2'> |
---|
1495 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
---|
1496 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
---|
1497 | padding:0in 5.4pt 0in 5.4pt'> |
---|
1498 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
---|
1499 | mso-add-space:auto;text-align:center'>Ca</p> |
---|
1500 | </td> |
---|
1501 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
---|
1502 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1503 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1504 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1505 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1506 | mso-add-space:auto;text-align:center'>0.242</p> |
---|
1507 | </td> |
---|
1508 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
---|
1509 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1510 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1511 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1512 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1513 | mso-add-space:auto;text-align:center'>0.992</p> |
---|
1514 | </td> |
---|
1515 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
---|
1516 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1517 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1518 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1519 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
---|
1520 | mso-add-space:auto;text-align:center'>0.25</p> |
---|
1521 | </td> |
---|
1522 | </tr> |
---|
1523 | <tr style='mso-yfti-irow:3'> |
---|
1524 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
---|
1525 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
---|
1526 | padding:0in 5.4pt 0in 5.4pt'> |
---|
1527 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
---|
1528 | mso-add-space:auto;text-align:center'>P</p> |
---|
1529 | </td> |
---|
1530 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
---|
1531 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1532 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1533 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1534 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1535 | mso-add-space:auto;text-align:center'>0.397</p> |
---|
1536 | </td> |
---|
1537 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
---|
1538 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1539 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1540 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1541 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1542 | mso-add-space:auto;text-align:center'>0.367</p> |
---|
1543 | </td> |
---|
1544 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
---|
1545 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1546 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1547 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1548 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
---|
1549 | mso-add-space:auto;text-align:center'>0.25</p> |
---|
1550 | </td> |
---|
1551 | </tr> |
---|
1552 | <tr style='mso-yfti-irow:4'> |
---|
1553 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
---|
1554 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
---|
1555 | padding:0in 5.4pt 0in 5.4pt'> |
---|
1556 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
---|
1557 | mso-add-space:auto;text-align:center'>F</p> |
---|
1558 | </td> |
---|
1559 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
---|
1560 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1561 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1562 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1563 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1564 | mso-add-space:auto;text-align:center'>0.0</p> |
---|
1565 | </td> |
---|
1566 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
---|
1567 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1568 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1569 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1570 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1571 | mso-add-space:auto;text-align:center'>0.0</p> |
---|
1572 | </td> |
---|
1573 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
---|
1574 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1575 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1576 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1577 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
---|
1578 | mso-add-space:auto;text-align:center'>0.25</p> |
---|
1579 | </td> |
---|
1580 | </tr> |
---|
1581 | <tr style='mso-yfti-irow:5'> |
---|
1582 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
---|
1583 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
---|
1584 | padding:0in 5.4pt 0in 5.4pt'> |
---|
1585 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
---|
1586 | mso-add-space:auto;text-align:center'>O</p> |
---|
1587 | </td> |
---|
1588 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
---|
1589 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1590 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1591 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1592 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1593 | mso-add-space:auto;text-align:center'>0.325</p> |
---|
1594 | </td> |
---|
1595 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
---|
1596 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1597 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1598 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1599 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1600 | mso-add-space:auto;text-align:center'>0.485</p> |
---|
1601 | </td> |
---|
1602 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
---|
1603 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1604 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1605 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1606 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
---|
1607 | mso-add-space:auto;text-align:center'>0.25</p> |
---|
1608 | </td> |
---|
1609 | </tr> |
---|
1610 | <tr style='mso-yfti-irow:6'> |
---|
1611 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
---|
1612 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
---|
1613 | padding:0in 5.4pt 0in 5.4pt'> |
---|
1614 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
---|
1615 | mso-add-space:auto;text-align:center'>O</p> |
---|
1616 | </td> |
---|
1617 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
---|
1618 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1619 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1620 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1621 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1622 | mso-add-space:auto;text-align:center'>0.591</p> |
---|
1623 | </td> |
---|
1624 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
---|
1625 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1626 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1627 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1628 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1629 | mso-add-space:auto;text-align:center'>0.469</p> |
---|
1630 | </td> |
---|
1631 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
---|
1632 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1633 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1634 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1635 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
---|
1636 | mso-add-space:auto;text-align:center'>0.25</p> |
---|
1637 | </td> |
---|
1638 | </tr> |
---|
1639 | <tr style='mso-yfti-irow:7;mso-yfti-lastrow:yes'> |
---|
1640 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
---|
1641 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
---|
1642 | padding:0in 5.4pt 0in 5.4pt'> |
---|
1643 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
---|
1644 | mso-add-space:auto;text-align:center'>O</p> |
---|
1645 | </td> |
---|
1646 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
---|
1647 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1648 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1649 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1650 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1651 | mso-add-space:auto;text-align:center'>0.340</p> |
---|
1652 | </td> |
---|
1653 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
---|
1654 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1655 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1656 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1657 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
---|
1658 | mso-add-space:auto;text-align:center'>0.258</p> |
---|
1659 | </td> |
---|
1660 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
---|
1661 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
---|
1662 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
---|
1663 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
---|
1664 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
---|
1665 | mso-add-space:auto;text-align:center'>0.07</p> |
---|
1666 | </td> |
---|
1667 | </tr> |
---|
1668 | </table> |
---|
1669 | |
---|
1670 | <p class=MsoNormal>To import the <span class=SpellE>fluroapatite</span> phase |
---|
1671 | information from the file FAP.EXP use the <b style='mso-bidi-font-weight:normal'><span |
---|
1672 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1673 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import/Import |
---|
1674 | Phase </span></b>menu to see a pulldown menu. Select <b style='mso-bidi-font-weight: |
---|
1675 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1676 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>from |
---|
1677 | GSAS .EXP file. </span></b>The file selection dialog will still be set to the |
---|
1678 | directory the data was found; click on <b style='mso-bidi-font-weight:normal'><span |
---|
1679 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1680 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b> |
---|
1681 | and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1682 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
1683 | minor-latin'>Open</span></b> to open it. You will see an <span class=GramE><b |
---|
1684 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1685 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is</span></b></span><b |
---|
1686 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1687 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> this the |
---|
1688 | file you want?</span></b> <span class=GramE>dialog</span>; press <b |
---|
1689 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1690 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b> |
---|
1691 | to proceed. A small dialog box with a phase name of <span class=SpellE><b |
---|
1692 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1693 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
1694 | minor-latin'>fap</span></b></span> will appear. We didnt change it so press <b |
---|
1695 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1696 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
1697 | minor-latin'>OK</span></b> to accept it. Next an <b style='mso-bidi-font-weight: |
---|
1698 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1699 | minor-latin;mso-hansi-theme-font:minor-latin'>Add histogram(s)</span></b> |
---|
1700 | dialog will appear; select the <b style='mso-bidi-font-weight:normal'><span |
---|
1701 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1702 | mso-hansi-theme-font:minor-latin'>PWDR FAP.XRA</span></b> item and press <b |
---|
1703 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1704 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.</p> |
---|
1705 | |
---|
1706 | <h2>Step 3 First view of the general phase information</h2> |
---|
1707 | |
---|
1708 | <p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span |
---|
1709 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1710 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data |
---|
1711 | tree</span></b> should now have a <b style='mso-bidi-font-weight:normal'><span |
---|
1712 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1713 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase</span></b> |
---|
1714 | entry of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
---|
1715 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1716 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap</span></b></span>; |
---|
1717 | the <span class=SpellE>fap</span> phase information will be shown</p> |
---|
1718 | |
---|
1719 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1720 | id="Picture_x0020_22" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:468pt; |
---|
1721 | height:300.75pt;visibility:visible;mso-wrap-style:square'> |
---|
1722 | <v:imagedata src="Laboratory%20X_files/image022.png" o:title=""/> |
---|
1723 | </v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401 |
---|
1724 | src="Laboratory%20X_files/image002.png" v:shapes="Picture_x0020_22"><![endif]></span></p> |
---|
1725 | |
---|
1726 | <p class=MsoNormal>You can see that the number of each kind of atom gives 2 |
---|
1727 | formula units per cell. The <b style='mso-bidi-font-weight:normal'><span |
---|
1728 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1729 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b> |
---|
1730 | tab will show the sample broadening information, etc. associated with the |
---|
1731 | powder data set we just loaded.</p> |
---|
1732 | |
---|
1733 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1734 | id="Picture_x0020_3" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468pt; |
---|
1735 | height:300.75pt;visibility:visible;mso-wrap-style:square'> |
---|
1736 | <v:imagedata src="Laboratory%20X_files/image028.png" o:title=""/> |
---|
1737 | </v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401 |
---|
1738 | src="Laboratory%20X_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p> |
---|
1739 | |
---|
1740 | <p class=MsoNormal>We will return to this window later when we consider the |
---|
1741 | effect of crystallite size and <span class=SpellE>mustrain</span> broadening.</p> |
---|
1742 | |
---|
1743 | <h2>Step 4: Adjust background parameterization</h2> |
---|
1744 | |
---|
1745 | <p class=MsoNormal>You may have noticed that the background in this powder |
---|
1746 | pattern rises significantly at low angles; there is also a less apparent rise |
---|
1747 | at the high angle end as well. The default background function doesnt handle |
---|
1748 | this very well so find the <b style='mso-bidi-font-weight:normal'><span |
---|
1749 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1750 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b> |
---|
1751 | item under <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1752 | "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1753 | minor-latin;mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1</span></b> in |
---|
1754 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1755 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
1756 | minor-latin'>GSAS-II data tree</span></b> and press it. The <b |
---|
1757 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1758 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
1759 | minor-latin'>Background</span></b> window will appear</p> |
---|
1760 | |
---|
1761 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1762 | id="Picture_x0020_21" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:246.75pt; |
---|
1763 | height:160.5pt;visibility:visible;mso-wrap-style:square'> |
---|
1764 | <v:imagedata src="Laboratory%20X_files/image004.png" o:title=""/> |
---|
1765 | </v:shape><![endif]--><![if !vml]><img border=0 width=329 height=214 |
---|
1766 | src="Laboratory%20X_files/image024.png" v:shapes="Picture_x0020_21"><![endif]></span></p> |
---|
1767 | |
---|
1768 | <p class=MsoNormal>Change the background function to <b style='mso-bidi-font-weight: |
---|
1769 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1770 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>log |
---|
1771 | interpolate</span></b> and the number of coefficients to <b style='mso-bidi-font-weight: |
---|
1772 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1773 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>9. |
---|
1774 | </span></b>This will put background points at the two limits and at equal |
---|
1775 | spaces in <span class=GramE>log(</span>2<span style='font-family:Symbol'>Q</span>) |
---|
1776 | in between so there are more where the background is changing most rapidly. A |
---|
1777 | linear interpolation is then used to compute the background for all points in |
---|
1778 | the pattern during the Rietveld refinement.</p> |
---|
1779 | |
---|
1780 | <h2>Step 5 1<sup>st</sup> Rietveld refinement</h2> |
---|
1781 | |
---|
1782 | <p class=MsoNormal>You are now ready for the 1<sup>st</sup> Rietveld |
---|
1783 | refinement; the histogram scale (found in <b style='mso-bidi-font-weight:normal'><span |
---|
1784 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1785 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample |
---|
1786 | Parameters</span></b>) and background will be refined. Press <b |
---|
1787 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1788 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
1789 | minor-latin'>Calculate/Refine</span></b> in the <b style='mso-bidi-font-weight: |
---|
1790 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1791 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II |
---|
1792 | data tree</span></b> menu. You will be asked for a project file name, we used <span |
---|
1793 | class=SpellE>f<b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1794 | "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1795 | minor-latin;mso-bidi-theme-font:minor-latin'>ap</span></b></span> and made the |
---|
1796 | file <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
---|
1797 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1798 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap.gpx</span></b></span>. |
---|
1799 | The refinement proceeds and when complete (<span class=SpellE>Rwp</span> |
---|
1800 | ~45.2%) a small dialog box will appear asking <b style='mso-bidi-font-weight: |
---|
1801 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1802 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Load |
---|
1803 | new result?</span></b> Press <b style='mso-bidi-font-weight:normal'><span |
---|
1804 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1805 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>; |
---|
1806 | the windows will be updated and a new plot is displayed.</p> |
---|
1807 | |
---|
1808 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1809 | id="_x0000_i1040" type="#_x0000_t75" style='width:525pt;height:450pt; |
---|
1810 | visibility:visible;mso-wrap-style:square'> |
---|
1811 | <v:imagedata src="Laboratory%20X_files/image005.png" o:title=""/> |
---|
1812 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
---|
1813 | src="Laboratory%20X_files/image005.png" v:shapes="_x0000_i1040"><![endif]></span></p> |
---|
1814 | |
---|
1815 | <p class=MsoNormal>Expanding the plot shows that much of the difference is that |
---|
1816 | the calculated peaks are out of place. This is due to lattice parameters and |
---|
1817 | also that in this Bragg-Brentano experiment the sample position is offset from the |
---|
1818 | focusing circle. <b style='mso-bidi-font-weight:normal'>Important</b>: this is |
---|
1819 | the most likely reason for peaks displacement errors in laboratory data, not |
---|
1820 | the zero point. The lattice parameter flag is on the <b style='mso-bidi-font-weight: |
---|
1821 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1822 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> |
---|
1823 | tab for the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1824 | "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1825 | minor-latin;mso-bidi-theme-font:minor-latin'>Phase</span></b> <span |
---|
1826 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1827 | "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1828 | minor-latin;mso-bidi-theme-font:minor-latin'>fap</span></b></span> and the |
---|
1829 | sample displacement is found on the <b style='mso-bidi-font-weight:normal'><span |
---|
1830 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1831 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample Parameters</span></b> |
---|
1832 | item under <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1833 | "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1834 | minor-latin;mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1 </span></b>in |
---|
1835 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1836 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
1837 | minor-latin'>GSAS-II data tree</span></b>. Go to both places and set those |
---|
1838 | flags; make sure that the <b style='mso-bidi-font-weight:normal'><span |
---|
1839 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1840 | mso-hansi-theme-font:minor-latin'>Diffractometer type</span></b> is <b |
---|
1841 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1842 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Bragg-Brentano</span></b>.</p> |
---|
1843 | |
---|
1844 | <h2>Step 6 2<sup>nd</sup> Rietveld refinement</h2> |
---|
1845 | |
---|
1846 | <p class=MsoNormal>Now do the Rietveld refinement by <b style='mso-bidi-font-weight: |
---|
1847 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1848 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> |
---|
1849 | menu on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1850 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
1851 | minor-latin'>GSAS-II data tree</span></b> window. The plot will be</p> |
---|
1852 | |
---|
1853 | <p class=MsoNormal><!--[if gte vml 1]><v:shapetype id="_x0000_t202" |
---|
1854 | coordsize="21600,21600" o:spt="202" path="m,l,21600r21600,l21600,xe"> |
---|
1855 | <v:stroke joinstyle="miter"/> |
---|
1856 | <v:path gradientshapeok="t" o:connecttype="rect"/> |
---|
1857 | </v:shapetype><v:shape id="Text_x0020_Box_x0020_2" o:spid="_x0000_s1026" |
---|
1858 | type="#_x0000_t202" style='position:absolute;margin-left:238.5pt;margin-top:86.25pt; |
---|
1859 | width:186pt;height:160.5pt;z-index:251659264;visibility:visible; |
---|
1860 | mso-wrap-style:square;mso-width-percent:0;mso-height-percent:0; |
---|
1861 | mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
---|
1862 | mso-wrap-distance-bottom:0;mso-position-horizontal:absolute; |
---|
1863 | mso-position-horizontal-relative:text;mso-position-vertical:absolute; |
---|
1864 | mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0; |
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1865 | mso-width-relative:margin;mso-height-relative:margin;v-text-anchor:top' |
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1895 | ZXYueG1sUEsFBgAAAAAEAAQA8wAAAIgFAAAAAA== |
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1896 | " stroked="f"/><![endif]--><![if !vml]><span style='mso-ignore:vglayout; |
---|
1897 | position:absolute;z-index:251659264;margin-left:318px;margin-top:115px; |
---|
1898 | width:252px;height:218px'> |
---|
1899 | |
---|
1900 | <table cellpadding=0 cellspacing=0> |
---|
1901 | <tr> |
---|
1902 | <td width=252 height=218 bgcolor=white style='vertical-align:top;background: |
---|
1903 | white'><![endif]><![if !mso]><span style='position:absolute;mso-ignore:vglayout; |
---|
1904 | z-index:251659264'> |
---|
1905 | <table cellpadding=0 cellspacing=0 width="100%"> |
---|
1906 | <tr> |
---|
1907 | <td><![endif]> |
---|
1908 | <div v:shape="Text_x0020_Box_x0020_2" style='padding:3.6pt 7.2pt 3.6pt 7.2pt' |
---|
1909 | class=shape> |
---|
1910 | <p class=MsoNormal><span style='font-size:10.0pt;font-family:"Calibri",sans-serif; |
---|
1911 | mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri; |
---|
1912 | mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin; |
---|
1913 | mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi; |
---|
1914 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_i1025" |
---|
1915 | type="#_x0000_t75" style='width:125.25pt;height:145.5pt;visibility:visible; |
---|
1916 | mso-wrap-style:square'> |
---|
1917 | <v:imagedata src="Laboratory%20X_files/image006.png" o:title="" croptop="12233f" |
---|
1918 | cropbottom="8083f" cropleft="21159f" cropright="21533f"/> |
---|
1919 | </v:shape><![endif]--><![if !vml]><img width=167 height=194 |
---|
1920 | src="Laboratory%20X_files/image025.png" v:shapes="Picture_x0020_19"><![endif]></span></p> |
---|
1921 | </div> |
---|
1922 | <![if !mso]></td> |
---|
1923 | </tr> |
---|
1924 | </table> |
---|
1925 | </span><![endif]><![if !mso & !vml]> <![endif]><![if !vml]></td> |
---|
1926 | </tr> |
---|
1927 | </table> |
---|
1928 | |
---|
1929 | </span><![endif]><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1930 | id="_x0000_i1039" type="#_x0000_t75" style='width:525pt;height:450pt; |
---|
1931 | visibility:visible;mso-wrap-style:square'> |
---|
1932 | <v:imagedata src="Laboratory%20X_files/image008.png" o:title=""/> |
---|
1933 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
---|
1934 | src="Laboratory%20X_files/image008.png" v:shapes="_x0000_i1039"><![endif]></span></p> |
---|
1935 | |
---|
1936 | <p class=MsoNormal><span class=GramE>noticeably</span> improved (<span |
---|
1937 | class=SpellE>Rwp</span> ~14.5%). Close inspection (see inset) shows that most |
---|
1938 | of the differences are in the widths of the peaks so we should refine |
---|
1939 | crystallite size and <span class=SpellE>mustrain</span> parameters next.</p> |
---|
1940 | |
---|
1941 | <h2>Step 7 3<sup>rd</sup> Rietveld refinement</h2> |
---|
1942 | |
---|
1943 | <p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span |
---|
1944 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1945 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases/<span |
---|
1946 | class=SpellE>fap</span></span></b> item in the <b style='mso-bidi-font-weight: |
---|
1947 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1948 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II |
---|
1949 | data tree</span></b> and then select the <b style='mso-bidi-font-weight:normal'><span |
---|
1950 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1951 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b> |
---|
1952 | tab and set the refine flags for both size and <span class=SpellE>mustrain</span>. |
---|
1953 | The window should look like</p> |
---|
1954 | |
---|
1955 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1956 | id="Picture_x0020_23" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt; |
---|
1957 | height:300.75pt;visibility:visible;mso-wrap-style:square'> |
---|
1958 | <v:imagedata src="Laboratory%20X_files/image026.png" o:title=""/> |
---|
1959 | </v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401 |
---|
1960 | src="Laboratory%20X_files/image033.png" v:shapes="Picture_x0020_23"><![endif]></span></p> |
---|
1961 | |
---|
1962 | <p class=MsoNormal>Now do the refinement; press the <b style='mso-bidi-font-weight: |
---|
1963 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1964 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> |
---|
1965 | menu item on the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1966 | "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1967 | minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data window</span></b>. Do |
---|
1968 | not be alarmed about how the <span class=SpellE>Rwp</span> jumps around on the |
---|
1969 | progress bar; that is a consequence of how the <span class=SpellE>Levenberg</span>-Marquardt |
---|
1970 | algorithm does a least squares minimization. The result in the end is |
---|
1971 | noticeably better than before (<span class=SpellE>Rwp</span>=11.2%)</p> |
---|
1972 | |
---|
1973 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1974 | id="_x0000_i1037" type="#_x0000_t75" style='width:525pt;height:450pt; |
---|
1975 | visibility:visible;mso-wrap-style:square'> |
---|
1976 | <v:imagedata src="Laboratory%20X_files/image010.png" o:title=""/> |
---|
1977 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
---|
1978 | src="Laboratory%20X_files/image010.png" v:shapes="_x0000_i1037"><![endif]></span></p> |
---|
1979 | |
---|
1980 | <h2>Step 8. 4<sup>th</sup> Rietveld refinement</h2> |
---|
1981 | |
---|
1982 | <p class=MsoNormal>Now we can refine atom parameters. Select <b |
---|
1983 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1984 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
1985 | minor-latin'>Phases/<span class=SpellE>fap</span> </span></b>and the <b |
---|
1986 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1987 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
1988 | minor-latin'>Atoms</span></b> tab; the <b style='mso-bidi-font-weight:normal'><span |
---|
1989 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1990 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data |
---|
1991 | for <span class=SpellE>fap</span></span></b> window will display</p> |
---|
1992 | |
---|
1993 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1994 | id="Picture_x0020_24" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:468pt; |
---|
1995 | height:300.75pt;visibility:visible;mso-wrap-style:square'> |
---|
1996 | <v:imagedata src="Laboratory%20X_files/image034.png" o:title=""/> |
---|
1997 | </v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401 |
---|
1998 | src="Laboratory%20X_files/image035.png" v:shapes="Picture_x0020_24"><![endif]></span></p> |
---|
1999 | |
---|
2000 | <p class=MsoNormal>Double click the <b style='mso-bidi-font-weight:normal'><span |
---|
2001 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2002 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b> |
---|
2003 | column header; a new window will show <b style='mso-bidi-font-weight:normal'><span |
---|
2004 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2005 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refinement |
---|
2006 | controls</span></b></p> |
---|
2007 | |
---|
2008 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
2009 | id="Picture_x0020_25" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:171.75pt; |
---|
2010 | height:150pt;visibility:visible;mso-wrap-style:square'> |
---|
2011 | <v:imagedata src="Laboratory%20X_files/image036.png" o:title=""/> |
---|
2012 | </v:shape><![endif]--><![if !vml]><img border=0 width=229 height=200 |
---|
2013 | src="Laboratory%20X_files/image036.png" v:shapes="Picture_x0020_25"><![endif]></span></p> |
---|
2014 | |
---|
2015 | <p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span |
---|
2016 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2017 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X - |
---|
2018 | coordinates</span></b> and <b style='mso-bidi-font-weight:normal'><span |
---|
2019 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2020 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U - thermal |
---|
2021 | parameters</span></b> and press <b style='mso-bidi-font-weight:normal'><span |
---|
2022 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2023 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>. |
---|
2024 | The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2025 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2026 | minor-latin'>Atoms</span></b> tab will show new <b style='mso-bidi-font-weight: |
---|
2027 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2028 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b> |
---|
2029 | flags</p> |
---|
2030 | |
---|
2031 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
2032 | id="Picture_x0020_26" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:468pt; |
---|
2033 | height:227.25pt;visibility:visible;mso-wrap-style:square'> |
---|
2034 | <v:imagedata src="Laboratory%20X_files/image037.png" o:title=""/> |
---|
2035 | </v:shape><![endif]--><![if !vml]><img border=0 width=624 height=303 |
---|
2036 | src="Laboratory%20X_files/image038.png" v:shapes="Picture_x0020_26"><![endif]></span></p> |
---|
2037 | |
---|
2038 | <p class=MsoNormal>Now run the refinement; press the <b style='mso-bidi-font-weight: |
---|
2039 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2040 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> |
---|
2041 | menu item on the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
2042 | "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
2043 | minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> <span |
---|
2044 | class=GramE>window</span>. The result is a bit better (<span class=SpellE>Rwp</span>=10.4%) |
---|
2045 | and the plot is pretty much the same as before</p> |
---|
2046 | |
---|
2047 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
2048 | id="Picture_x0020_30" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt; |
---|
2049 | height:450pt;visibility:visible;mso-wrap-style:square'> |
---|
2050 | <v:imagedata src="Laboratory%20X_files/image014.png" o:title=""/> |
---|
2051 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
---|
2052 | src="Laboratory%20X_files/image014.png" v:shapes="Picture_x0020_30"><![endif]></span></p> |
---|
2053 | |
---|
2054 | <p class=MsoNormal><span class=GramE>and</span> the atom parameters are</p> |
---|
2055 | |
---|
2056 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
2057 | id="Picture_x0020_27" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:468pt; |
---|
2058 | height:174pt;visibility:visible;mso-wrap-style:square'> |
---|
2059 | <v:imagedata src="Laboratory%20X_files/image039.png" o:title=""/> |
---|
2060 | </v:shape><![endif]--><![if !vml]><img border=0 width=624 height=232 |
---|
2061 | src="Laboratory%20X_files/image040.png" v:shapes="Picture_x0020_27"><![endif]></span></p> |
---|
2062 | |
---|
2063 | <p class=MsoNormal>The refinement is now essentially complete. The file <span |
---|
2064 | class=SpellE>fap.lst</span> has the result of the last cycle of refinement with |
---|
2065 | values and <span class=SpellE>esds</span> for all the parameters</p> |
---|
2066 | |
---|
2067 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2068 | font-family:"Courier New";font-weight:normal'>Refinement results:<o:p></o:p></span></h2> |
---|
2069 | |
---|
2070 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2071 | font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2> |
---|
2072 | |
---|
2073 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2074 | font-family:"Courier New";font-weight:normal'><span |
---|
2075 | style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>12<span |
---|
2076 | style='mso-spacerun:yes'> </span>Number</span> of observations:<span |
---|
2077 | style='mso-spacerun:yes'> </span>5751<span style='mso-spacerun:yes'> |
---|
2078 | </span>Number of parameters:<span style='mso-spacerun:yes'> </span>34<o:p></o:p></span></h2> |
---|
2079 | |
---|
2080 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2081 | font-family:"Courier New";font-weight:normal'><span |
---|
2082 | style='mso-spacerun:yes'> </span>Refinement time =<span |
---|
2083 | style='mso-spacerun:yes'> </span>12.605s,<span style='mso-spacerun:yes'> |
---|
2084 | </span>3.151s/cycle, for 4 cycles<o:p></o:p></span></h2> |
---|
2085 | |
---|
2086 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2087 | font-family:"Courier New";font-weight:normal'><span |
---|
2088 | style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span> |
---|
2089 | =<span style='mso-spacerun:yes'> </span>10.38%, chi**2 =<span |
---|
2090 | style='mso-spacerun:yes'> </span>19687.8, reduced chi**2 =<span |
---|
2091 | style='mso-spacerun:yes'> </span>3.44<o:p></o:p></span></h2> |
---|
2092 | |
---|
2093 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2094 | font-family:"Courier New";font-weight:normal'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2> |
---|
2095 | |
---|
2096 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2097 | font-family:"Courier New";font-weight:normal'>Variables generated by |
---|
2098 | constraints<o:p></o:p></span></h2> |
---|
2099 | |
---|
2100 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2101 | font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> |
---|
2102 | |
---|
2103 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2104 | font-family:"Courier New";font-weight:normal'><span |
---|
2105 | style='mso-spacerun:yes'> </span><span class=GramE>name<span |
---|
2106 | style='mso-spacerun:yes'> </span>:</span><span |
---|
2107 | style='mso-spacerun:yes'> </span>0::A0<o:p></o:p></span></h2> |
---|
2108 | |
---|
2109 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2110 | font-family:"Courier New";font-weight:normal'><span |
---|
2111 | style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span |
---|
2112 | style='mso-spacerun:yes'> </span>0.0152<o:p></o:p></span></h2> |
---|
2113 | |
---|
2114 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2115 | font-family:"Courier New";font-weight:normal'><span |
---|
2116 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
---|
2117 | style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> |
---|
2118 | </span>0.0000<o:p></o:p></span></h2> |
---|
2119 | |
---|
2120 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2121 | font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> |
---|
2122 | |
---|
2123 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2124 | font-family:"Courier New";font-weight:normal'><span |
---|
2125 | style='mso-spacerun:yes'> </span>Phases:<o:p></o:p></span></h2> |
---|
2126 | |
---|
2127 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2128 | font-family:"Courier New";font-weight:normal'><span |
---|
2129 | style='mso-spacerun:yes'> </span>Result for phase:<span |
---|
2130 | style='mso-spacerun:yes'> </span><span class=SpellE>fap</span><o:p></o:p></span></h2> |
---|
2131 | |
---|
2132 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2133 | font-family:"Courier New";font-weight:normal'><span |
---|
2134 | style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <o:p></o:p></span></h2> |
---|
2135 | |
---|
2136 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2137 | font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> |
---|
2138 | </span><span class=GramE>names :</span><span |
---|
2139 | style='mso-spacerun:yes'> </span>A11<span |
---|
2140 | style='mso-spacerun:yes'> </span>A22<span |
---|
2141 | style='mso-spacerun:yes'> </span>A33<span |
---|
2142 | style='mso-spacerun:yes'> </span>A12<span |
---|
2143 | style='mso-spacerun:yes'> </span>A13<span |
---|
2144 | style='mso-spacerun:yes'> </span>A23<o:p></o:p></span></h2> |
---|
2145 | |
---|
2146 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2147 | font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> |
---|
2148 | </span><span class=GramE>values</span>:<span style='mso-spacerun:yes'> |
---|
2149 | </span>0.015180436<span style='mso-spacerun:yes'> </span>0.015180436<span |
---|
2150 | style='mso-spacerun:yes'> </span>0.021090011<span |
---|
2151 | style='mso-spacerun:yes'> </span>0.015180436<span |
---|
2152 | style='mso-spacerun:yes'> </span>0.000000000<span |
---|
2153 | style='mso-spacerun:yes'> </span>0.000000000<o:p></o:p></span></h2> |
---|
2154 | |
---|
2155 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2156 | font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> |
---|
2157 | </span><span class=SpellE><span class=GramE>esds</span></span><span |
---|
2158 | class=GramE><span style='mso-spacerun:yes'> </span>:</span><span |
---|
2159 | style='mso-spacerun:yes'> </span>0.000000320<span |
---|
2160 | style='mso-spacerun:yes'> </span>0.000000255<span |
---|
2161 | style='mso-spacerun:yes'> </span><o:p></o:p></span></h2> |
---|
2162 | |
---|
2163 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2164 | font-family:"Courier New";font-weight:normal'><span |
---|
2165 | style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></h2> |
---|
2166 | |
---|
2167 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2168 | font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> |
---|
2169 | </span><span class=GramE>names :</span><span |
---|
2170 | style='mso-spacerun:yes'> </span>a<span |
---|
2171 | style='mso-spacerun:yes'> </span>b<span |
---|
2172 | style='mso-spacerun:yes'> </span>c<span |
---|
2173 | style='mso-spacerun:yes'> </span>alpha<span |
---|
2174 | style='mso-spacerun:yes'> </span>beta<span |
---|
2175 | style='mso-spacerun:yes'> </span>gamma<span |
---|
2176 | style='mso-spacerun:yes'> </span>Volume<o:p></o:p></span></h2> |
---|
2177 | |
---|
2178 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2179 | font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> |
---|
2180 | </span><span class=GramE>values</span>:<span style='mso-spacerun:yes'> |
---|
2181 | </span>9.371891<span style='mso-spacerun:yes'> </span>9.371891<span |
---|
2182 | style='mso-spacerun:yes'> </span>6.885914<span style='mso-spacerun:yes'> |
---|
2183 | </span>90.0000<span style='mso-spacerun:yes'> </span>90.0000<span |
---|
2184 | style='mso-spacerun:yes'> </span>120.0000<span style='mso-spacerun:yes'> |
---|
2185 | </span>523.777<o:p></o:p></span></h2> |
---|
2186 | |
---|
2187 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2188 | font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> |
---|
2189 | </span><span class=SpellE><span class=GramE>esds</span></span><span |
---|
2190 | class=GramE><span style='mso-spacerun:yes'> </span>:</span><span |
---|
2191 | style='mso-spacerun:yes'> </span>0.000189<span |
---|
2192 | style='mso-spacerun:yes'> </span>0.000042<span |
---|
2193 | style='mso-spacerun:yes'> |
---|
2194 | </span>0.008<o:p></o:p></span></h2> |
---|
2195 | |
---|
2196 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2197 | font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> |
---|
2198 | |
---|
2199 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2200 | font-family:"Courier New";font-weight:normal'><span |
---|
2201 | style='mso-spacerun:yes'> </span>Atoms:<o:p></o:p></span></h2> |
---|
2202 | |
---|
2203 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2204 | font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> |
---|
2205 | </span><span class=GramE>name</span><span style='mso-spacerun:yes'> |
---|
2206 | </span>x<span style='mso-spacerun:yes'> </span>y<span |
---|
2207 | style='mso-spacerun:yes'> </span>z<span style='mso-spacerun:yes'> |
---|
2208 | </span><span class=SpellE>frac</span><span style='mso-spacerun:yes'> </span><span |
---|
2209 | class=SpellE>Uiso</span><span style='mso-spacerun:yes'> </span>U11<span |
---|
2210 | style='mso-spacerun:yes'> </span>U22<span style='mso-spacerun:yes'> |
---|
2211 | </span>U33<span style='mso-spacerun:yes'> </span>U12<span |
---|
2212 | style='mso-spacerun:yes'> </span>U13<span style='mso-spacerun:yes'> |
---|
2213 | </span>U23<o:p></o:p></span></h2> |
---|
2214 | |
---|
2215 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2216 | font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2> |
---|
2217 | |
---|
2218 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2219 | font-family:"Courier New";font-weight:normal'><span |
---|
2220 | style='mso-spacerun:yes'> </span>CA1<span style='mso-spacerun:yes'> |
---|
2221 | </span>Ca:<o:p></o:p></span></h2> |
---|
2222 | |
---|
2223 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2224 | font-family:"Courier New";font-weight:normal'><span |
---|
2225 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
---|
2226 | style='mso-spacerun:yes'> </span>0.33333<span style='mso-spacerun:yes'> |
---|
2227 | </span>0.66667<span style='mso-spacerun:yes'> </span>0.00202<span |
---|
2228 | style='mso-spacerun:yes'> </span>1.000 0.00840<o:p></o:p></span></h2> |
---|
2229 | |
---|
2230 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2231 | font-family:"Courier New";font-weight:normal'><span |
---|
2232 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
---|
2233 | style='mso-spacerun:yes'> </span>:<span |
---|
2234 | style='mso-spacerun:yes'> </span>0.00030<span |
---|
2235 | style='mso-spacerun:yes'> </span>0.00036<o:p></o:p></span></h2> |
---|
2236 | |
---|
2237 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2238 | font-family:"Courier New";font-weight:normal'><span |
---|
2239 | style='mso-spacerun:yes'> </span>CA2<span style='mso-spacerun:yes'> |
---|
2240 | </span>Ca:<o:p></o:p></span></h2> |
---|
2241 | |
---|
2242 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2243 | font-family:"Courier New";font-weight:normal'><span |
---|
2244 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
---|
2245 | style='mso-spacerun:yes'> </span>0.24161<span style='mso-spacerun:yes'> |
---|
2246 | </span>0.99231<span style='mso-spacerun:yes'> </span>0.25000<span |
---|
2247 | style='mso-spacerun:yes'> </span>1.000 0.00712<o:p></o:p></span></h2> |
---|
2248 | |
---|
2249 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2250 | font-family:"Courier New";font-weight:normal'><span |
---|
2251 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
---|
2252 | style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> |
---|
2253 | </span>0.00016<span style='mso-spacerun:yes'> </span>0.00019<span |
---|
2254 | style='mso-spacerun:yes'> </span>0.00029<o:p></o:p></span></h2> |
---|
2255 | |
---|
2256 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2257 | font-family:"Courier New";font-weight:normal'><span |
---|
2258 | style='mso-spacerun:yes'> </span>P3<span style='mso-spacerun:yes'> |
---|
2259 | </span>P:<o:p></o:p></span></h2> |
---|
2260 | |
---|
2261 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2262 | font-family:"Courier New";font-weight:normal'><span |
---|
2263 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
---|
2264 | style='mso-spacerun:yes'> </span>0.39715<span style='mso-spacerun:yes'> |
---|
2265 | </span>0.36781<span style='mso-spacerun:yes'> </span>0.25000<span |
---|
2266 | style='mso-spacerun:yes'> </span>1.000 0.00719<o:p></o:p></span></h2> |
---|
2267 | |
---|
2268 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2269 | font-family:"Courier New";font-weight:normal'><span |
---|
2270 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
---|
2271 | style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> |
---|
2272 | </span>0.00020<span style='mso-spacerun:yes'> </span>0.00019<span |
---|
2273 | style='mso-spacerun:yes'> </span>0.00040<o:p></o:p></span></h2> |
---|
2274 | |
---|
2275 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2276 | font-family:"Courier New";font-weight:normal'><span |
---|
2277 | style='mso-spacerun:yes'> </span>F4 <span |
---|
2278 | style='mso-spacerun:yes'> </span>F:<o:p></o:p></span></h2> |
---|
2279 | |
---|
2280 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2281 | font-family:"Courier New";font-weight:normal'><span |
---|
2282 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
---|
2283 | style='mso-spacerun:yes'> </span>0.00000<span style='mso-spacerun:yes'> |
---|
2284 | </span>0.00000<span style='mso-spacerun:yes'> </span>0.25000<span |
---|
2285 | style='mso-spacerun:yes'> </span>1.000 0.01746<o:p></o:p></span></h2> |
---|
2286 | |
---|
2287 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2288 | font-family:"Courier New";font-weight:normal'><span |
---|
2289 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
---|
2290 | style='mso-spacerun:yes'> </span>:<span |
---|
2291 | style='mso-spacerun:yes'> </span>0.00142<o:p></o:p></span></h2> |
---|
2292 | |
---|
2293 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2294 | font-family:"Courier New";font-weight:normal'><span |
---|
2295 | style='mso-spacerun:yes'> </span>O5<span style='mso-spacerun:yes'> |
---|
2296 | </span>O:<o:p></o:p></span></h2> |
---|
2297 | |
---|
2298 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2299 | font-family:"Courier New";font-weight:normal'><span |
---|
2300 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
---|
2301 | style='mso-spacerun:yes'> </span>0.32546<span style='mso-spacerun:yes'> |
---|
2302 | </span>0.48503<span style='mso-spacerun:yes'> </span>0.25000<span |
---|
2303 | style='mso-spacerun:yes'> </span>1.000 0.00814<o:p></o:p></span></h2> |
---|
2304 | |
---|
2305 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2306 | font-family:"Courier New";font-weight:normal'><span |
---|
2307 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
---|
2308 | style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> |
---|
2309 | </span>0.00043<span style='mso-spacerun:yes'> </span>0.00044<span |
---|
2310 | style='mso-spacerun:yes'> </span>0.00105<o:p></o:p></span></h2> |
---|
2311 | |
---|
2312 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2313 | font-family:"Courier New";font-weight:normal'><span |
---|
2314 | style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
---|
2315 | </span><span style='mso-spacerun:yes'> </span>O:<o:p></o:p></span></h2> |
---|
2316 | |
---|
2317 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2318 | font-family:"Courier New";font-weight:normal'><span |
---|
2319 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
---|
2320 | style='mso-spacerun:yes'> </span>0.59033<span style='mso-spacerun:yes'> |
---|
2321 | </span>0.46939<span style='mso-spacerun:yes'> </span>0.25000<span |
---|
2322 | style='mso-spacerun:yes'> </span>1.000 0.01114<o:p></o:p></span></h2> |
---|
2323 | |
---|
2324 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2325 | font-family:"Courier New";font-weight:normal'><span |
---|
2326 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
---|
2327 | style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> |
---|
2328 | </span>0.00045<span style='mso-spacerun:yes'> </span>0.00048<span |
---|
2329 | style='mso-spacerun:yes'> </span>0.00112<o:p></o:p></span></h2> |
---|
2330 | |
---|
2331 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2332 | font-family:"Courier New";font-weight:normal'><span |
---|
2333 | style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
---|
2334 | </span>O:<o:p></o:p></span></h2> |
---|
2335 | |
---|
2336 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2337 | font-family:"Courier New";font-weight:normal'><span |
---|
2338 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
---|
2339 | style='mso-spacerun:yes'> </span>0.33975<span style='mso-spacerun:yes'> |
---|
2340 | </span>0.25900<span style='mso-spacerun:yes'> </span>0.07097<span |
---|
2341 | style='mso-spacerun:yes'> </span>1.000 0.01096<o:p></o:p></span></h2> |
---|
2342 | |
---|
2343 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2344 | font-family:"Courier New";font-weight:normal'><span |
---|
2345 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
---|
2346 | style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> |
---|
2347 | </span>0.00035<span style='mso-spacerun:yes'> </span>0.00035<span |
---|
2348 | style='mso-spacerun:yes'> </span>0.00035<span |
---|
2349 | style='mso-spacerun:yes'> </span>0.00079<o:p></o:p></span></h2> |
---|
2350 | |
---|
2351 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2352 | font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> |
---|
2353 | |
---|
2354 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2355 | font-family:"Courier New";font-weight:normal'><span |
---|
2356 | style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'> </span><span |
---|
2357 | class=SpellE><span class=GramE>fap</span></span><span class=GramE><span |
---|
2358 | style='mso-spacerun:yes'> </span>in</span> histogram:<span |
---|
2359 | style='mso-spacerun:yes'> </span>PWDR FAP.XRA Bank 1<o:p></o:p></span></h2> |
---|
2360 | |
---|
2361 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2362 | font-family:"Courier New";font-weight:normal'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2> |
---|
2363 | |
---|
2364 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2365 | font-family:"Courier New";font-weight:normal'><span |
---|
2366 | style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 3.32%, 7.53% on |
---|
2367 | 325 reflections<o:p></o:p></span></h2> |
---|
2368 | |
---|
2369 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2370 | font-family:"Courier New";font-weight:normal'><span |
---|
2371 | style='mso-spacerun:yes'> </span>Bragg intensity sum = 1.16e+06<o:p></o:p></span></h2> |
---|
2372 | |
---|
2373 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2374 | font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> |
---|
2375 | |
---|
2376 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2377 | font-family:"Courier New";font-weight:normal'><span |
---|
2378 | style='mso-spacerun:yes'> </span>Size model:<span style='mso-spacerun:yes'> |
---|
2379 | </span>isotropic equatorial:<span style='mso-spacerun:yes'> </span>0.39088, |
---|
2380 | sig:<span style='mso-spacerun:yes'> </span>0.0718 LG mix <span class=SpellE><span |
---|
2381 | class=GramE>coeff</span></span><span class=GramE>.:</span><span |
---|
2382 | style='mso-spacerun:yes'> </span>1.0000<o:p></o:p></span></h2> |
---|
2383 | |
---|
2384 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2385 | font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> |
---|
2386 | |
---|
2387 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2388 | font-family:"Courier New";font-weight:normal'><span |
---|
2389 | style='mso-spacerun:yes'> </span><span class=SpellE>Mustrain</span> model: |
---|
2390 | isotropic equatorial:<span style='mso-spacerun:yes'> </span>961.3, |
---|
2391 | sig:<span style='mso-spacerun:yes'> </span>25.8 LG mix <span class=SpellE><span |
---|
2392 | class=GramE>coeff</span></span><span class=GramE>.:</span><span |
---|
2393 | style='mso-spacerun:yes'> </span>1.0000<o:p></o:p></span></h2> |
---|
2394 | |
---|
2395 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2396 | font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> |
---|
2397 | |
---|
2398 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2399 | font-family:"Courier New";font-weight:normal'><span |
---|
2400 | style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> |
---|
2401 | </span>PWDR FAP.XRA Bank <span class=GramE>1<span style='mso-spacerun:yes'> |
---|
2402 | </span>histogram</span> Id:<span style='mso-spacerun:yes'> </span>0<o:p></o:p></span></h2> |
---|
2403 | |
---|
2404 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2405 | font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2> |
---|
2406 | |
---|
2407 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2408 | font-family:"Courier New";font-weight:normal'><span |
---|
2409 | style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></h2> |
---|
2410 | |
---|
2411 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2412 | font-family:"Courier New";font-weight:normal'><span |
---|
2413 | style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span> |
---|
2414 | = 10.38% on 5751 observations in this histogram<o:p></o:p></span></h2> |
---|
2415 | |
---|
2416 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2417 | font-family:"Courier New";font-weight:normal'><span |
---|
2418 | style='mso-spacerun:yes'> </span>Other residuals: R = 8.12%, <span |
---|
2419 | class=SpellE>Rb</span> = 8.36%, <span class=SpellE>wRb</span> = 10.23% <span |
---|
2420 | class=SpellE>wRmin</span> = 5.61%<o:p></o:p></span></h2> |
---|
2421 | |
---|
2422 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2423 | font-family:"Courier New";font-weight:normal'><span |
---|
2424 | style='mso-spacerun:yes'> </span>Instrument type:<span |
---|
2425 | style='mso-spacerun:yes'> </span>Bragg-Brentano<o:p></o:p></span></h2> |
---|
2426 | |
---|
2427 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2428 | font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> |
---|
2429 | |
---|
2430 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2431 | font-family:"Courier New";font-weight:normal'><span |
---|
2432 | style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></h2> |
---|
2433 | |
---|
2434 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2435 | font-family:"Courier New";font-weight:normal'><span |
---|
2436 | style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span |
---|
2437 | style='mso-spacerun:yes'> </span>Scale<span |
---|
2438 | style='mso-spacerun:yes'> </span>Shift<span style='mso-spacerun:yes'> |
---|
2439 | </span>Transparency<span style='mso-spacerun:yes'> </span><span |
---|
2440 | class=SpellE>SurfRoughA</span><span style='mso-spacerun:yes'> </span><span |
---|
2441 | class=SpellE>SurfRoughB</span><o:p></o:p></span></h2> |
---|
2442 | |
---|
2443 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2444 | font-family:"Courier New";font-weight:normal'><span |
---|
2445 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
---|
2446 | style='mso-spacerun:yes'> </span>42.2873<span |
---|
2447 | style='mso-spacerun:yes'> </span>83.9821<span |
---|
2448 | style='mso-spacerun:yes'> </span>0.0000<span |
---|
2449 | style='mso-spacerun:yes'> </span>0.0000<span |
---|
2450 | style='mso-spacerun:yes'> </span>0.0000<o:p></o:p></span></h2> |
---|
2451 | |
---|
2452 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2453 | font-family:"Courier New";font-weight:normal'><span |
---|
2454 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
---|
2455 | style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> |
---|
2456 | </span>0.1442<span style='mso-spacerun:yes'> </span>0.3609<span |
---|
2457 | style='mso-spacerun:yes'> </span><o:p></o:p></span></h2> |
---|
2458 | |
---|
2459 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2460 | font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> |
---|
2461 | |
---|
2462 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2463 | font-family:"Courier New";font-weight:normal'><span |
---|
2464 | style='mso-spacerun:yes'> </span>Background function:<span |
---|
2465 | style='mso-spacerun:yes'> </span>log interpolate<o:p></o:p></span></h2> |
---|
2466 | |
---|
2467 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2468 | font-family:"Courier New";font-weight:normal'><span |
---|
2469 | style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span |
---|
2470 | style='mso-spacerun:yes'> </span>623.5<span style='mso-spacerun:yes'> |
---|
2471 | </span>405.2<span style='mso-spacerun:yes'> </span>262.1<span |
---|
2472 | style='mso-spacerun:yes'> </span>154<span style='mso-spacerun:yes'> |
---|
2473 | </span>104.5<span style='mso-spacerun:yes'> </span>71.38<span |
---|
2474 | style='mso-spacerun:yes'> </span>50.48<span style='mso-spacerun:yes'> |
---|
2475 | </span>49.97<span style='mso-spacerun:yes'> </span>59.71<o:p></o:p></span></h2> |
---|
2476 | |
---|
2477 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2478 | font-family:"Courier New";font-weight:normal'><span |
---|
2479 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
---|
2480 | style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> |
---|
2481 | </span>5.36<span style='mso-spacerun:yes'> </span>3.124<span |
---|
2482 | style='mso-spacerun:yes'> </span>2.364<span style='mso-spacerun:yes'> |
---|
2483 | </span><span style='mso-spacerun:yes'> </span>1.785<span |
---|
2484 | style='mso-spacerun:yes'> </span>1.334<span style='mso-spacerun:yes'> |
---|
2485 | </span>1.016<span style='mso-spacerun:yes'> </span>0.9211<span |
---|
2486 | style='mso-spacerun:yes'> </span>1.141<span style='mso-spacerun:yes'> |
---|
2487 | </span>1.451<o:p></o:p></span></h2> |
---|
2488 | |
---|
2489 | <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; |
---|
2490 | font-family:"Courier New";font-weight:normal'><span |
---|
2491 | style='mso-spacerun:yes'> </span>Background sums: empirical 6.3e+05, Debye 0, |
---|
2492 | peaks 0, Total 6.3e+05<o:p></o:p></span></h2> |
---|
2493 | |
---|
2494 | <h2>Step 9. Draw the structure</h2> |
---|
2495 | |
---|
2496 | <p class=MsoNormal>What we like to show is the unit cell contents with the PO<sub>4</sub><sup>-3</sup> |
---|
2497 | ions as <span class=SpellE>tetrahedra</span> and the Ca and F atoms as balls. |
---|
2498 | Begin by finding <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
2499 | "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
2500 | minor-latin;mso-bidi-theme-font:minor-latin'>Phases/<span class=SpellE>fap</span></span></b> |
---|
2501 | in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2502 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2503 | minor-latin'>GSAS-II data tree</span></b> and selecting the <b |
---|
2504 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2505 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2506 | minor-latin'>Draw Options</span></b> tab. The <b style='mso-bidi-font-weight: |
---|
2507 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2508 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase |
---|
2509 | data for <span class=SpellE>fap</span></span></b> window shows <b |
---|
2510 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2511 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2512 | minor-latin'>Drawing Options</span></b></p> |
---|
2513 | |
---|
2514 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
2515 | id="Picture_x0020_28" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt; |
---|
2516 | height:174pt;visibility:visible;mso-wrap-style:square'> |
---|
2517 | <v:imagedata src="Laboratory%20X_files/image041.png" o:title=""/> |
---|
2518 | </v:shape><![endif]--><![if !vml]><img border=0 width=624 height=232 |
---|
2519 | src="Laboratory%20X_files/image042.png" v:shapes="Picture_x0020_28"><![endif]></span></p> |
---|
2520 | |
---|
2521 | <p class=MsoNormal>The plot will show a new tab marked <span class=SpellE><b |
---|
2522 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2523 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2524 | minor-latin'>fap</span></b></span> showing some balls in various colors. A unit |
---|
2525 | cell box is drawn with 3 colored edges (Red, Green & Blue for a, b, c axes, |
---|
2526 | respectively). A multicolored (RGB, again) 3D cross is at the center of the |
---|
2527 | plot.</p> |
---|
2528 | |
---|
2529 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
2530 | id="Picture_x0020_1" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:367.5pt; |
---|
2531 | height:314.25pt;visibility:visible;mso-wrap-style:square'> |
---|
2532 | <v:imagedata src="Laboratory%20X_files/image017.png" o:title="" croptop="9602f" |
---|
2533 | cropbottom="18161f" cropleft="42255f" cropright="8056f"/> |
---|
2534 | </v:shape><![endif]--><![if !vml]><img border=0 width=490 height=419 |
---|
2535 | src="Laboratory%20X_files/image043.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p> |
---|
2536 | |
---|
2537 | <p class=MsoNormal>Notice the slider controls in <b style='mso-bidi-font-weight: |
---|
2538 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2539 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Drawing |
---|
2540 | controls; </span></b>you can change them to change the how the structure is |
---|
2541 | displayed. Press the <b style='mso-bidi-font-weight:normal'><span |
---|
2542 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2543 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> |
---|
2544 | tab; this will show the list of atoms that are drawn in the picture.</p> |
---|
2545 | |
---|
2546 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
2547 | id="Picture_x0020_29" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:468pt; |
---|
2548 | height:174pt;visibility:visible;mso-wrap-style:square'> |
---|
2549 | <v:imagedata src="Laboratory%20X_files/image044.png" o:title=""/> |
---|
2550 | </v:shape><![endif]--><![if !vml]><img border=0 width=624 height=232 |
---|
2551 | src="Laboratory%20X_files/image045.png" v:shapes="Picture_x0020_29"><![endif]></span></p> |
---|
2552 | |
---|
2553 | <p class=MsoNormal>This is a copy of what is in the <b style='mso-bidi-font-weight: |
---|
2554 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2555 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> |
---|
2556 | table; there are columns that allow you to change how the atoms are displayed, |
---|
2557 | their labels and their color all controlled on an atom-by-atom basis. Now if |
---|
2558 | the contents of the <b style='mso-bidi-font-weight:normal'><span |
---|
2559 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2560 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> |
---|
2561 | table change (e.g. by refinement) then you must manually update the <b |
---|
2562 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2563 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2564 | minor-latin'>Draw Atoms</span></b> table by erasing all the <b |
---|
2565 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2566 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2567 | minor-latin'>Draw Atoms</span></b>. They are then automatically refreshed from |
---|
2568 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2569 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2570 | minor-latin'>Atoms</span></b> table with the new values. Do this by selecting |
---|
2571 | all the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2572 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2573 | minor-latin'>Draw Atoms</span></b>; double click the blank in the upper left |
---|
2574 | corner of the table. All atoms will be highlighted in dark gray; they will all |
---|
2575 | be green on the plot. Then press <b style='mso-bidi-font-weight:normal'><span |
---|
2576 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2577 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Delete |
---|
2578 | atoms</span></b> in the <b style='mso-bidi-font-weight:normal'><span |
---|
2579 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2580 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> |
---|
2581 | menu. All the atoms will vanish and then reappear with updated values. Now we |
---|
2582 | can draw the structure assured that we are using the final result from the |
---|
2583 | refinement. </p> |
---|
2584 | |
---|
2585 | <p class=MsoNormal>To build the structure model we want to show with PO<sub>4</sub> |
---|
2586 | <span class=SpellE>tetrahedra</span> and balls for the F and Ca atoms in a unit |
---|
2587 | cell box (the box should already be visible) do the following steps:</p> |
---|
2588 | |
---|
2589 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
---|
2590 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
---|
2591 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
---|
2592 | all the atoms in the <b style='mso-bidi-font-weight:normal'><span |
---|
2593 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2594 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> |
---|
2595 | tab by double clicking in upper left corner box of the table. All atoms in the |
---|
2596 | table are then displayed in dark gray and they all are green on the drawing |
---|
2597 | indicating their selection.</p> |
---|
2598 | |
---|
2599 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
---|
2600 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
---|
2601 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
---|
2602 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2603 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2604 | minor-latin'>Edit Figure/Fill unit cell</span></b> from the menu. The drawing |
---|
2605 | will show the unit cell filled with atoms in positions equivalent to the |
---|
2606 | original set and the <b style='mso-bidi-font-weight:normal'><span |
---|
2607 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2608 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> |
---|
2609 | table will have all of them listed. The <span class=SpellE><b style='mso-bidi-font-weight: |
---|
2610 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2611 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sym</span></b></span><b |
---|
2612 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2613 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2614 | minor-latin'> Op</span></b> column in the table shows the symmetry operator |
---|
2615 | number and unit cell translation used to generate that position.</p> |
---|
2616 | |
---|
2617 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
---|
2618 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
---|
2619 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Double |
---|
2620 | click on the column label <b style='mso-bidi-font-weight:normal'><span |
---|
2621 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2622 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>. |
---|
2623 | A small dialog window will appear with a list of element types in this |
---|
2624 | structure. Select <b style='mso-bidi-font-weight:normal'><span |
---|
2625 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2626 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b> |
---|
2627 | by checking the box and then press <b style='mso-bidi-font-weight:normal'><span |
---|
2628 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2629 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>. |
---|
2630 | All the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2631 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2632 | minor-latin'>P</span></b> atoms will be bright green and they will be |
---|
2633 | highlighted in dark gray in the table</p> |
---|
2634 | |
---|
2635 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
---|
2636 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span |
---|
2637 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
---|
2638 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2639 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2640 | minor-latin'>Edit Figure/Fill CN-sphere</span></b> in the menu. Each <b |
---|
2641 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2642 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2643 | minor-latin'>P</span></b> atom will now have its full complement of 4 O atoms.</p> |
---|
2644 | |
---|
2645 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
---|
2646 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span |
---|
2647 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Repeat |
---|
2648 | step 3 to select all the <b style='mso-bidi-font-weight:normal'><span |
---|
2649 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2650 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b> atoms |
---|
2651 | again.</p> |
---|
2652 | |
---|
2653 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
---|
2654 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span |
---|
2655 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
---|
2656 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2657 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2658 | minor-latin'>Edit Figure/Atom style</span></b> from the <b style='mso-bidi-font-weight: |
---|
2659 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2660 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw |
---|
2661 | Atoms</span></b> menu. A small dialog bow will appear with a list of possible |
---|
2662 | atom drawing styles. Notice the first one is blank; that will cause the atom to |
---|
2663 | not be drawn. Select <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
---|
2664 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2665 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>polyhedra</span></b></span> |
---|
2666 | and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2667 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2668 | minor-latin'>OK</span></b>. Each <b style='mso-bidi-font-weight:normal'><span |
---|
2669 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2670 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b> |
---|
2671 | atom will be drawn as a brass colored polyhedron (with too many faces to be a |
---|
2672 | tetrahedron because a nearby Ca atom was included this will be fixed in a |
---|
2673 | moment).</p> |
---|
2674 | |
---|
2675 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
---|
2676 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span |
---|
2677 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Now |
---|
2678 | do step 3 yet again but this time select the <b style='mso-bidi-font-weight: |
---|
2679 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2680 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>O</span></b> |
---|
2681 | <span class=GramE>atoms.</span></p> |
---|
2682 | |
---|
2683 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
---|
2684 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span |
---|
2685 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
---|
2686 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2687 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2688 | minor-latin'>Edit Figure/Atom style</span></b> and pick the blank entry and |
---|
2689 | press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2690 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2691 | minor-latin'>OK</span></b>; the O atoms will vanish leaving some odd <span |
---|
2692 | class=SpellE>polyhedra</span> and the Ca and F atoms.</p> |
---|
2693 | |
---|
2694 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
---|
2695 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span |
---|
2696 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
---|
2697 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2698 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2699 | minor-latin'>Drawing Options</span></b> tab and change the <b style='mso-bidi-font-weight: |
---|
2700 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2701 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond |
---|
2702 | search factor</span></b> to <b style='mso-bidi-font-weight:normal'><span |
---|
2703 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2704 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.80</span></b> |
---|
2705 | and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2706 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2707 | minor-latin'>Enter</span></b>; the odd <span class=SpellE>polyhedra</span> will |
---|
2708 | immediately change to <span class=SpellE>tetrahedra</span>.</p> |
---|
2709 | |
---|
2710 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
---|
2711 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span |
---|
2712 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>You |
---|
2713 | can adjust the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
2714 | "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
2715 | minor-latin;mso-bidi-theme-font:minor-latin'>van der Waals scale</span></b> to |
---|
2716 | make all the balls any size you desire.</p> |
---|
2717 | |
---|
2718 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
---|
2719 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>11.<span |
---|
2720 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>If |
---|
2721 | you dont like the fact that both Ca and F are in a very similar green, you can |
---|
2722 | change this. Select the <b style='mso-bidi-font-weight:normal'><span |
---|
2723 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2724 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> |
---|
2725 | tab, then do step 3 selecting the <b style='mso-bidi-font-weight:normal'><span |
---|
2726 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2727 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ca</span></b> |
---|
2728 | atoms.</p> |
---|
2729 | |
---|
2730 | <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
---|
2731 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>12.<span |
---|
2732 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
---|
2733 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2734 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2735 | minor-latin'>Edit/Atom color</span></b> in the <b style='mso-bidi-font-weight: |
---|
2736 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2737 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw |
---|
2738 | Atoms</span></b> menu. A color selection dialog box will appear (NB: this |
---|
2739 | dialog is operating system dependent we will assume you are using a Windows7 |
---|
2740 | machine). The dialog box looks like (I pressed <b style='mso-bidi-font-weight: |
---|
2741 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2742 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Define |
---|
2743 | Custom Colors</span></b>)</p> |
---|
2744 | |
---|
2745 | <p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
2746 | id="Picture_x0020_31" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:339.75pt; |
---|
2747 | height:245.25pt;visibility:visible;mso-wrap-style:square'> |
---|
2748 | <v:imagedata src="Laboratory%20X_files/image020.png" o:title=""/> |
---|
2749 | </v:shape><![endif]--><![if !vml]><img border=0 width=453 height=327 |
---|
2750 | src="Laboratory%20X_files/image020.png" v:shapes="Picture_x0020_31"><![endif]></span></p> |
---|
2751 | |
---|
2752 | <p class=MsoNormal style='margin-left:.25in'>The steps for changing a color is |
---|
2753 | to either a) choose your color by finding it in <b style='mso-bidi-font-weight: |
---|
2754 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2755 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Basic |
---|
2756 | colors</span></b> and then press <b style='mso-bidi-font-weight:normal'><span |
---|
2757 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2758 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b> |
---|
2759 | or b) press <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
2760 | "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
2761 | minor-latin;mso-bidi-theme-font:minor-latin'>Define Custom Colors</span></b>, move |
---|
2762 | the cross around on the spectrum display, set the vertical slider for the |
---|
2763 | luminosity (<span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
---|
2764 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2765 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ColorSolid</span></b></span> |
---|
2766 | will show the result), and then press <b style='mso-bidi-font-weight:normal'><span |
---|
2767 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2768 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>. |
---|
2769 | The drawing will now show that color for the atoms and the color will appear in |
---|
2770 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2771 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2772 | minor-latin'>Draw Atoms</span></b> table. If you dont like your colors select <b |
---|
2773 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2774 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2775 | minor-latin'>Edit/Reset atom colors</span></b> to put them back to their |
---|
2776 | default colors. In my drawing Ive made the Ca atoms a medium gray</p> |
---|
2777 | |
---|
2778 | <p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
2779 | id="Picture_x0020_288" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:436.5pt; |
---|
2780 | height:372pt;visibility:visible;mso-wrap-style:square'> |
---|
2781 | <v:imagedata src="Laboratory%20X_files/image021.png" o:title=""/> |
---|
2782 | </v:shape><![endif]--><![if !vml]><img border=0 width=582 height=496 |
---|
2783 | src="Laboratory%20X_files/image046.png" v:shapes="Picture_x0020_288"><![endif]></span></p> |
---|
2784 | |
---|
2785 | <h2>Step 10. Calculate bond distances and angles</h2> |
---|
2786 | |
---|
2787 | <p class=MsoNormal>GSAS-II will compute all the distances and angles among all |
---|
2788 | the atoms you select in the Atoms table with controls on the range of atom-atom |
---|
2789 | distances to consider either globally or by atom type. </p> |
---|
2790 | |
---|
2791 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span |
---|
2792 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
---|
2793 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>To |
---|
2794 | start select the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
2795 | "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
2796 | minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab in <b |
---|
2797 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2798 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2799 | minor-latin'>Phases/<span class=SpellE>fap</span></span></b>.</p> |
---|
2800 | |
---|
2801 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span |
---|
2802 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
---|
2803 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
---|
2804 | the first Ca atoms by clicking on its row label (<span class=GramE>an</span> <b |
---|
2805 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2806 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2807 | minor-latin'>0</span></b>). Add to the selection the other Ca atom and the P |
---|
2808 | atom in the same way with the Ctrl key down; all will be highlighted in blue.</p> |
---|
2809 | |
---|
2810 | <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span |
---|
2811 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
---|
2812 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
---|
2813 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2814 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2815 | minor-latin'>Compute/Show Distances & Angles</span></b> from the <b |
---|
2816 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2817 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2818 | minor-latin'>Atoms</span></b> menu. A small dialog box will appear</p> |
---|
2819 | |
---|
2820 | <p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
2821 | id="Picture_x0020_290" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:182.25pt; |
---|
2822 | height:193.5pt;visibility:visible;mso-wrap-style:square'> |
---|
2823 | <v:imagedata src="Laboratory%20X_files/image023.png" o:title=""/> |
---|
2824 | </v:shape><![endif]--><![if !vml]><img border=0 width=243 height=258 |
---|
2825 | src="Laboratory%20X_files/image023.png" v:shapes="Picture_x0020_290"><![endif]></span></p> |
---|
2826 | |
---|
2827 | <p class=MsoNormal style='margin-left:.25in'>Here you have individual controls |
---|
2828 | on various atom radii to consider for both distance and angle calculations as |
---|
2829 | well as global search factors. Considering our experience with drawing the PO<sub>4</sub> |
---|
2830 | <span class=SpellE>tetrahedra</span> the <b style='mso-bidi-font-weight:normal'><span |
---|
2831 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
2832 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond</span></b> |
---|
2833 | and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2834 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2835 | minor-latin'>Angle search factors</span></b> may be too large for this case. |
---|
2836 | Change both to <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
2837 | "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
2838 | minor-latin;mso-bidi-theme-font:minor-latin'>0.8</span></b> and press <b |
---|
2839 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2840 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
2841 | minor-latin'>OK</span></b>. GSAS-II will then display on the console formatted |
---|
2842 | tables of individual atom distances and angles with <span class=SpellE>esds</span> |
---|
2843 | as appropriate for the two Ca atoms and the P atom.</p> |
---|
2844 | |
---|
2845 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p> |
---|
2846 | |
---|
2847 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2848 | style='mso-spacerun:yes'> </span>Interatomic Distances and Angles for phase <span |
---|
2849 | class=SpellE>fap</span><o:p></o:p></span></p> |
---|
2850 | |
---|
2851 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p> |
---|
2852 | |
---|
2853 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> |
---|
2854 | |
---|
2855 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2856 | style='mso-spacerun:yes'> </span>Space Group: P 63/m<o:p></o:p></span></p> |
---|
2857 | |
---|
2858 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2859 | style='mso-spacerun:yes'> </span>The lattice is centrosymmetric primitive |
---|
2860 | hexagonal<o:p></o:p></span></p> |
---|
2861 | |
---|
2862 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2863 | style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<o:p></o:p></span></p> |
---|
2864 | |
---|
2865 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2866 | style='mso-spacerun:yes'> </span>The lattice point group is 6/m<o:p></o:p></span></p> |
---|
2867 | |
---|
2868 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2869 | style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<o:p></o:p></span></p> |
---|
2870 | |
---|
2871 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2872 | style='mso-spacerun:yes'> </span>The inversion center is located at 0<span |
---|
2873 | class=GramE>,0,0</span><o:p></o:p></span></p> |
---|
2874 | |
---|
2875 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> |
---|
2876 | |
---|
2877 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2878 | style='mso-spacerun:yes'> </span>The equivalent positions are:<o:p></o:p></span></p> |
---|
2879 | |
---|
2880 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> |
---|
2881 | |
---|
2882 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2883 | style='mso-spacerun:yes'> </span><span class=GramE>( 1</span>)<span |
---|
2884 | style='mso-spacerun:yes'> </span>X,<span style='mso-spacerun:yes'> |
---|
2885 | </span>Y,<span style='mso-spacerun:yes'> </span>Z<span |
---|
2886 | style='mso-spacerun:yes'> </span>( 2)<span style='mso-spacerun:yes'> |
---|
2887 | </span>X-Y,<span style='mso-spacerun:yes'> </span>X, 1/2+Z<o:p></o:p></span></p> |
---|
2888 | |
---|
2889 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2890 | style='mso-spacerun:yes'> </span><span class=GramE>( 3</span>)<span |
---|
2891 | style='mso-spacerun:yes'> </span>-Y,<span style='mso-spacerun:yes'> |
---|
2892 | </span>X-Y,<span style='mso-spacerun:yes'> </span>Z<span |
---|
2893 | style='mso-spacerun:yes'> </span>( 4)<span style='mso-spacerun:yes'> |
---|
2894 | </span>-X,<span style='mso-spacerun:yes'> </span>-Y, 1/2+Z<o:p></o:p></span></p> |
---|
2895 | |
---|
2896 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2897 | style='mso-spacerun:yes'> </span><span class=GramE>( 5</span>)<span |
---|
2898 | style='mso-spacerun:yes'> </span>Y-X,<span style='mso-spacerun:yes'> |
---|
2899 | </span>-X,<span style='mso-spacerun:yes'> </span>Z<span |
---|
2900 | style='mso-spacerun:yes'> </span>( 6)<span style='mso-spacerun:yes'> |
---|
2901 | </span>Y,<span style='mso-spacerun:yes'> </span>Y-X, 1/2+Z<o:p></o:p></span></p> |
---|
2902 | |
---|
2903 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> |
---|
2904 | |
---|
2905 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2906 | style='mso-spacerun:yes'> </span>Unit cell: a = 9.37189(19) b = 9.37189 c = |
---|
2907 | 6.88591(4) alpha = 90 beta = 90 gamma = 120 Volume = 523.777(8)<o:p></o:p></span></p> |
---|
2908 | |
---|
2909 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> |
---|
2910 | |
---|
2911 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2912 | style='mso-spacerun:yes'> </span>Distances & angles for CA1 at<span |
---|
2913 | style='mso-spacerun:yes'> </span>0.33333<span |
---|
2914 | style='mso-spacerun:yes'> </span>0.66667<span style='mso-spacerun:yes'> |
---|
2915 | </span>0.00202<o:p></o:p></span></p> |
---|
2916 | |
---|
2917 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p> |
---|
2918 | |
---|
2919 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2920 | style='mso-spacerun:yes'> </span>To<span style='mso-spacerun:yes'> |
---|
2921 | </span>cell <span class=GramE>+(</span>sym. op.)<span |
---|
2922 | style='mso-spacerun:yes'> </span>dist.<span style='mso-spacerun:yes'> |
---|
2923 | </span>CA1<span style='mso-spacerun:yes'> </span><span class=SpellE>CA1</span><span |
---|
2924 | style='mso-spacerun:yes'> </span><span class=SpellE>CA1</span><span |
---|
2925 | style='mso-spacerun:yes'> </span><span style='mso-spacerun:yes'> </span><span |
---|
2926 | class=SpellE>CA1</span><span style='mso-spacerun:yes'> </span><span |
---|
2927 | class=SpellE>CA1</span><span style='mso-spacerun:yes'> </span><span |
---|
2928 | class=SpellE>CA1</span><o:p></o:p></span></p> |
---|
2929 | |
---|
2930 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2931 | style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
---|
2932 | </span><span class=SpellE>O6</span><o:p></o:p></span></p> |
---|
2933 | |
---|
2934 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2935 | style='mso-spacerun:yes'> </span>CA1<span style='mso-spacerun:yes'> |
---|
2936 | </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> |
---|
2937 | </span>+(<span style='mso-spacerun:yes'> </span>-2)<span |
---|
2938 | style='mso-spacerun:yes'> </span>3.471(4)<o:p></o:p></span></p> |
---|
2939 | |
---|
2940 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2941 | style='mso-spacerun:yes'> </span>CA1<span style='mso-spacerun:yes'> |
---|
2942 | </span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> |
---|
2943 | </span>+(<span style='mso-spacerun:yes'> </span>-2)<span |
---|
2944 | style='mso-spacerun:yes'> </span>3.415(4)<o:p></o:p></span></p> |
---|
2945 | |
---|
2946 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2947 | style='mso-spacerun:yes'> </span>CA1<span style='mso-spacerun:yes'> |
---|
2948 | </span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> |
---|
2949 | </span>+(<span style='mso-spacerun:yes'> </span>-4)<span |
---|
2950 | style='mso-spacerun:yes'> </span>3.471(4)<o:p></o:p></span></p> |
---|
2951 | |
---|
2952 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2953 | style='mso-spacerun:yes'> </span>CA1<span style='mso-spacerun:yes'> |
---|
2954 | </span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> |
---|
2955 | </span>+(<span style='mso-spacerun:yes'> </span>-4)<span |
---|
2956 | style='mso-spacerun:yes'> </span>3.415(4)<o:p></o:p></span></p> |
---|
2957 | |
---|
2958 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2959 | style='mso-spacerun:yes'> </span>CA1<span style='mso-spacerun:yes'> |
---|
2960 | </span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> |
---|
2961 | </span>+(<span style='mso-spacerun:yes'> </span>-6)<span |
---|
2962 | style='mso-spacerun:yes'> </span>3.471(4)<o:p></o:p></span></p> |
---|
2963 | |
---|
2964 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2965 | style='mso-spacerun:yes'> </span>CA1<span style='mso-spacerun:yes'> |
---|
2966 | </span><span class=GramE>[ 1</span> 1 1]<span style='mso-spacerun:yes'> |
---|
2967 | </span>+(<span style='mso-spacerun:yes'> </span>-6)<span |
---|
2968 | style='mso-spacerun:yes'> </span>3.415(4)<o:p></o:p></span></p> |
---|
2969 | |
---|
2970 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2971 | style='mso-spacerun:yes'> </span>O5<span style='mso-spacerun:yes'> |
---|
2972 | </span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> |
---|
2973 | </span>+(<span style='mso-spacerun:yes'> </span>1)<span |
---|
2974 | style='mso-spacerun:yes'> </span>2.3860(28)<o:p></o:p></span></p> |
---|
2975 | |
---|
2976 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2977 | style='mso-spacerun:yes'> </span>O5<span style='mso-spacerun:yes'> |
---|
2978 | </span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> |
---|
2979 | </span>+(<span style='mso-spacerun:yes'> </span>3)<span |
---|
2980 | style='mso-spacerun:yes'> </span>2.3860(28)<o:p></o:p></span></p> |
---|
2981 | |
---|
2982 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2983 | style='mso-spacerun:yes'> </span>O5<span style='mso-spacerun:yes'> |
---|
2984 | </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> |
---|
2985 | </span>+(<span style='mso-spacerun:yes'> </span>5)<span |
---|
2986 | style='mso-spacerun:yes'> </span>2.3860(28)<o:p></o:p></span></p> |
---|
2987 | |
---|
2988 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2989 | style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
---|
2990 | </span><span class=GramE>[ 0</span> 0-1]<span style='mso-spacerun:yes'> |
---|
2991 | </span>+(<span style='mso-spacerun:yes'> </span>2)<span |
---|
2992 | style='mso-spacerun:yes'> </span>2.4620(31)<o:p></o:p></span></p> |
---|
2993 | |
---|
2994 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
2995 | style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
---|
2996 | </span><span class=GramE>[ 1</span> 1-1]<span style='mso-spacerun:yes'> |
---|
2997 | </span>+(<span style='mso-spacerun:yes'> </span>4)<span |
---|
2998 | style='mso-spacerun:yes'> </span>2.4620(31)<o:p></o:p></span></p> |
---|
2999 | |
---|
3000 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3001 | style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
---|
3002 | </span><span class=GramE>[ 0</span> 1-1]<span style='mso-spacerun:yes'> |
---|
3003 | </span>+(<span style='mso-spacerun:yes'> </span>6)<span |
---|
3004 | style='mso-spacerun:yes'> </span>2.4620(31)<o:p></o:p></span></p> |
---|
3005 | |
---|
3006 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> |
---|
3007 | |
---|
3008 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3009 | style='mso-spacerun:yes'> </span>Distances & angles for CA2 at<span |
---|
3010 | style='mso-spacerun:yes'> </span>0.24161<span |
---|
3011 | style='mso-spacerun:yes'> </span>0.99231<span style='mso-spacerun:yes'> |
---|
3012 | </span>0.25<o:p></o:p></span></p> |
---|
3013 | |
---|
3014 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p> |
---|
3015 | |
---|
3016 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3017 | style='mso-spacerun:yes'> </span>To<span style='mso-spacerun:yes'> |
---|
3018 | </span>cell <span class=GramE>+(</span>sym. op.)<span |
---|
3019 | style='mso-spacerun:yes'> </span>dist.<span |
---|
3020 | style='mso-spacerun:yes'> </span>F4<span |
---|
3021 | style='mso-spacerun:yes'> </span>O6<span |
---|
3022 | style='mso-spacerun:yes'> </span>O7<span |
---|
3023 | style='mso-spacerun:yes'> </span><span class=SpellE>O7</span><span |
---|
3024 | style='mso-spacerun:yes'> </span><span class=SpellE>O7</span><o:p></o:p></span></p> |
---|
3025 | |
---|
3026 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3027 | style='mso-spacerun:yes'> </span>F4<span style='mso-spacerun:yes'> |
---|
3028 | </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> |
---|
3029 | </span>+(<span style='mso-spacerun:yes'> </span>1)<span |
---|
3030 | style='mso-spacerun:yes'> </span>2.3012(11)<o:p></o:p></span></p> |
---|
3031 | |
---|
3032 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3033 | style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
---|
3034 | </span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> |
---|
3035 | </span>+(<span style='mso-spacerun:yes'> </span>3)<span |
---|
3036 | style='mso-spacerun:yes'> </span>2.350(4)<o:p></o:p></span></p> |
---|
3037 | |
---|
3038 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3039 | style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
---|
3040 | </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> |
---|
3041 | </span>+(<span style='mso-spacerun:yes'> </span>1)<span |
---|
3042 | style='mso-spacerun:yes'> </span>2.5128(30)<o:p></o:p></span></p> |
---|
3043 | |
---|
3044 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3045 | style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
---|
3046 | </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> |
---|
3047 | </span>+(<span style='mso-spacerun:yes'> </span>6)<span |
---|
3048 | style='mso-spacerun:yes'> </span>2.3434(24)<o:p></o:p></span></p> |
---|
3049 | |
---|
3050 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3051 | style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
---|
3052 | </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> |
---|
3053 | </span>+(<span style='mso-spacerun:yes'> </span>-3)<span |
---|
3054 | style='mso-spacerun:yes'> </span>2.3434(24)<o:p></o:p></span></p> |
---|
3055 | |
---|
3056 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3057 | style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
---|
3058 | </span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> |
---|
3059 | </span>+(<span style='mso-spacerun:yes'> </span>-4)<span |
---|
3060 | style='mso-spacerun:yes'> </span>2.5128(30)<o:p></o:p></span></p> |
---|
3061 | |
---|
3062 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> |
---|
3063 | |
---|
3064 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3065 | style='mso-spacerun:yes'> </span>Distances & angles for P3 at<span |
---|
3066 | style='mso-spacerun:yes'> </span>0.39715<span |
---|
3067 | style='mso-spacerun:yes'> </span>0.36781<span style='mso-spacerun:yes'> |
---|
3068 | </span>0.25<o:p></o:p></span></p> |
---|
3069 | |
---|
3070 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p> |
---|
3071 | |
---|
3072 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3073 | style='mso-spacerun:yes'> </span>To<span style='mso-spacerun:yes'> |
---|
3074 | </span>cell <span class=GramE>+(</span>sym. op.)<span |
---|
3075 | style='mso-spacerun:yes'> </span>dist.<span |
---|
3076 | style='mso-spacerun:yes'> </span>O5<span |
---|
3077 | style='mso-spacerun:yes'> </span>O6<span |
---|
3078 | style='mso-spacerun:yes'> </span>O7<o:p></o:p></span></p> |
---|
3079 | |
---|
3080 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3081 | style='mso-spacerun:yes'> </span>O5<span style='mso-spacerun:yes'> |
---|
3082 | </span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> |
---|
3083 | </span>+(<span style='mso-spacerun:yes'> </span>1)<span |
---|
3084 | style='mso-spacerun:yes'> </span>1.548(4)<o:p></o:p></span></p> |
---|
3085 | |
---|
3086 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3087 | style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
---|
3088 | </span><span class=GramE>[ 0</span> 0 0] <span |
---|
3089 | style='mso-spacerun:yes'> </span>+(<span style='mso-spacerun:yes'> |
---|
3090 | </span>1)<span style='mso-spacerun:yes'> </span>1.569(4)<span |
---|
3091 | style='mso-spacerun:yes'> </span>110.37(23)<o:p></o:p></span></p> |
---|
3092 | |
---|
3093 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3094 | style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
---|
3095 | </span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> |
---|
3096 | </span>+(<span style='mso-spacerun:yes'> </span>1)<span |
---|
3097 | style='mso-spacerun:yes'> </span>1.5167(27)<span style='mso-spacerun:yes'> |
---|
3098 | </span>110.07(15)<span style='mso-spacerun:yes'> </span>108.77(15)<o:p></o:p></span></p> |
---|
3099 | |
---|
3100 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3101 | style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
---|
3102 | </span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> |
---|
3103 | </span>+(<span style='mso-spacerun:yes'> </span>-4)<span |
---|
3104 | style='mso-spacerun:yes'> </span>1.5167(27)<span style='mso-spacerun:yes'> |
---|
3105 | </span>110.07(15)<span style='mso-spacerun:yes'> </span>108.77(15)<span |
---|
3106 | style='mso-spacerun:yes'> </span>108.74(23)<o:p></o:p></span></p> |
---|
3107 | |
---|
3108 | <p class=MsoNormal>There is probably too many bonds shown for the Ca1 atom and |
---|
3109 | no angles given; you can repeat the calculation with somewhat smaller Ca radii |
---|
3110 | to fix this. Setting the <b style='mso-bidi-font-weight:normal'><span |
---|
3111 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
3112 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond</span></b> |
---|
3113 | and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
3114 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
---|
3115 | minor-latin'>Angle</span></b> Ca radii to <b style='mso-bidi-font-weight:normal'><span |
---|
3116 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
3117 | mso-hansi-theme-font:minor-latin'>2.1</span></b> and <b style='mso-bidi-font-weight: |
---|
3118 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
3119 | minor-latin;mso-hansi-theme-font:minor-latin'>1.9</span></b>, respectively, and |
---|
3120 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
3121 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Angle search |
---|
3122 | factor</span></b> to <b style='mso-bidi-font-weight:normal'><span |
---|
3123 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
3124 | mso-hansi-theme-font:minor-latin'>0.95</span></b> gave</p> |
---|
3125 | |
---|
3126 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p> |
---|
3127 | |
---|
3128 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3129 | style='mso-spacerun:yes'> </span>Interatomic Distances and Angles for phase <span |
---|
3130 | class=SpellE>fap</span><o:p></o:p></span></p> |
---|
3131 | |
---|
3132 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p> |
---|
3133 | |
---|
3134 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> |
---|
3135 | |
---|
3136 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3137 | style='mso-spacerun:yes'> </span>Space Group: P 63/m<o:p></o:p></span></p> |
---|
3138 | |
---|
3139 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3140 | style='mso-spacerun:yes'> </span>The lattice is centrosymmetric primitive |
---|
3141 | hexagonal<o:p></o:p></span></p> |
---|
3142 | |
---|
3143 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3144 | style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<o:p></o:p></span></p> |
---|
3145 | |
---|
3146 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3147 | style='mso-spacerun:yes'> </span>The lattice point group is 6/m<o:p></o:p></span></p> |
---|
3148 | |
---|
3149 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3150 | style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<o:p></o:p></span></p> |
---|
3151 | |
---|
3152 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3153 | style='mso-spacerun:yes'> </span>The inversion center is located at 0<span |
---|
3154 | class=GramE>,0,0</span><o:p></o:p></span></p> |
---|
3155 | |
---|
3156 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> |
---|
3157 | |
---|
3158 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3159 | style='mso-spacerun:yes'> </span>The equivalent positions are:<o:p></o:p></span></p> |
---|
3160 | |
---|
3161 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> |
---|
3162 | |
---|
3163 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3164 | style='mso-spacerun:yes'> </span><span class=GramE>( 1</span>)<span |
---|
3165 | style='mso-spacerun:yes'> </span>X,<span style='mso-spacerun:yes'> |
---|
3166 | </span>Y,<span style='mso-spacerun:yes'> </span>Z<span |
---|
3167 | style='mso-spacerun:yes'> </span>( 2)<span style='mso-spacerun:yes'> |
---|
3168 | </span>X-Y,<span style='mso-spacerun:yes'> </span>X, 1/2+Z<o:p></o:p></span></p> |
---|
3169 | |
---|
3170 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3171 | style='mso-spacerun:yes'> </span><span class=GramE>( 3</span>)<span |
---|
3172 | style='mso-spacerun:yes'> </span>-Y,<span style='mso-spacerun:yes'> |
---|
3173 | </span>X-Y,<span style='mso-spacerun:yes'> </span>Z<span |
---|
3174 | style='mso-spacerun:yes'> </span>( 4)<span style='mso-spacerun:yes'> |
---|
3175 | </span>-X,<span style='mso-spacerun:yes'> </span>-Y, 1/2+Z<o:p></o:p></span></p> |
---|
3176 | |
---|
3177 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3178 | style='mso-spacerun:yes'> </span><span class=GramE>( 5</span>)<span |
---|
3179 | style='mso-spacerun:yes'> </span>Y-X,<span style='mso-spacerun:yes'> |
---|
3180 | </span>-X,<span style='mso-spacerun:yes'> </span><span |
---|
3181 | style='mso-spacerun:yes'> </span>Z<span style='mso-spacerun:yes'> |
---|
3182 | </span>( 6)<span style='mso-spacerun:yes'> </span>Y,<span |
---|
3183 | style='mso-spacerun:yes'> </span>Y-X, 1/2+Z<o:p></o:p></span></p> |
---|
3184 | |
---|
3185 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> |
---|
3186 | |
---|
3187 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3188 | style='mso-spacerun:yes'> </span>Unit cell: a = 9.37189(19) b = 9.37189 c = |
---|
3189 | 6.88591(4) alpha = 90 beta = 90 gamma = 120 Volume = 523.777(8)<o:p></o:p></span></p> |
---|
3190 | |
---|
3191 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> |
---|
3192 | |
---|
3193 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3194 | style='mso-spacerun:yes'> </span>Distances & angles for CA1 at<span |
---|
3195 | style='mso-spacerun:yes'> </span>0.33333<span |
---|
3196 | style='mso-spacerun:yes'> </span>0.66667<span style='mso-spacerun:yes'> |
---|
3197 | </span>0.00202<o:p></o:p></span></p> |
---|
3198 | |
---|
3199 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p> |
---|
3200 | |
---|
3201 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3202 | style='mso-spacerun:yes'> </span>To<span style='mso-spacerun:yes'> |
---|
3203 | </span>cell <span class=GramE>+(</span>sym. op.)<span |
---|
3204 | style='mso-spacerun:yes'> </span>dist.<span |
---|
3205 | style='mso-spacerun:yes'> </span>O5<span |
---|
3206 | style='mso-spacerun:yes'> </span><span class=SpellE>O5</span><span |
---|
3207 | style='mso-spacerun:yes'> </span><span class=SpellE>O5</span><span |
---|
3208 | style='mso-spacerun:yes'> </span>O6<span |
---|
3209 | style='mso-spacerun:yes'> </span><span class=SpellE>O6</span><o:p></o:p></span></p> |
---|
3210 | |
---|
3211 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3212 | style='mso-spacerun:yes'> </span>O5<span style='mso-spacerun:yes'> |
---|
3213 | </span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> |
---|
3214 | </span>+(<span style='mso-spacerun:yes'> </span>1)<span |
---|
3215 | style='mso-spacerun:yes'> </span>2.3860(28)<o:p></o:p></span></p> |
---|
3216 | |
---|
3217 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3218 | style='mso-spacerun:yes'> </span>O5<span style='mso-spacerun:yes'> |
---|
3219 | </span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> |
---|
3220 | </span>+(<span style='mso-spacerun:yes'> </span>3)<span |
---|
3221 | style='mso-spacerun:yes'> </span>2.3860(28)<span style='mso-spacerun:yes'> |
---|
3222 | </span>74.44(11)<o:p></o:p></span></p> |
---|
3223 | |
---|
3224 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3225 | style='mso-spacerun:yes'> </span>O5<span style='mso-spacerun:yes'> |
---|
3226 | </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> |
---|
3227 | </span>+(<span style='mso-spacerun:yes'> </span>5)<span |
---|
3228 | style='mso-spacerun:yes'> </span>2.3860(28)<span style='mso-spacerun:yes'> |
---|
3229 | </span>74.44(11)<span style='mso-spacerun:yes'> </span>74.44(11)<o:p></o:p></span></p> |
---|
3230 | |
---|
3231 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3232 | style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
---|
3233 | </span><span class=GramE>[ 0</span> 0-1]<span style='mso-spacerun:yes'> |
---|
3234 | </span>+(<span style='mso-spacerun:yes'> </span>2)<span |
---|
3235 | style='mso-spacerun:yes'> </span>2.4620(31)<span style='mso-spacerun:yes'> |
---|
3236 | </span>124.40(11)<span style='mso-spacerun:yes'> </span>154.16(12)<span |
---|
3237 | style='mso-spacerun:yes'> </span>92.77(9)<o:p></o:p></span></p> |
---|
3238 | |
---|
3239 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3240 | style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
---|
3241 | </span><span class=GramE>[ 1</span> 1-1]<span style='mso-spacerun:yes'> |
---|
3242 | </span>+(<span style='mso-spacerun:yes'> </span>4)<span |
---|
3243 | style='mso-spacerun:yes'> </span>2.4620(31)<span style='mso-spacerun:yes'> |
---|
3244 | </span>92.77(9)<span style='mso-spacerun:yes'> </span>124.40(11)<span |
---|
3245 | style='mso-spacerun:yes'> </span>154.16(12)<span style='mso-spacerun:yes'> |
---|
3246 | </span>75.80(12)<o:p></o:p></span></p> |
---|
3247 | |
---|
3248 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3249 | style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
---|
3250 | </span><span class=GramE>[ 0</span> 1-1]<span style='mso-spacerun:yes'> |
---|
3251 | </span>+(<span style='mso-spacerun:yes'> </span>6)<span |
---|
3252 | style='mso-spacerun:yes'> </span>2.4620(31)<span style='mso-spacerun:yes'> |
---|
3253 | </span>154.16(12)<span style='mso-spacerun:yes'> </span>92.77(9)<span |
---|
3254 | style='mso-spacerun:yes'> </span>124.40(11)<span style='mso-spacerun:yes'> |
---|
3255 | </span>75.80(12)<span style='mso-spacerun:yes'> </span>75.80(12)<o:p></o:p></span></p> |
---|
3256 | |
---|
3257 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> |
---|
3258 | |
---|
3259 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3260 | style='mso-spacerun:yes'> </span>Distances & angles for CA2 at<span |
---|
3261 | style='mso-spacerun:yes'> </span>0.24161<span |
---|
3262 | style='mso-spacerun:yes'> </span>0.99231<span style='mso-spacerun:yes'> |
---|
3263 | </span>0.25<o:p></o:p></span></p> |
---|
3264 | |
---|
3265 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p> |
---|
3266 | |
---|
3267 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3268 | style='mso-spacerun:yes'> </span>To<span style='mso-spacerun:yes'> |
---|
3269 | </span>cell <span class=GramE>+(</span>sym. op.)<span |
---|
3270 | style='mso-spacerun:yes'> </span>dist.<span |
---|
3271 | style='mso-spacerun:yes'> </span>F4<span |
---|
3272 | style='mso-spacerun:yes'> </span>O6<span |
---|
3273 | style='mso-spacerun:yes'> </span>O7<span |
---|
3274 | style='mso-spacerun:yes'> </span><span class=SpellE>O7</span><span |
---|
3275 | style='mso-spacerun:yes'> </span><span class=SpellE>O7</span><o:p></o:p></span></p> |
---|
3276 | |
---|
3277 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3278 | style='mso-spacerun:yes'> </span>F4<span style='mso-spacerun:yes'> |
---|
3279 | </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> |
---|
3280 | </span>+(<span style='mso-spacerun:yes'> </span>1)<span |
---|
3281 | style='mso-spacerun:yes'> </span>2.3012(11)<o:p></o:p></span></p> |
---|
3282 | |
---|
3283 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3284 | style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
---|
3285 | </span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> |
---|
3286 | </span>+(<span style='mso-spacerun:yes'> </span>3)<span |
---|
3287 | style='mso-spacerun:yes'> </span>2.350(4)<span style='mso-spacerun:yes'> |
---|
3288 | </span>152.07(12)<o:p></o:p></span></p> |
---|
3289 | |
---|
3290 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3291 | style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
---|
3292 | </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> |
---|
3293 | </span>+(<span style='mso-spacerun:yes'> </span>1)<span |
---|
3294 | style='mso-spacerun:yes'> </span>2.5128(30)<span style='mso-spacerun:yes'> |
---|
3295 | </span>81.10(7)<span style='mso-spacerun:yes'> </span>74.63(11)<o:p></o:p></span></p> |
---|
3296 | |
---|
3297 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3298 | style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
---|
3299 | </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> |
---|
3300 | </span>+(<span style='mso-spacerun:yes'> </span>6)<span |
---|
3301 | style='mso-spacerun:yes'> </span>2.3434(24)<span style='mso-spacerun:yes'> |
---|
3302 | </span>102.85(8)<span style='mso-spacerun:yes'> </span>85.36(8)<span |
---|
3303 | style='mso-spacerun:yes'> </span>135.15(12)<o:p></o:p></span></p> |
---|
3304 | |
---|
3305 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3306 | style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
---|
3307 | </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> |
---|
3308 | </span>+(<span style='mso-spacerun:yes'> </span>-3)<span |
---|
3309 | style='mso-spacerun:yes'> </span>2.3434(24)<span style='mso-spacerun:yes'> |
---|
3310 | </span>102.85(8)<span style='mso-spacerun:yes'> </span>85.36(8)<span |
---|
3311 | style='mso-spacerun:yes'> </span>77.50(6)<span style='mso-spacerun:yes'> |
---|
3312 | </span>141.17(14)<o:p></o:p></span></p> |
---|
3313 | |
---|
3314 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3315 | style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
---|
3316 | </span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> |
---|
3317 | </span>+(<span style='mso-spacerun:yes'> </span>-4)<span |
---|
3318 | style='mso-spacerun:yes'> </span>2.5128(30)<span style='mso-spacerun:yes'> |
---|
3319 | </span>81.10(7)<span style='mso-spacerun:yes'> </span>74.63(11)<span |
---|
3320 | style='mso-spacerun:yes'> </span>58.76(12)<span style='mso-spacerun:yes'> |
---|
3321 | </span>77.50(6)<span style='mso-spacerun:yes'> </span>135.15(12)<o:p></o:p></span></p> |
---|
3322 | |
---|
3323 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> |
---|
3324 | |
---|
3325 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3326 | style='mso-spacerun:yes'> </span>Distances & angles for P3 at<span |
---|
3327 | style='mso-spacerun:yes'> </span>0.39715<span |
---|
3328 | style='mso-spacerun:yes'> </span>0.36781<span style='mso-spacerun:yes'> |
---|
3329 | </span>0.25<o:p></o:p></span></p> |
---|
3330 | |
---|
3331 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p> |
---|
3332 | |
---|
3333 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3334 | style='mso-spacerun:yes'> </span>To<span style='mso-spacerun:yes'> |
---|
3335 | </span>cell <span class=GramE>+(</span>sym. op.)<span |
---|
3336 | style='mso-spacerun:yes'> </span>dist.<span |
---|
3337 | style='mso-spacerun:yes'> </span>O5<span |
---|
3338 | style='mso-spacerun:yes'> </span>O6<span |
---|
3339 | style='mso-spacerun:yes'> </span>O7<o:p></o:p></span></p> |
---|
3340 | |
---|
3341 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3342 | style='mso-spacerun:yes'> </span>O5<span style='mso-spacerun:yes'> |
---|
3343 | </span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> |
---|
3344 | </span>+(<span style='mso-spacerun:yes'> </span>1)<span |
---|
3345 | style='mso-spacerun:yes'> </span>1.548(4)<o:p></o:p></span></p> |
---|
3346 | |
---|
3347 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3348 | style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
---|
3349 | </span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> |
---|
3350 | </span>+(<span style='mso-spacerun:yes'> </span>1)<span |
---|
3351 | style='mso-spacerun:yes'> </span>1.569(4)<span style='mso-spacerun:yes'> |
---|
3352 | </span>110.37(23)<o:p></o:p></span></p> |
---|
3353 | |
---|
3354 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3355 | style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
---|
3356 | </span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> |
---|
3357 | </span>+(<span style='mso-spacerun:yes'> </span>1)<span |
---|
3358 | style='mso-spacerun:yes'> </span>1.5167(27)<span style='mso-spacerun:yes'> |
---|
3359 | </span>110.07(15)<span style='mso-spacerun:yes'> </span>108.77(15)<o:p></o:p></span></p> |
---|
3360 | |
---|
3361 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span |
---|
3362 | style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
---|
3363 | </span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> |
---|
3364 | </span>+(<span style='mso-spacerun:yes'> </span>-4)<span |
---|
3365 | style='mso-spacerun:yes'> </span>1.5167(27)<span style='mso-spacerun:yes'> |
---|
3366 | </span>110.07(15)<span style='mso-spacerun:yes'> </span>108.77(15)<span |
---|
3367 | style='mso-spacerun:yes'> </span>108.74(23)<o:p></o:p></span></p> |
---|
3368 | |
---|
3369 | <p class=MsoNormal><span class=GramE>which</span> is probably more reasonable.</p> |
---|
3370 | |
---|
3371 | <p class=MsoNormal>This concludes this tutorial for Rietveld refinement of <span |
---|
3372 | class=SpellE>fluroapatite</span>.</p> |
---|
3373 | |
---|
3374 | <p class=MsoNormal style='margin-left:.25in'><o:p> </o:p></p> |
---|
3375 | |
---|
3376 | <p class=MsoNormal style='margin-left:.25in'><o:p> </o:p></p> |
---|
3377 | |
---|
3378 | </div> |
---|
3379 | |
---|
3380 | </body> |
---|
3381 | |
---|
3382 | </html> |
---|