Changeset 4966 for trunk/help/gsasII-phase.html
- Timestamp:
- Jun 21, 2021 5:18:35 PM (2 years ago)
- File:
-
- 1 edited
-
trunk/help/gsasII-phase.html (modified) (111 diffs)
Legend:
- Unmodified
- Added
- Removed
-
trunk/help/gsasII-phase.html
r4964 r4966 24 24 <o:DocumentProperties> 25 25 <o:Author>Von Dreele</o:Author> 26 <o:LastAuthor> Toby, Brian H.</o:LastAuthor>27 <o:Revision> 3</o:Revision>28 <o:TotalTime> 4539</o:TotalTime>26 <o:LastAuthor>Von Dreele, Robert B.</o:LastAuthor> 27 <o:Revision>24</o:Revision> 28 <o:TotalTime>5102</o:TotalTime> 29 29 <o:Created>2021-06-20T02:30:00Z</o:Created> 30 <o:LastSaved>2021-06-2 0T02:38:00Z</o:LastSaved>31 <o:Pages> 20</o:Pages>32 <o:Words> 7443</o:Words>33 <o:Characters>4 2428</o:Characters>30 <o:LastSaved>2021-06-21T22:12:00Z</o:LastSaved> 31 <o:Pages>1</o:Pages> 32 <o:Words>8188</o:Words> 33 <o:Characters>46677</o:Characters> 34 34 <o:Company>Argonne National Laboratory</o:Company> 35 <o:Lines>3 53</o:Lines>36 <o:Paragraphs> 99</o:Paragraphs>37 <o:CharactersWithSpaces> 49772</o:CharactersWithSpaces>35 <o:Lines>388</o:Lines> 36 <o:Paragraphs>109</o:Paragraphs> 37 <o:CharactersWithSpaces>54756</o:CharactersWithSpaces> 38 38 <o:Version>16.00</o:Version> 39 39 </o:DocumentProperties> … … 42 42 </o:OfficeDocumentSettings> 43 43 </xml><![endif]--> 44 <link rel=dataStoreItem href="gsasII-phase_files/item00 60.xml"45 target="gsasII-phase_files/props0 61.xml">44 <link rel=dataStoreItem href="gsasII-phase_files/item0054.xml" 45 target="gsasII-phase_files/props055.xml"> 46 46 <link rel=themeData href="gsasII-phase_files/themedata.thmx"> 47 47 <link rel=colorSchemeMapping href="gsasII-phase_files/colorschememapping.xml"> 48 48 <!--[if gte mso 9]><xml> 49 49 <w:WordDocument> 50 <w:View>Print</w:View> 51 <w:Zoom>197</w:Zoom> 52 <w:SpellingState>Clean</w:SpellingState> 53 <w:GrammarState>Clean</w:GrammarState> 50 <w:Zoom>188</w:Zoom> 54 51 <w:TrackMoves>false</w:TrackMoves> 55 52 <w:TrackFormatting/> … … 689 686 {font-family:Wingdings; 690 687 panose-1:5 0 0 0 0 0 0 0 0 0; 691 mso-font-charset: 0;692 mso-generic-font-family: decorative;688 mso-font-charset:2; 689 mso-generic-font-family:auto; 693 690 mso-font-pitch:variable; 694 mso-font-signature: 3 0 0 0 10;}691 mso-font-signature:0 268435456 0 0 -2147483648 0;} 695 692 @font-face 696 693 {font-family:"Cambria Math"; … … 699 696 mso-generic-font-family:roman; 700 697 mso-font-pitch:variable; 701 mso-font-signature:-536870145 1107305727 0 0 415 0;} 698 mso-font-signature:-536869121 1107305727 33554432 0 415 0;} 699 @font-face 700 {font-family:Calibri; 701 panose-1:2 15 5 2 2 2 4 3 2 4; 702 mso-font-charset:0; 703 mso-generic-font-family:swiss; 704 mso-font-pitch:variable; 705 mso-font-signature:-469750017 -1073732485 9 0 511 0;} 702 706 @font-face 703 707 {font-family:"Calibri Light"; … … 947 951 mso-font-kerning:14.0pt;} 948 952 a:link, span.MsoHyperlink 949 {mso-style-noshow:yes; 950 mso-style-priority:99; 953 {mso-style-priority:99; 951 954 color:blue; 952 955 text-decoration:underline; … … 1302 1305 font-family:"Times New Roman",serif; 1303 1306 mso-fareast-font-family:"Times New Roman";} 1304 span.SpellE1305 {mso-style-name:"";1306 mso-spl-e:yes;}1307 span.GramE1308 {mso-style-name:"";1309 mso-gram-e:yes;}1310 1307 .MsoChpDefault 1311 1308 {mso-style-type:export-only; … … 1324 1321 /* List Definitions */ 1325 1322 @list l0 1326 {mso-list-id:39788162; 1327 mso-list-template-ids:1400952784;} 1323 {mso-list-id:142163818; 1324 mso-list-type:hybrid; 1325 mso-list-template-ids:773461610 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 1328 1326 @list l0:level1 1327 {mso-level-tab-stop:none; 1328 mso-level-number-position:left; 1329 text-indent:-.25in;} 1330 @list l0:level2 1331 {mso-level-number-format:alpha-lower; 1332 mso-level-tab-stop:none; 1333 mso-level-number-position:left; 1334 text-indent:-.25in;} 1335 @list l0:level3 1336 {mso-level-number-format:roman-lower; 1337 mso-level-tab-stop:none; 1338 mso-level-number-position:right; 1339 text-indent:-9.0pt;} 1340 @list l0:level4 1341 {mso-level-tab-stop:2.0in; 1342 mso-level-number-position:left; 1343 text-indent:-.25in;} 1344 @list l0:level5 1345 {mso-level-tab-stop:2.5in; 1346 mso-level-number-position:left; 1347 text-indent:-.25in;} 1348 @list l0:level6 1349 {mso-level-tab-stop:3.0in; 1350 mso-level-number-position:left; 1351 text-indent:-.25in;} 1352 @list l0:level7 1353 {mso-level-tab-stop:3.5in; 1354 mso-level-number-position:left; 1355 text-indent:-.25in;} 1356 @list l0:level8 1357 {mso-level-tab-stop:4.0in; 1358 mso-level-number-position:left; 1359 text-indent:-.25in;} 1360 @list l0:level9 1361 {mso-level-tab-stop:4.5in; 1362 mso-level-number-position:left; 1363 text-indent:-.25in;} 1364 @list l1 1365 {mso-list-id:220874740; 1366 mso-list-template-ids:1154798170;} 1367 @list l1:level1 1329 1368 {mso-level-number-format:bullet; 1330 1369 mso-level-text:; … … 1334 1373 mso-ansi-font-size:10.0pt; 1335 1374 font-family:Symbol;} 1336 @list l 0:level21375 @list l1:level2 1337 1376 {mso-level-number-format:bullet; 1338 1377 mso-level-text:o; … … 1343 1382 font-family:"Courier New"; 1344 1383 mso-bidi-font-family:"Times New Roman";} 1345 @list l 0:level31384 @list l1:level3 1346 1385 {mso-level-number-format:bullet; 1347 1386 mso-level-text:; … … 1351 1390 mso-ansi-font-size:10.0pt; 1352 1391 font-family:Wingdings;} 1353 @list l 0:level41392 @list l1:level4 1354 1393 {mso-level-number-format:bullet; 1355 1394 mso-level-text:; … … 1359 1398 mso-ansi-font-size:10.0pt; 1360 1399 font-family:Wingdings;} 1361 @list l 0:level51400 @list l1:level5 1362 1401 {mso-level-number-format:bullet; 1363 1402 mso-level-text:; … … 1367 1406 mso-ansi-font-size:10.0pt; 1368 1407 font-family:Wingdings;} 1369 @list l 0:level61408 @list l1:level6 1370 1409 {mso-level-number-format:bullet; 1371 1410 mso-level-text:; … … 1375 1414 mso-ansi-font-size:10.0pt; 1376 1415 font-family:Wingdings;} 1377 @list l 0:level71416 @list l1:level7 1378 1417 {mso-level-number-format:bullet; 1379 1418 mso-level-text:; … … 1383 1422 mso-ansi-font-size:10.0pt; 1384 1423 font-family:Wingdings;} 1385 @list l 0:level81424 @list l1:level8 1386 1425 {mso-level-number-format:bullet; 1387 1426 mso-level-text:; … … 1391 1430 mso-ansi-font-size:10.0pt; 1392 1431 font-family:Wingdings;} 1393 @list l 0:level91432 @list l1:level9 1394 1433 {mso-level-number-format:bullet; 1395 1434 mso-level-text:; … … 1399 1438 mso-ansi-font-size:10.0pt; 1400 1439 font-family:Wingdings;} 1401 @list l 11402 {mso-list-id: 53240189;1440 @list l2 1441 {mso-list-id:248927538; 1403 1442 mso-list-type:hybrid; 1404 mso-list-template-ids:-1969180246 501091696 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 1405 @list l1:level1 1406 {mso-level-tab-stop:none; 1407 mso-level-number-position:left; 1408 margin-left:.75in; 1409 text-indent:-.25in;} 1410 @list l1:level2 1411 {mso-level-number-format:alpha-lower; 1412 mso-level-tab-stop:none; 1413 mso-level-number-position:left; 1414 margin-left:1.5in; 1415 text-indent:-.25in;} 1416 @list l1:level3 1417 {mso-level-number-format:roman-lower; 1418 mso-level-tab-stop:none; 1419 mso-level-number-position:right; 1420 margin-left:2.0in; 1421 text-indent:-9.0pt;} 1422 @list l1:level4 1423 {mso-level-tab-stop:none; 1424 mso-level-number-position:left; 1425 margin-left:2.5in; 1426 text-indent:-.25in;} 1427 @list l1:level5 1428 {mso-level-number-format:alpha-lower; 1429 mso-level-tab-stop:none; 1430 mso-level-number-position:left; 1431 margin-left:3.0in; 1432 text-indent:-.25in;} 1433 @list l1:level6 1434 {mso-level-number-format:roman-lower; 1435 mso-level-tab-stop:none; 1436 mso-level-number-position:right; 1437 margin-left:3.5in; 1438 text-indent:-9.0pt;} 1439 @list l1:level7 1440 {mso-level-tab-stop:none; 1441 mso-level-number-position:left; 1442 margin-left:4.0in; 1443 text-indent:-.25in;} 1444 @list l1:level8 1445 {mso-level-number-format:alpha-lower; 1446 mso-level-tab-stop:none; 1447 mso-level-number-position:left; 1448 margin-left:4.5in; 1449 text-indent:-.25in;} 1450 @list l1:level9 1451 {mso-level-number-format:roman-lower; 1452 mso-level-tab-stop:none; 1453 mso-level-number-position:right; 1454 margin-left:5.0in; 1455 text-indent:-9.0pt;} 1456 @list l2 1457 {mso-list-id:142163818; 1458 mso-list-type:hybrid; 1459 mso-list-template-ids:773461610 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 1443 mso-list-template-ids:1455452774 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 1460 1444 @list l2:level1 1461 1445 {mso-level-tab-stop:none; … … 1473 1457 text-indent:-9.0pt;} 1474 1458 @list l2:level4 1475 {mso-level-tab-stop: 2.0in;1459 {mso-level-tab-stop:none; 1476 1460 mso-level-number-position:left; 1477 1461 text-indent:-.25in;} 1478 1462 @list l2:level5 1479 {mso-level-tab-stop:2.5in;1480 mso-level-number-position:left;1481 text-indent:-.25in;}1482 @list l2:level61483 {mso-level-tab-stop:3.0in;1484 mso-level-number-position:left;1485 text-indent:-.25in;}1486 @list l2:level71487 {mso-level-tab-stop:3.5in;1488 mso-level-number-position:left;1489 text-indent:-.25in;}1490 @list l2:level81491 {mso-level-tab-stop:4.0in;1492 mso-level-number-position:left;1493 text-indent:-.25in;}1494 @list l2:level91495 {mso-level-tab-stop:4.5in;1496 mso-level-number-position:left;1497 text-indent:-.25in;}1498 @list l31499 {mso-list-id:220874740;1500 mso-list-template-ids:1154798170;}1501 @list l3:level11502 {mso-level-number-format:bullet;1503 mso-level-text:;1504 mso-level-tab-stop:.5in;1505 mso-level-number-position:left;1506 text-indent:-.25in;1507 mso-ansi-font-size:10.0pt;1508 font-family:Symbol;}1509 @list l3:level21510 {mso-level-number-format:bullet;1511 mso-level-text:o;1512 mso-level-tab-stop:1.0in;1513 mso-level-number-position:left;1514 text-indent:-.25in;1515 mso-ansi-font-size:10.0pt;1516 font-family:"Courier New";1517 mso-bidi-font-family:"Times New Roman";}1518 @list l3:level31519 {mso-level-number-format:bullet;1520 mso-level-text:;1521 mso-level-tab-stop:1.5in;1522 mso-level-number-position:left;1523 text-indent:-.25in;1524 mso-ansi-font-size:10.0pt;1525 font-family:Wingdings;}1526 @list l3:level41527 {mso-level-number-format:bullet;1528 mso-level-text:;1529 mso-level-tab-stop:2.0in;1530 mso-level-number-position:left;1531 text-indent:-.25in;1532 mso-ansi-font-size:10.0pt;1533 font-family:Wingdings;}1534 @list l3:level51535 {mso-level-number-format:bullet;1536 mso-level-text:;1537 mso-level-tab-stop:2.5in;1538 mso-level-number-position:left;1539 text-indent:-.25in;1540 mso-ansi-font-size:10.0pt;1541 font-family:Wingdings;}1542 @list l3:level61543 {mso-level-number-format:bullet;1544 mso-level-text:;1545 mso-level-tab-stop:3.0in;1546 mso-level-number-position:left;1547 text-indent:-.25in;1548 mso-ansi-font-size:10.0pt;1549 font-family:Wingdings;}1550 @list l3:level71551 {mso-level-number-format:bullet;1552 mso-level-text:;1553 mso-level-tab-stop:3.5in;1554 mso-level-number-position:left;1555 text-indent:-.25in;1556 mso-ansi-font-size:10.0pt;1557 font-family:Wingdings;}1558 @list l3:level81559 {mso-level-number-format:bullet;1560 mso-level-text:;1561 mso-level-tab-stop:4.0in;1562 mso-level-number-position:left;1563 text-indent:-.25in;1564 mso-ansi-font-size:10.0pt;1565 font-family:Wingdings;}1566 @list l3:level91567 {mso-level-number-format:bullet;1568 mso-level-text:;1569 mso-level-tab-stop:4.5in;1570 mso-level-number-position:left;1571 text-indent:-.25in;1572 mso-ansi-font-size:10.0pt;1573 font-family:Wingdings;}1574 @list l41575 {mso-list-id:223490398;1576 mso-list-template-ids:456303472;}1577 @list l4:level11578 {mso-level-number-format:bullet;1579 mso-level-text:;1580 mso-level-tab-stop:.5in;1581 mso-level-number-position:left;1582 text-indent:-.25in;1583 mso-ansi-font-size:10.0pt;1584 font-family:Symbol;}1585 @list l4:level21586 {mso-level-number-format:bullet;1587 mso-level-text:o;1588 mso-level-tab-stop:1.0in;1589 mso-level-number-position:left;1590 text-indent:-.25in;1591 mso-ansi-font-size:10.0pt;1592 font-family:"Courier New";1593 mso-bidi-font-family:"Times New Roman";}1594 @list l4:level31595 {mso-level-number-format:bullet;1596 mso-level-text:;1597 mso-level-tab-stop:1.5in;1598 mso-level-number-position:left;1599 text-indent:-.25in;1600 mso-ansi-font-size:10.0pt;1601 font-family:Wingdings;}1602 @list l4:level41603 {mso-level-number-format:bullet;1604 mso-level-text:;1605 mso-level-tab-stop:2.0in;1606 mso-level-number-position:left;1607 text-indent:-.25in;1608 mso-ansi-font-size:10.0pt;1609 font-family:Wingdings;}1610 @list l4:level51611 {mso-level-number-format:bullet;1612 mso-level-text:;1613 mso-level-tab-stop:2.5in;1614 mso-level-number-position:left;1615 text-indent:-.25in;1616 mso-ansi-font-size:10.0pt;1617 font-family:Wingdings;}1618 @list l4:level61619 {mso-level-number-format:bullet;1620 mso-level-text:;1621 mso-level-tab-stop:3.0in;1622 mso-level-number-position:left;1623 text-indent:-.25in;1624 mso-ansi-font-size:10.0pt;1625 font-family:Wingdings;}1626 @list l4:level71627 {mso-level-number-format:bullet;1628 mso-level-text:;1629 mso-level-tab-stop:3.5in;1630 mso-level-number-position:left;1631 text-indent:-.25in;1632 mso-ansi-font-size:10.0pt;1633 font-family:Wingdings;}1634 @list l4:level81635 {mso-level-number-format:bullet;1636 mso-level-text:;1637 mso-level-tab-stop:4.0in;1638 mso-level-number-position:left;1639 text-indent:-.25in;1640 mso-ansi-font-size:10.0pt;1641 font-family:Wingdings;}1642 @list l4:level91643 {mso-level-number-format:bullet;1644 mso-level-text:;1645 mso-level-tab-stop:4.5in;1646 mso-level-number-position:left;1647 text-indent:-.25in;1648 mso-ansi-font-size:10.0pt;1649 font-family:Wingdings;}1650 @list l51651 {mso-list-id:248927538;1652 mso-list-type:hybrid;1653 mso-list-template-ids:1455452774 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}1654 @list l5:level11655 {mso-level-tab-stop:none;1656 mso-level-number-position:left;1657 text-indent:-.25in;}1658 @list l5:level21659 1463 {mso-level-number-format:alpha-lower; 1660 1464 mso-level-tab-stop:none; 1661 1465 mso-level-number-position:left; 1662 1466 text-indent:-.25in;} 1663 @list l 5:level31467 @list l2:level6 1664 1468 {mso-level-number-format:roman-lower; 1665 1469 mso-level-tab-stop:none; 1666 1470 mso-level-number-position:right; 1667 1471 text-indent:-9.0pt;} 1668 @list l 5:level41472 @list l2:level7 1669 1473 {mso-level-tab-stop:none; 1670 1474 mso-level-number-position:left; 1671 1475 text-indent:-.25in;} 1672 @list l 5:level51476 @list l2:level8 1673 1477 {mso-level-number-format:alpha-lower; 1674 1478 mso-level-tab-stop:none; 1675 1479 mso-level-number-position:left; 1676 1480 text-indent:-.25in;} 1677 @list l 5:level61481 @list l2:level9 1678 1482 {mso-level-number-format:roman-lower; 1679 1483 mso-level-tab-stop:none; 1680 1484 mso-level-number-position:right; 1681 1485 text-indent:-9.0pt;} 1682 @list l 5:level71683 {mso-l evel-tab-stop:none;1684 mso-l evel-number-position:left;1685 text-indent:-.25in;}1686 @list l 5:level81486 @list l3 1487 {mso-list-id:554396151; 1488 mso-list-type:hybrid; 1489 mso-list-template-ids:-84661598 67698713 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 1490 @list l3:level1 1687 1491 {mso-level-number-format:alpha-lower; 1688 1492 mso-level-tab-stop:none; 1689 1493 mso-level-number-position:left; 1690 text-indent:-.25in;} 1691 @list l5:level9 1494 margin-left:1.25in; 1495 text-indent:-.25in;} 1496 @list l3:level2 1497 {mso-level-number-format:alpha-lower; 1498 mso-level-tab-stop:none; 1499 mso-level-number-position:left; 1500 margin-left:1.75in; 1501 text-indent:-.25in;} 1502 @list l3:level3 1692 1503 {mso-level-number-format:roman-lower; 1693 1504 mso-level-tab-stop:none; 1694 1505 mso-level-number-position:right; 1506 margin-left:2.25in; 1695 1507 text-indent:-9.0pt;} 1508 @list l3:level4 1509 {mso-level-tab-stop:none; 1510 mso-level-number-position:left; 1511 margin-left:2.75in; 1512 text-indent:-.25in;} 1513 @list l3:level5 1514 {mso-level-number-format:alpha-lower; 1515 mso-level-tab-stop:none; 1516 mso-level-number-position:left; 1517 margin-left:3.25in; 1518 text-indent:-.25in;} 1519 @list l3:level6 1520 {mso-level-number-format:roman-lower; 1521 mso-level-tab-stop:none; 1522 mso-level-number-position:right; 1523 margin-left:3.75in; 1524 text-indent:-9.0pt;} 1525 @list l3:level7 1526 {mso-level-tab-stop:none; 1527 mso-level-number-position:left; 1528 margin-left:4.25in; 1529 text-indent:-.25in;} 1530 @list l3:level8 1531 {mso-level-number-format:alpha-lower; 1532 mso-level-tab-stop:none; 1533 mso-level-number-position:left; 1534 margin-left:4.75in; 1535 text-indent:-.25in;} 1536 @list l3:level9 1537 {mso-level-number-format:roman-lower; 1538 mso-level-tab-stop:none; 1539 mso-level-number-position:right; 1540 margin-left:5.25in; 1541 text-indent:-9.0pt;} 1542 @list l4 1543 {mso-list-id:617220658; 1544 mso-list-type:hybrid; 1545 mso-list-template-ids:1177170962 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 1546 @list l4:level1 1547 {mso-level-tab-stop:none; 1548 mso-level-number-position:left; 1549 text-indent:-.25in;} 1550 @list l4:level2 1551 {mso-level-tab-stop:1.0in; 1552 mso-level-number-position:left; 1553 text-indent:-.25in;} 1554 @list l4:level3 1555 {mso-level-tab-stop:1.5in; 1556 mso-level-number-position:left; 1557 text-indent:-.25in;} 1558 @list l4:level4 1559 {mso-level-tab-stop:2.0in; 1560 mso-level-number-position:left; 1561 text-indent:-.25in;} 1562 @list l4:level5 1563 {mso-level-tab-stop:2.5in; 1564 mso-level-number-position:left; 1565 text-indent:-.25in;} 1566 @list l4:level6 1567 {mso-level-tab-stop:3.0in; 1568 mso-level-number-position:left; 1569 text-indent:-.25in;} 1570 @list l4:level7 1571 {mso-level-tab-stop:3.5in; 1572 mso-level-number-position:left; 1573 text-indent:-.25in;} 1574 @list l4:level8 1575 {mso-level-tab-stop:4.0in; 1576 mso-level-number-position:left; 1577 text-indent:-.25in;} 1578 @list l4:level9 1579 {mso-level-tab-stop:4.5in; 1580 mso-level-number-position:left; 1581 text-indent:-.25in;} 1582 @list l5 1583 {mso-list-id:702557187; 1584 mso-list-type:hybrid; 1585 mso-list-template-ids:1734124456 67698689 67698691 67698693 67698689 67698691 67698693 67698689 67698691 67698693;} 1586 @list l5:level1 1587 {mso-level-number-format:bullet; 1588 mso-level-text:; 1589 mso-level-tab-stop:none; 1590 mso-level-number-position:left; 1591 margin-left:39.2pt; 1592 text-indent:-.25in; 1593 font-family:Symbol;} 1594 @list l5:level2 1595 {mso-level-number-format:bullet; 1596 mso-level-text:o; 1597 mso-level-tab-stop:none; 1598 mso-level-number-position:left; 1599 margin-left:75.2pt; 1600 text-indent:-.25in; 1601 font-family:"Courier New";} 1602 @list l5:level3 1603 {mso-level-number-format:bullet; 1604 mso-level-text:; 1605 mso-level-tab-stop:none; 1606 mso-level-number-position:left; 1607 margin-left:111.2pt; 1608 text-indent:-.25in; 1609 font-family:Wingdings;} 1610 @list l5:level4 1611 {mso-level-number-format:bullet; 1612 mso-level-text:; 1613 mso-level-tab-stop:none; 1614 mso-level-number-position:left; 1615 margin-left:147.2pt; 1616 text-indent:-.25in; 1617 font-family:Symbol;} 1618 @list l5:level5 1619 {mso-level-number-format:bullet; 1620 mso-level-text:o; 1621 mso-level-tab-stop:none; 1622 mso-level-number-position:left; 1623 margin-left:183.2pt; 1624 text-indent:-.25in; 1625 font-family:"Courier New";} 1626 @list l5:level6 1627 {mso-level-number-format:bullet; 1628 mso-level-text:; 1629 mso-level-tab-stop:none; 1630 mso-level-number-position:left; 1631 margin-left:219.2pt; 1632 text-indent:-.25in; 1633 font-family:Wingdings;} 1634 @list l5:level7 1635 {mso-level-number-format:bullet; 1636 mso-level-text:; 1637 mso-level-tab-stop:none; 1638 mso-level-number-position:left; 1639 margin-left:255.2pt; 1640 text-indent:-.25in; 1641 font-family:Symbol;} 1642 @list l5:level8 1643 {mso-level-number-format:bullet; 1644 mso-level-text:o; 1645 mso-level-tab-stop:none; 1646 mso-level-number-position:left; 1647 margin-left:291.2pt; 1648 text-indent:-.25in; 1649 font-family:"Courier New";} 1650 @list l5:level9 1651 {mso-level-number-format:bullet; 1652 mso-level-text:; 1653 mso-level-tab-stop:none; 1654 mso-level-number-position:left; 1655 margin-left:327.2pt; 1656 text-indent:-.25in; 1657 font-family:Wingdings;} 1696 1658 @list l6 1697 {mso-list-id: 268514595;1659 {mso-list-id:885795814; 1698 1660 mso-list-type:hybrid; 1699 mso-list-template-ids:-1 814001090 1141245230 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}1661 mso-list-template-ids:-1253415012 67698689 67698691 67698693 67698689 67698691 67698693 67698689 67698691 67698693;} 1700 1662 @list l6:level1 1663 {mso-level-number-format:bullet; 1664 mso-level-text:; 1665 mso-level-tab-stop:none; 1666 mso-level-number-position:left; 1667 margin-left:.25in; 1668 text-indent:-.25in; 1669 font-family:Symbol;} 1670 @list l6:level2 1671 {mso-level-number-format:bullet; 1672 mso-level-text:o; 1673 mso-level-tab-stop:none; 1674 mso-level-number-position:left; 1675 margin-left:.75in; 1676 text-indent:-.25in; 1677 font-family:"Courier New";} 1678 @list l6:level3 1679 {mso-level-number-format:bullet; 1680 mso-level-text:; 1681 mso-level-tab-stop:none; 1682 mso-level-number-position:left; 1683 margin-left:1.25in; 1684 text-indent:-.25in; 1685 font-family:Wingdings;} 1686 @list l6:level4 1687 {mso-level-number-format:bullet; 1688 mso-level-text:; 1689 mso-level-tab-stop:none; 1690 mso-level-number-position:left; 1691 margin-left:1.75in; 1692 text-indent:-.25in; 1693 font-family:Symbol;} 1694 @list l6:level5 1695 {mso-level-number-format:bullet; 1696 mso-level-text:o; 1697 mso-level-tab-stop:none; 1698 mso-level-number-position:left; 1699 margin-left:2.25in; 1700 text-indent:-.25in; 1701 font-family:"Courier New";} 1702 @list l6:level6 1703 {mso-level-number-format:bullet; 1704 mso-level-text:; 1705 mso-level-tab-stop:none; 1706 mso-level-number-position:left; 1707 margin-left:2.75in; 1708 text-indent:-.25in; 1709 font-family:Wingdings;} 1710 @list l6:level7 1711 {mso-level-number-format:bullet; 1712 mso-level-text:; 1713 mso-level-tab-stop:none; 1714 mso-level-number-position:left; 1715 margin-left:3.25in; 1716 text-indent:-.25in; 1717 font-family:Symbol;} 1718 @list l6:level8 1719 {mso-level-number-format:bullet; 1720 mso-level-text:o; 1721 mso-level-tab-stop:none; 1722 mso-level-number-position:left; 1723 margin-left:3.75in; 1724 text-indent:-.25in; 1725 font-family:"Courier New";} 1726 @list l6:level9 1727 {mso-level-number-format:bullet; 1728 mso-level-text:; 1729 mso-level-tab-stop:none; 1730 mso-level-number-position:left; 1731 margin-left:4.25in; 1732 text-indent:-.25in; 1733 font-family:Wingdings;} 1734 @list l7 1735 {mso-list-id:912159059; 1736 mso-list-type:hybrid; 1737 mso-list-template-ids:-2113796054 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 1738 @list l7:level1 1739 {mso-level-tab-stop:none; 1740 mso-level-number-position:left; 1741 margin-left:63.8pt; 1742 text-indent:-.25in;} 1743 @list l7:level2 1744 {mso-level-number-format:alpha-lower; 1745 mso-level-tab-stop:none; 1746 mso-level-number-position:left; 1747 margin-left:99.8pt; 1748 text-indent:-.25in;} 1749 @list l7:level3 1750 {mso-level-number-format:roman-lower; 1751 mso-level-tab-stop:none; 1752 mso-level-number-position:right; 1753 margin-left:135.8pt; 1754 text-indent:-9.0pt;} 1755 @list l7:level4 1756 {mso-level-tab-stop:none; 1757 mso-level-number-position:left; 1758 margin-left:171.8pt; 1759 text-indent:-.25in;} 1760 @list l7:level5 1761 {mso-level-number-format:alpha-lower; 1762 mso-level-tab-stop:none; 1763 mso-level-number-position:left; 1764 margin-left:207.8pt; 1765 text-indent:-.25in;} 1766 @list l7:level6 1767 {mso-level-number-format:roman-lower; 1768 mso-level-tab-stop:none; 1769 mso-level-number-position:right; 1770 margin-left:243.8pt; 1771 text-indent:-9.0pt;} 1772 @list l7:level7 1773 {mso-level-tab-stop:none; 1774 mso-level-number-position:left; 1775 margin-left:279.8pt; 1776 text-indent:-.25in;} 1777 @list l7:level8 1778 {mso-level-number-format:alpha-lower; 1779 mso-level-tab-stop:none; 1780 mso-level-number-position:left; 1781 margin-left:315.8pt; 1782 text-indent:-.25in;} 1783 @list l7:level9 1784 {mso-level-number-format:roman-lower; 1785 mso-level-tab-stop:none; 1786 mso-level-number-position:right; 1787 margin-left:351.8pt; 1788 text-indent:-9.0pt;} 1789 @list l8 1790 {mso-list-id:919948450; 1791 mso-list-template-ids:-445226636;} 1792 @list l8:level1 1793 {mso-level-tab-stop:none; 1794 mso-level-number-position:left; 1795 text-indent:-.25in;} 1796 @list l8:level2 1797 {mso-level-number-format:alpha-lower; 1798 mso-level-tab-stop:1.0in; 1799 mso-level-number-position:left; 1800 text-indent:-.25in;} 1801 @list l8:level3 1802 {mso-level-tab-stop:1.5in; 1803 mso-level-number-position:left; 1804 text-indent:-.25in;} 1805 @list l8:level4 1806 {mso-level-number-format:alpha-lower; 1807 mso-level-tab-stop:2.0in; 1808 mso-level-number-position:left; 1809 text-indent:-.25in;} 1810 @list l8:level5 1811 {mso-level-tab-stop:2.5in; 1812 mso-level-number-position:left; 1813 text-indent:-.25in;} 1814 @list l8:level6 1815 {mso-level-tab-stop:3.0in; 1816 mso-level-number-position:left; 1817 text-indent:-.25in;} 1818 @list l8:level7 1819 {mso-level-tab-stop:3.5in; 1820 mso-level-number-position:left; 1821 text-indent:-.25in;} 1822 @list l8:level8 1823 {mso-level-tab-stop:4.0in; 1824 mso-level-number-position:left; 1825 text-indent:-.25in;} 1826 @list l8:level9 1827 {mso-level-tab-stop:4.5in; 1828 mso-level-number-position:left; 1829 text-indent:-.25in;} 1830 @list l9 1831 {mso-list-id:1005204035; 1832 mso-list-template-ids:-445226636;} 1833 @list l9:level1 1834 {mso-level-tab-stop:none; 1835 mso-level-number-position:left; 1836 margin-left:63.8pt; 1837 text-indent:-.25in;} 1838 @list l9:level2 1839 {mso-level-number-format:alpha-lower; 1840 mso-level-tab-stop:99.8pt; 1841 mso-level-number-position:left; 1842 margin-left:99.8pt; 1843 text-indent:-.25in;} 1844 @list l9:level3 1845 {mso-level-tab-stop:135.8pt; 1846 mso-level-number-position:left; 1847 margin-left:135.8pt; 1848 text-indent:-.25in;} 1849 @list l9:level4 1850 {mso-level-number-format:alpha-lower; 1851 mso-level-tab-stop:171.8pt; 1852 mso-level-number-position:left; 1853 margin-left:171.8pt; 1854 text-indent:-.25in;} 1855 @list l9:level5 1856 {mso-level-tab-stop:207.8pt; 1857 mso-level-number-position:left; 1858 margin-left:207.8pt; 1859 text-indent:-.25in;} 1860 @list l9:level6 1861 {mso-level-tab-stop:243.8pt; 1862 mso-level-number-position:left; 1863 margin-left:243.8pt; 1864 text-indent:-.25in;} 1865 @list l9:level7 1866 {mso-level-tab-stop:279.8pt; 1867 mso-level-number-position:left; 1868 margin-left:279.8pt; 1869 text-indent:-.25in;} 1870 @list l9:level8 1871 {mso-level-tab-stop:315.8pt; 1872 mso-level-number-position:left; 1873 margin-left:315.8pt; 1874 text-indent:-.25in;} 1875 @list l9:level9 1876 {mso-level-tab-stop:351.8pt; 1877 mso-level-number-position:left; 1878 margin-left:351.8pt; 1879 text-indent:-.25in;} 1880 @list l10 1881 {mso-list-id:1074664733; 1882 mso-list-type:hybrid; 1883 mso-list-template-ids:-861403150 1141245230 67698713 67698703 67698703 67698713 67698715 67698703 67698713 67698715;} 1884 @list l10:level1 1701 1885 {mso-level-number-format:alpha-lower; 1702 1886 mso-level-tab-stop:none; … … 1705 1889 text-indent:-.25in; 1706 1890 mso-ansi-font-weight:normal;} 1707 @list l6:level21708 {mso-level-tab-stop:1.0in;1709 mso-level-number-position:left;1710 text-indent:-.25in;}1711 @list l6:level31712 {mso-level-tab-stop:112.5pt;1713 mso-level-number-position:left;1714 margin-left:112.5pt;1715 text-indent:-.25in;}1716 @list l6:level41717 {mso-level-tab-stop:2.0in;1718 mso-level-number-position:left;1719 text-indent:-.25in;}1720 @list l6:level51721 {mso-level-tab-stop:2.5in;1722 mso-level-number-position:left;1723 text-indent:-.25in;}1724 @list l6:level61725 {mso-level-tab-stop:3.0in;1726 mso-level-number-position:left;1727 text-indent:-.25in;}1728 @list l6:level71729 {mso-level-tab-stop:3.5in;1730 mso-level-number-position:left;1731 text-indent:-.25in;}1732 @list l6:level81733 {mso-level-tab-stop:4.0in;1734 mso-level-number-position:left;1735 text-indent:-.25in;}1736 @list l6:level91737 {mso-level-tab-stop:4.5in;1738 mso-level-number-position:left;1739 text-indent:-.25in;}1740 @list l71741 {mso-list-id:273561754;1742 mso-list-template-ids:1775139198;}1743 @list l7:level11744 {mso-level-number-format:bullet;1745 mso-level-text:;1746 mso-level-tab-stop:.5in;1747 mso-level-number-position:left;1748 text-indent:-.25in;1749 mso-ansi-font-size:10.0pt;1750 font-family:Symbol;}1751 @list l7:level21752 {mso-level-number-format:bullet;1753 mso-level-text:o;1754 mso-level-tab-stop:1.0in;1755 mso-level-number-position:left;1756 text-indent:-.25in;1757 mso-ansi-font-size:10.0pt;1758 font-family:"Courier New";1759 mso-bidi-font-family:"Times New Roman";}1760 @list l7:level31761 {mso-level-number-format:bullet;1762 mso-level-text:;1763 mso-level-tab-stop:1.5in;1764 mso-level-number-position:left;1765 text-indent:-.25in;1766 mso-ansi-font-size:10.0pt;1767 font-family:Wingdings;}1768 @list l7:level41769 {mso-level-number-format:bullet;1770 mso-level-text:;1771 mso-level-tab-stop:2.0in;1772 mso-level-number-position:left;1773 text-indent:-.25in;1774 mso-ansi-font-size:10.0pt;1775 font-family:Wingdings;}1776 @list l7:level51777 {mso-level-number-format:bullet;1778 mso-level-text:;1779 mso-level-tab-stop:2.5in;1780 mso-level-number-position:left;1781 text-indent:-.25in;1782 mso-ansi-font-size:10.0pt;1783 font-family:Wingdings;}1784 @list l7:level61785 {mso-level-number-format:bullet;1786 mso-level-text:;1787 mso-level-tab-stop:3.0in;1788 mso-level-number-position:left;1789 text-indent:-.25in;1790 mso-ansi-font-size:10.0pt;1791 font-family:Wingdings;}1792 @list l7:level71793 {mso-level-number-format:bullet;1794 mso-level-text:;1795 mso-level-tab-stop:3.5in;1796 mso-level-number-position:left;1797 text-indent:-.25in;1798 mso-ansi-font-size:10.0pt;1799 font-family:Wingdings;}1800 @list l7:level81801 {mso-level-number-format:bullet;1802 mso-level-text:;1803 mso-level-tab-stop:4.0in;1804 mso-level-number-position:left;1805 text-indent:-.25in;1806 mso-ansi-font-size:10.0pt;1807 font-family:Wingdings;}1808 @list l7:level91809 {mso-level-number-format:bullet;1810 mso-level-text:;1811 mso-level-tab-stop:4.5in;1812 mso-level-number-position:left;1813 text-indent:-.25in;1814 mso-ansi-font-size:10.0pt;1815 font-family:Wingdings;}1816 @list l81817 {mso-list-id:395513838;1818 mso-list-template-ids:-1930940720;}1819 @list l8:level11820 {mso-level-number-format:bullet;1821 mso-level-text:;1822 mso-level-tab-stop:.5in;1823 mso-level-number-position:left;1824 text-indent:-.25in;1825 mso-ansi-font-size:10.0pt;1826 font-family:Symbol;}1827 @list l8:level21828 {mso-level-number-format:bullet;1829 mso-level-text:o;1830 mso-level-tab-stop:1.0in;1831 mso-level-number-position:left;1832 text-indent:-.25in;1833 mso-ansi-font-size:10.0pt;1834 font-family:"Courier New";1835 mso-bidi-font-family:"Times New Roman";}1836 @list l8:level31837 {mso-level-number-format:bullet;1838 mso-level-text:;1839 mso-level-tab-stop:1.5in;1840 mso-level-number-position:left;1841 text-indent:-.25in;1842 mso-ansi-font-size:10.0pt;1843 font-family:Wingdings;}1844 @list l8:level41845 {mso-level-number-format:bullet;1846 mso-level-text:;1847 mso-level-tab-stop:2.0in;1848 mso-level-number-position:left;1849 text-indent:-.25in;1850 mso-ansi-font-size:10.0pt;1851 font-family:Wingdings;}1852 @list l8:level51853 {mso-level-number-format:bullet;1854 mso-level-text:;1855 mso-level-tab-stop:2.5in;1856 mso-level-number-position:left;1857 text-indent:-.25in;1858 mso-ansi-font-size:10.0pt;1859 font-family:Wingdings;}1860 @list l8:level61861 {mso-level-number-format:bullet;1862 mso-level-text:;1863 mso-level-tab-stop:3.0in;1864 mso-level-number-position:left;1865 text-indent:-.25in;1866 mso-ansi-font-size:10.0pt;1867 font-family:Wingdings;}1868 @list l8:level71869 {mso-level-number-format:bullet;1870 mso-level-text:;1871 mso-level-tab-stop:3.5in;1872 mso-level-number-position:left;1873 text-indent:-.25in;1874 mso-ansi-font-size:10.0pt;1875 font-family:Wingdings;}1876 @list l8:level81877 {mso-level-number-format:bullet;1878 mso-level-text:;1879 mso-level-tab-stop:4.0in;1880 mso-level-number-position:left;1881 text-indent:-.25in;1882 mso-ansi-font-size:10.0pt;1883 font-family:Wingdings;}1884 @list l8:level91885 {mso-level-number-format:bullet;1886 mso-level-text:;1887 mso-level-tab-stop:4.5in;1888 mso-level-number-position:left;1889 text-indent:-.25in;1890 mso-ansi-font-size:10.0pt;1891 font-family:Wingdings;}1892 @list l91893 {mso-list-id:586499601;1894 mso-list-template-ids:-1875747298;}1895 @list l9:level11896 {mso-level-tab-stop:.5in;1897 mso-level-number-position:left;1898 text-indent:-.25in;}1899 @list l9:level21900 {mso-level-tab-stop:1.0in;1901 mso-level-number-position:left;1902 text-indent:-.25in;}1903 @list l9:level31904 {mso-level-tab-stop:1.5in;1905 mso-level-number-position:left;1906 text-indent:-.25in;}1907 @list l9:level41908 {mso-level-tab-stop:2.0in;1909 mso-level-number-position:left;1910 text-indent:-.25in;}1911 @list l9:level51912 {mso-level-tab-stop:2.5in;1913 mso-level-number-position:left;1914 text-indent:-.25in;}1915 @list l9:level61916 {mso-level-tab-stop:3.0in;1917 mso-level-number-position:left;1918 text-indent:-.25in;}1919 @list l9:level71920 {mso-level-tab-stop:3.5in;1921 mso-level-number-position:left;1922 text-indent:-.25in;}1923 @list l9:level81924 {mso-level-tab-stop:4.0in;1925 mso-level-number-position:left;1926 text-indent:-.25in;}1927 @list l9:level91928 {mso-level-tab-stop:4.5in;1929 mso-level-number-position:left;1930 text-indent:-.25in;}1931 @list l101932 {mso-list-id:617220658;1933 mso-list-type:hybrid;1934 mso-list-template-ids:1177170962 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}1935 @list l10:level11936 {mso-level-tab-stop:none;1937 mso-level-number-position:left;1938 text-indent:-.25in;}1939 1891 @list l10:level2 1940 {mso-level-tab-stop:1.0in; 1892 {mso-level-number-format:alpha-lower; 1893 mso-level-tab-stop:none; 1941 1894 mso-level-number-position:left; 1942 1895 text-indent:-.25in;} … … 1970 1923 text-indent:-.25in;} 1971 1924 @list l11 1972 {mso-list-id:734669460; 1973 mso-list-type:hybrid; 1974 mso-list-template-ids:1988758972 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 1925 {mso-list-id:1127436158; 1926 mso-list-template-ids:-445226636;} 1975 1927 @list l11:level1 1976 1928 {mso-level-tab-stop:none; … … 1978 1930 text-indent:-.25in;} 1979 1931 @list l11:level2 1980 {mso-level-tab-stop:1.0in; 1932 {mso-level-number-format:alpha-lower; 1933 mso-level-tab-stop:1.0in; 1981 1934 mso-level-number-position:left; 1982 1935 text-indent:-.25in;} … … 1986 1939 text-indent:-.25in;} 1987 1940 @list l11:level4 1988 {mso-level-tab-stop:2.0in; 1941 {mso-level-number-format:alpha-lower; 1942 mso-level-tab-stop:2.0in; 1989 1943 mso-level-number-position:left; 1990 1944 text-indent:-.25in;} … … 2010 1964 text-indent:-.25in;} 2011 1965 @list l12 2012 {mso-list-id: 850026630;1966 {mso-list-id:1130516346; 2013 1967 mso-list-type:hybrid; 2014 mso-list-template-ids: 120980256 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}1968 mso-list-template-ids:-1544127308 67698713 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 2015 1969 @list l12:level1 2016 {mso-level-tab-stop:none; 2017 mso-level-number-position:left; 1970 {mso-level-number-format:alpha-lower; 1971 mso-level-tab-stop:none; 1972 mso-level-number-position:left; 1973 margin-left:1.5in; 2018 1974 text-indent:-.25in;} 2019 1975 @list l12:level2 … … 2021 1977 mso-level-tab-stop:none; 2022 1978 mso-level-number-position:left; 1979 margin-left:2.0in; 2023 1980 text-indent:-.25in;} 2024 1981 @list l12:level3 2025 {mso-level-tab-stop:1.5in; 2026 mso-level-number-position:left; 2027 text-indent:-.25in;} 1982 {mso-level-number-format:roman-lower; 1983 mso-level-tab-stop:none; 1984 mso-level-number-position:right; 1985 margin-left:2.5in; 1986 text-indent:-9.0pt;} 2028 1987 @list l12:level4 2029 {mso-level-tab-stop:2.0in; 2030 mso-level-number-position:left; 1988 {mso-level-tab-stop:none; 1989 mso-level-number-position:left; 1990 margin-left:3.0in; 2031 1991 text-indent:-.25in;} 2032 1992 @list l12:level5 2033 {mso-level-tab-stop:2.5in;2034 mso-level-number-position:left;2035 text-indent:-.25in;}2036 @list l12:level62037 {mso-level-tab-stop:3.0in;2038 mso-level-number-position:left;2039 text-indent:-.25in;}2040 @list l12:level72041 {mso-level-tab-stop:3.5in;2042 mso-level-number-position:left;2043 text-indent:-.25in;}2044 @list l12:level82045 {mso-level-tab-stop:4.0in;2046 mso-level-number-position:left;2047 text-indent:-.25in;}2048 @list l12:level92049 {mso-level-tab-stop:4.5in;2050 mso-level-number-position:left;2051 text-indent:-.25in;}2052 @list l132053 {mso-list-id:919948450;2054 mso-list-template-ids:-445226636;}2055 @list l13:level12056 {mso-level-tab-stop:none;2057 mso-level-number-position:left;2058 text-indent:-.25in;}2059 @list l13:level22060 {mso-level-number-format:alpha-lower;2061 mso-level-tab-stop:1.0in;2062 mso-level-number-position:left;2063 text-indent:-.25in;}2064 @list l13:level32065 {mso-level-tab-stop:1.5in;2066 mso-level-number-position:left;2067 text-indent:-.25in;}2068 @list l13:level42069 {mso-level-number-format:alpha-lower;2070 mso-level-tab-stop:2.0in;2071 mso-level-number-position:left;2072 text-indent:-.25in;}2073 @list l13:level52074 {mso-level-tab-stop:2.5in;2075 mso-level-number-position:left;2076 text-indent:-.25in;}2077 @list l13:level62078 {mso-level-tab-stop:3.0in;2079 mso-level-number-position:left;2080 text-indent:-.25in;}2081 @list l13:level72082 {mso-level-tab-stop:3.5in;2083 mso-level-number-position:left;2084 text-indent:-.25in;}2085 @list l13:level82086 {mso-level-tab-stop:4.0in;2087 mso-level-number-position:left;2088 text-indent:-.25in;}2089 @list l13:level92090 {mso-level-tab-stop:4.5in;2091 mso-level-number-position:left;2092 text-indent:-.25in;}2093 @list l142094 {mso-list-id:1074664733;2095 mso-list-type:hybrid;2096 mso-list-template-ids:2033622918 1141245230 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}2097 @list l14:level12098 1993 {mso-level-number-format:alpha-lower; 2099 1994 mso-level-tab-stop:none; 2100 1995 mso-level-number-position:left; 2101 margin-left:1.0in; 2102 text-indent:-.25in; 2103 mso-ansi-font-weight:normal;} 2104 @list l14:level2 1996 margin-left:3.5in; 1997 text-indent:-.25in;} 1998 @list l12:level6 1999 {mso-level-number-format:roman-lower; 2000 mso-level-tab-stop:none; 2001 mso-level-number-position:right; 2002 margin-left:4.0in; 2003 text-indent:-9.0pt;} 2004 @list l12:level7 2005 {mso-level-tab-stop:none; 2006 mso-level-number-position:left; 2007 margin-left:4.5in; 2008 text-indent:-.25in;} 2009 @list l12:level8 2105 2010 {mso-level-number-format:alpha-lower; 2106 2011 mso-level-tab-stop:none; 2107 2012 mso-level-number-position:left; 2108 text-indent:-.25in;} 2109 @list l14:level3 2110 {mso-level-tab-stop:1.5in; 2111 mso-level-number-position:left; 2112 text-indent:-.25in;} 2113 @list l14:level4 2114 {mso-level-tab-stop:2.0in; 2115 mso-level-number-position:left; 2116 text-indent:-.25in;} 2117 @list l14:level5 2118 {mso-level-tab-stop:2.5in; 2119 mso-level-number-position:left; 2120 text-indent:-.25in;} 2121 @list l14:level6 2122 {mso-level-tab-stop:3.0in; 2123 mso-level-number-position:left; 2124 text-indent:-.25in;} 2125 @list l14:level7 2126 {mso-level-tab-stop:3.5in; 2127 mso-level-number-position:left; 2128 text-indent:-.25in;} 2129 @list l14:level8 2130 {mso-level-tab-stop:4.0in; 2131 mso-level-number-position:left; 2132 text-indent:-.25in;} 2133 @list l14:level9 2134 {mso-level-tab-stop:4.5in; 2135 mso-level-number-position:left; 2136 text-indent:-.25in;} 2137 @list l15 2138 {mso-list-id:1114401595; 2139 mso-list-template-ids:748465434;} 2140 @list l15:level1 2141 {mso-level-tab-stop:.5in; 2142 mso-level-number-position:left; 2143 text-indent:-.25in;} 2144 @list l15:level2 2145 {mso-level-number-format:alpha-upper; 2146 mso-level-tab-stop:1.0in; 2147 mso-level-number-position:left; 2148 text-indent:-.25in;} 2149 @list l15:level3 2150 {mso-level-number-format:bullet; 2151 mso-level-text:; 2152 mso-level-tab-stop:1.5in; 2153 mso-level-number-position:left; 2154 text-indent:-.25in; 2155 mso-ansi-font-size:10.0pt; 2156 font-family:Wingdings;} 2157 @list l15:level4 2158 {mso-level-tab-stop:2.0in; 2159 mso-level-number-position:left; 2160 text-indent:-.25in;} 2161 @list l15:level5 2162 {mso-level-tab-stop:2.5in; 2163 mso-level-number-position:left; 2164 text-indent:-.25in;} 2165 @list l15:level6 2166 {mso-level-tab-stop:3.0in; 2167 mso-level-number-position:left; 2168 text-indent:-.25in;} 2169 @list l15:level7 2170 {mso-level-tab-stop:3.5in; 2171 mso-level-number-position:left; 2172 text-indent:-.25in;} 2173 @list l15:level8 2174 {mso-level-tab-stop:4.0in; 2175 mso-level-number-position:left; 2176 text-indent:-.25in;} 2177 @list l15:level9 2178 {mso-level-tab-stop:4.5in; 2179 mso-level-number-position:left; 2180 text-indent:-.25in;} 2181 @list l16 2013 margin-left:5.0in; 2014 text-indent:-.25in;} 2015 @list l12:level9 2016 {mso-level-number-format:roman-lower; 2017 mso-level-tab-stop:none; 2018 mso-level-number-position:right; 2019 margin-left:5.5in; 2020 text-indent:-9.0pt;} 2021 @list l13 2182 2022 {mso-list-id:1323200535; 2183 2023 mso-list-type:hybrid; 2184 2024 mso-list-template-ids:-720724778 859726762 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 2185 @list l1 6:level12025 @list l13:level1 2186 2026 {mso-level-number-format:alpha-lower; 2187 2027 mso-level-tab-stop:none; … … 2189 2029 margin-left:1.0in; 2190 2030 text-indent:-.25in;} 2031 @list l13:level2 2032 {mso-level-tab-stop:1.0in; 2033 mso-level-number-position:left; 2034 text-indent:-.25in;} 2035 @list l13:level3 2036 {mso-level-tab-stop:1.5in; 2037 mso-level-number-position:left; 2038 text-indent:-.25in;} 2039 @list l13:level4 2040 {mso-level-tab-stop:2.0in; 2041 mso-level-number-position:left; 2042 text-indent:-.25in;} 2043 @list l13:level5 2044 {mso-level-tab-stop:2.5in; 2045 mso-level-number-position:left; 2046 text-indent:-.25in;} 2047 @list l13:level6 2048 {mso-level-tab-stop:3.0in; 2049 mso-level-number-position:left; 2050 text-indent:-.25in;} 2051 @list l13:level7 2052 {mso-level-tab-stop:3.5in; 2053 mso-level-number-position:left; 2054 text-indent:-.25in;} 2055 @list l13:level8 2056 {mso-level-tab-stop:4.0in; 2057 mso-level-number-position:left; 2058 text-indent:-.25in;} 2059 @list l13:level9 2060 {mso-level-tab-stop:4.5in; 2061 mso-level-number-position:left; 2062 text-indent:-.25in;} 2063 @list l14 2064 {mso-list-id:1632129029; 2065 mso-list-template-ids:-445226636;} 2066 @list l14:level1 2067 {mso-level-tab-stop:none; 2068 mso-level-number-position:left; 2069 text-indent:-.25in;} 2070 @list l14:level2 2071 {mso-level-number-format:alpha-lower; 2072 mso-level-tab-stop:1.0in; 2073 mso-level-number-position:left; 2074 text-indent:-.25in;} 2075 @list l14:level3 2076 {mso-level-tab-stop:1.5in; 2077 mso-level-number-position:left; 2078 text-indent:-.25in;} 2079 @list l14:level4 2080 {mso-level-number-format:alpha-lower; 2081 mso-level-tab-stop:2.0in; 2082 mso-level-number-position:left; 2083 text-indent:-.25in;} 2084 @list l14:level5 2085 {mso-level-tab-stop:2.5in; 2086 mso-level-number-position:left; 2087 text-indent:-.25in;} 2088 @list l14:level6 2089 {mso-level-tab-stop:3.0in; 2090 mso-level-number-position:left; 2091 text-indent:-.25in;} 2092 @list l14:level7 2093 {mso-level-tab-stop:3.5in; 2094 mso-level-number-position:left; 2095 text-indent:-.25in;} 2096 @list l14:level8 2097 {mso-level-tab-stop:4.0in; 2098 mso-level-number-position:left; 2099 text-indent:-.25in;} 2100 @list l14:level9 2101 {mso-level-tab-stop:4.5in; 2102 mso-level-number-position:left; 2103 text-indent:-.25in;} 2104 @list l15 2105 {mso-list-id:1634405758; 2106 mso-list-type:hybrid; 2107 mso-list-template-ids:343204784 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 2108 @list l15:level1 2109 {mso-level-tab-stop:none; 2110 mso-level-number-position:left; 2111 margin-left:63.8pt; 2112 text-indent:-.25in;} 2113 @list l15:level2 2114 {mso-level-tab-stop:99.8pt; 2115 mso-level-number-position:left; 2116 margin-left:99.8pt; 2117 text-indent:-.25in;} 2118 @list l15:level3 2119 {mso-level-tab-stop:135.8pt; 2120 mso-level-number-position:left; 2121 margin-left:135.8pt; 2122 text-indent:-.25in;} 2123 @list l15:level4 2124 {mso-level-tab-stop:171.8pt; 2125 mso-level-number-position:left; 2126 margin-left:171.8pt; 2127 text-indent:-.25in;} 2128 @list l15:level5 2129 {mso-level-tab-stop:207.8pt; 2130 mso-level-number-position:left; 2131 margin-left:207.8pt; 2132 text-indent:-.25in;} 2133 @list l15:level6 2134 {mso-level-tab-stop:243.8pt; 2135 mso-level-number-position:left; 2136 margin-left:243.8pt; 2137 text-indent:-.25in;} 2138 @list l15:level7 2139 {mso-level-tab-stop:279.8pt; 2140 mso-level-number-position:left; 2141 margin-left:279.8pt; 2142 text-indent:-.25in;} 2143 @list l15:level8 2144 {mso-level-tab-stop:315.8pt; 2145 mso-level-number-position:left; 2146 margin-left:315.8pt; 2147 text-indent:-.25in;} 2148 @list l15:level9 2149 {mso-level-tab-stop:351.8pt; 2150 mso-level-number-position:left; 2151 margin-left:351.8pt; 2152 text-indent:-.25in;} 2153 @list l16 2154 {mso-list-id:1731538183; 2155 mso-list-template-ids:-445226636;} 2156 @list l16:level1 2157 {mso-level-tab-stop:none; 2158 mso-level-number-position:left; 2159 text-indent:-.25in;} 2191 2160 @list l16:level2 2192 {mso-level-tab-stop:1.0in; 2161 {mso-level-number-format:alpha-lower; 2162 mso-level-tab-stop:1.0in; 2193 2163 mso-level-number-position:left; 2194 2164 text-indent:-.25in;} … … 2198 2168 text-indent:-.25in;} 2199 2169 @list l16:level4 2200 {mso-level-tab-stop:2.0in; 2170 {mso-level-number-format:alpha-lower; 2171 mso-level-tab-stop:2.0in; 2201 2172 mso-level-number-position:left; 2202 2173 text-indent:-.25in;} … … 2222 2193 text-indent:-.25in;} 2223 2194 @list l17 2224 {mso-list-id:1 394309879;2225 mso-list-template-ids: 326264828;}2195 {mso-list-id:1902254926; 2196 mso-list-template-ids:1270895724;} 2226 2197 @list l17:level1 2198 {mso-level-tab-stop:.5in; 2199 mso-level-number-position:left; 2200 text-indent:-.25in;} 2201 @list l17:level2 2202 {mso-level-tab-stop:1.0in; 2203 mso-level-number-position:left; 2204 text-indent:-.25in;} 2205 @list l17:level3 2206 {mso-level-tab-stop:1.5in; 2207 mso-level-number-position:left; 2208 text-indent:-.25in;} 2209 @list l17:level4 2210 {mso-level-tab-stop:2.0in; 2211 mso-level-number-position:left; 2212 text-indent:-.25in;} 2213 @list l17:level5 2214 {mso-level-tab-stop:2.5in; 2215 mso-level-number-position:left; 2216 text-indent:-.25in;} 2217 @list l17:level6 2218 {mso-level-tab-stop:3.0in; 2219 mso-level-number-position:left; 2220 text-indent:-.25in;} 2221 @list l17:level7 2222 {mso-level-tab-stop:3.5in; 2223 mso-level-number-position:left; 2224 text-indent:-.25in;} 2225 @list l17:level8 2226 {mso-level-tab-stop:4.0in; 2227 mso-level-number-position:left; 2228 text-indent:-.25in;} 2229 @list l17:level9 2230 {mso-level-tab-stop:4.5in; 2231 mso-level-number-position:left; 2232 text-indent:-.25in;} 2233 @list l18 2234 {mso-list-id:2114591880; 2235 mso-list-template-ids:-445226636;} 2236 @list l18:level1 2227 2237 {mso-level-tab-stop:none; 2228 2238 mso-level-number-position:left; 2229 2239 text-indent:-.25in;} 2230 @list l1 7:level22240 @list l18:level2 2231 2241 {mso-level-number-format:alpha-lower; 2232 2242 mso-level-tab-stop:1.0in; 2233 2243 mso-level-number-position:left; 2234 text-indent:-.25in; 2235 mso-ansi-font-size:12.0pt; 2236 font-family:"Times New Roman",serif; 2237 mso-ansi-font-weight:normal; 2238 mso-ansi-font-style:normal;} 2239 @list l17:level3 2244 text-indent:-.25in;} 2245 @list l18:level3 2240 2246 {mso-level-tab-stop:1.5in; 2241 2247 mso-level-number-position:left; 2242 2248 text-indent:-.25in;} 2243 @list l1 7:level42249 @list l18:level4 2244 2250 {mso-level-number-format:alpha-lower; 2245 2251 mso-level-tab-stop:2.0in; 2246 2252 mso-level-number-position:left; 2247 2253 text-indent:-.25in;} 2248 @list l1 7:level52254 @list l18:level5 2249 2255 {mso-level-tab-stop:2.5in; 2250 2256 mso-level-number-position:left; 2251 2257 text-indent:-.25in;} 2252 @list l1 7:level62258 @list l18:level6 2253 2259 {mso-level-tab-stop:3.0in; 2254 2260 mso-level-number-position:left; 2255 2261 text-indent:-.25in;} 2256 @list l1 7:level72262 @list l18:level7 2257 2263 {mso-level-tab-stop:3.5in; 2258 2264 mso-level-number-position:left; 2259 2265 text-indent:-.25in;} 2260 @list l1 7:level82266 @list l18:level8 2261 2267 {mso-level-tab-stop:4.0in; 2262 2268 mso-level-number-position:left; 2263 2269 text-indent:-.25in;} 2264 @list l17:level92265 {mso-level-tab-stop:4.5in;2266 mso-level-number-position:left;2267 text-indent:-.25in;}2268 @list l182269 {mso-list-id:1413820461;2270 mso-list-type:hybrid;2271 mso-list-template-ids:2031237610 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}2272 @list l18:level12273 {mso-level-tab-stop:none;2274 mso-level-number-position:left;2275 margin-left:.25in;2276 text-indent:-.25in;}2277 @list l18:level22278 {mso-level-number-format:alpha-lower;2279 mso-level-tab-stop:none;2280 mso-level-number-position:left;2281 margin-left:.75in;2282 text-indent:-.25in;}2283 @list l18:level32284 {mso-level-number-format:roman-lower;2285 mso-level-tab-stop:none;2286 mso-level-number-position:right;2287 margin-left:1.25in;2288 text-indent:-9.0pt;}2289 @list l18:level42290 {mso-level-tab-stop:none;2291 mso-level-number-position:left;2292 margin-left:1.75in;2293 text-indent:-.25in;}2294 @list l18:level52295 {mso-level-number-format:alpha-lower;2296 mso-level-tab-stop:none;2297 mso-level-number-position:left;2298 margin-left:2.25in;2299 text-indent:-.25in;}2300 @list l18:level62301 {mso-level-number-format:roman-lower;2302 mso-level-tab-stop:none;2303 mso-level-number-position:right;2304 margin-left:2.75in;2305 text-indent:-9.0pt;}2306 @list l18:level72307 {mso-level-tab-stop:none;2308 mso-level-number-position:left;2309 margin-left:3.25in;2310 text-indent:-.25in;}2311 @list l18:level82312 {mso-level-number-format:alpha-lower;2313 mso-level-tab-stop:none;2314 mso-level-number-position:left;2315 margin-left:3.75in;2316 text-indent:-.25in;}2317 2270 @list l18:level9 2318 {mso-level-number-format:roman-lower;2319 mso-level-tab-stop:none;2320 mso-level-number-position:right;2321 margin-left:4.25in;2322 text-indent:-9.0pt;}2323 @list l192324 {mso-list-id:1580553544;2325 mso-list-template-ids:-615735862;}2326 @list l19:level12327 {mso-level-tab-stop:.5in;2328 mso-level-number-position:left;2329 text-indent:-.25in;}2330 @list l19:level22331 {mso-level-tab-stop:1.0in;2332 mso-level-number-position:left;2333 text-indent:-.25in;}2334 @list l19:level32335 {mso-level-tab-stop:1.5in;2336 mso-level-number-position:left;2337 text-indent:-.25in;}2338 @list l19:level42339 {mso-level-tab-stop:2.0in;2340 mso-level-number-position:left;2341 text-indent:-.25in;}2342 @list l19:level52343 {mso-level-tab-stop:2.5in;2344 mso-level-number-position:left;2345 text-indent:-.25in;}2346 @list l19:level62347 {mso-level-tab-stop:3.0in;2348 mso-level-number-position:left;2349 text-indent:-.25in;}2350 @list l19:level72351 {mso-level-tab-stop:3.5in;2352 mso-level-number-position:left;2353 text-indent:-.25in;}2354 @list l19:level82355 {mso-level-tab-stop:4.0in;2356 mso-level-number-position:left;2357 text-indent:-.25in;}2358 @list l19:level92359 {mso-level-tab-stop:4.5in;2360 mso-level-number-position:left;2361 text-indent:-.25in;}2362 @list l202363 {mso-list-id:1602683002;2364 mso-list-type:hybrid;2365 mso-list-template-ids:120980256 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}2366 @list l20:level12367 {mso-level-tab-stop:none;2368 mso-level-number-position:left;2369 text-indent:-.25in;}2370 @list l20:level22371 {mso-level-number-format:alpha-lower;2372 mso-level-tab-stop:none;2373 mso-level-number-position:left;2374 text-indent:-.25in;}2375 @list l20:level32376 {mso-level-tab-stop:1.5in;2377 mso-level-number-position:left;2378 text-indent:-.25in;}2379 @list l20:level42380 {mso-level-tab-stop:2.0in;2381 mso-level-number-position:left;2382 text-indent:-.25in;}2383 @list l20:level52384 {mso-level-tab-stop:2.5in;2385 mso-level-number-position:left;2386 text-indent:-.25in;}2387 @list l20:level62388 {mso-level-tab-stop:3.0in;2389 mso-level-number-position:left;2390 text-indent:-.25in;}2391 @list l20:level72392 {mso-level-tab-stop:3.5in;2393 mso-level-number-position:left;2394 text-indent:-.25in;}2395 @list l20:level82396 {mso-level-tab-stop:4.0in;2397 mso-level-number-position:left;2398 text-indent:-.25in;}2399 @list l20:level92400 {mso-level-tab-stop:4.5in;2401 mso-level-number-position:left;2402 text-indent:-.25in;}2403 @list l212404 {mso-list-id:1669404025;2405 mso-list-type:hybrid;2406 mso-list-template-ids:-1814001090 1141245230 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}2407 @list l21:level12408 {mso-level-number-format:alpha-lower;2409 mso-level-tab-stop:none;2410 mso-level-number-position:left;2411 margin-left:1.0in;2412 text-indent:-.25in;2413 mso-ansi-font-weight:normal;}2414 @list l21:level22415 {mso-level-tab-stop:1.0in;2416 mso-level-number-position:left;2417 text-indent:-.25in;}2418 @list l21:level32419 {mso-level-tab-stop:112.5pt;2420 mso-level-number-position:left;2421 margin-left:112.5pt;2422 text-indent:-.25in;}2423 @list l21:level42424 {mso-level-tab-stop:2.0in;2425 mso-level-number-position:left;2426 text-indent:-.25in;}2427 @list l21:level52428 {mso-level-tab-stop:2.5in;2429 mso-level-number-position:left;2430 text-indent:-.25in;}2431 @list l21:level62432 {mso-level-tab-stop:3.0in;2433 mso-level-number-position:left;2434 text-indent:-.25in;}2435 @list l21:level72436 {mso-level-tab-stop:3.5in;2437 mso-level-number-position:left;2438 text-indent:-.25in;}2439 @list l21:level82440 {mso-level-tab-stop:4.0in;2441 mso-level-number-position:left;2442 text-indent:-.25in;}2443 @list l21:level92444 {mso-level-tab-stop:4.5in;2445 mso-level-number-position:left;2446 text-indent:-.25in;}2447 @list l222448 {mso-list-id:1734962708;2449 mso-list-template-ids:-2097672882;}2450 @list l22:level12451 {mso-level-tab-stop:.5in;2452 mso-level-number-position:left;2453 text-indent:-.25in;}2454 @list l22:level22455 {mso-level-number-format:bullet;2456 mso-level-text:o;2457 mso-level-tab-stop:1.0in;2458 mso-level-number-position:left;2459 text-indent:-.25in;2460 mso-ansi-font-size:10.0pt;2461 font-family:"Courier New";2462 mso-bidi-font-family:"Times New Roman";}2463 @list l22:level32464 {mso-level-tab-stop:1.5in;2465 mso-level-number-position:left;2466 text-indent:-.25in;}2467 @list l22:level42468 {mso-level-tab-stop:2.0in;2469 mso-level-number-position:left;2470 text-indent:-.25in;}2471 @list l22:level52472 {mso-level-tab-stop:2.5in;2473 mso-level-number-position:left;2474 text-indent:-.25in;}2475 @list l22:level62476 {mso-level-tab-stop:3.0in;2477 mso-level-number-position:left;2478 text-indent:-.25in;}2479 @list l22:level72480 {mso-level-tab-stop:3.5in;2481 mso-level-number-position:left;2482 text-indent:-.25in;}2483 @list l22:level82484 {mso-level-tab-stop:4.0in;2485 mso-level-number-position:left;2486 text-indent:-.25in;}2487 @list l22:level92488 {mso-level-tab-stop:4.5in;2489 mso-level-number-position:left;2490 text-indent:-.25in;}2491 @list l232492 {mso-list-id:1753089587;2493 mso-list-template-ids:1555050902;}2494 @list l23:level12495 {mso-level-tab-stop:none;2496 mso-level-number-position:left;2497 text-indent:-.25in;}2498 @list l23:level22499 {mso-level-tab-stop:1.0in;2500 mso-level-number-position:left;2501 text-indent:-.25in;}2502 @list l23:level32503 {mso-level-tab-stop:1.5in;2504 mso-level-number-position:left;2505 text-indent:-.25in;}2506 @list l23:level42507 {mso-level-tab-stop:2.0in;2508 mso-level-number-position:left;2509 text-indent:-.25in;}2510 @list l23:level52511 {mso-level-tab-stop:2.5in;2512 mso-level-number-position:left;2513 text-indent:-.25in;}2514 @list l23:level62515 {mso-level-tab-stop:3.0in;2516 mso-level-number-position:left;2517 text-indent:-.25in;}2518 @list l23:level72519 {mso-level-tab-stop:3.5in;2520 mso-level-number-position:left;2521 text-indent:-.25in;}2522 @list l23:level82523 {mso-level-tab-stop:4.0in;2524 mso-level-number-position:left;2525 text-indent:-.25in;}2526 @list l23:level92527 {mso-level-tab-stop:4.5in;2528 mso-level-number-position:left;2529 text-indent:-.25in;}2530 @list l242531 {mso-list-id:1773695911;2532 mso-list-type:hybrid;2533 mso-list-template-ids:-1704541642 595615172 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}2534 @list l24:level12535 {mso-level-tab-stop:none;2536 mso-level-number-position:left;2537 margin-left:.75in;2538 text-indent:-.25in;}2539 @list l24:level22540 {mso-level-number-format:alpha-lower;2541 mso-level-tab-stop:none;2542 mso-level-number-position:left;2543 margin-left:1.25in;2544 text-indent:-.25in;}2545 @list l24:level32546 {mso-level-number-format:roman-lower;2547 mso-level-tab-stop:none;2548 mso-level-number-position:right;2549 margin-left:1.75in;2550 text-indent:-9.0pt;}2551 @list l24:level42552 {mso-level-tab-stop:none;2553 mso-level-number-position:left;2554 margin-left:2.25in;2555 text-indent:-.25in;}2556 @list l24:level52557 {mso-level-number-format:alpha-lower;2558 mso-level-tab-stop:none;2559 mso-level-number-position:left;2560 margin-left:2.75in;2561 text-indent:-.25in;}2562 @list l24:level62563 {mso-level-number-format:roman-lower;2564 mso-level-tab-stop:none;2565 mso-level-number-position:right;2566 margin-left:3.25in;2567 text-indent:-9.0pt;}2568 @list l24:level72569 {mso-level-tab-stop:none;2570 mso-level-number-position:left;2571 margin-left:3.75in;2572 text-indent:-.25in;}2573 @list l24:level82574 {mso-level-number-format:alpha-lower;2575 mso-level-tab-stop:none;2576 mso-level-number-position:left;2577 margin-left:4.25in;2578 text-indent:-.25in;}2579 @list l24:level92580 {mso-level-number-format:roman-lower;2581 mso-level-tab-stop:none;2582 mso-level-number-position:right;2583 margin-left:4.75in;2584 text-indent:-9.0pt;}2585 @list l252586 {mso-list-id:1840269000;2587 mso-list-type:hybrid;2588 mso-list-template-ids:120980256 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}2589 @list l25:level12590 {mso-level-tab-stop:none;2591 mso-level-number-position:left;2592 text-indent:-.25in;}2593 @list l25:level22594 {mso-level-number-format:alpha-lower;2595 mso-level-tab-stop:none;2596 mso-level-number-position:left;2597 text-indent:-.25in;}2598 @list l25:level32599 {mso-level-tab-stop:1.5in;2600 mso-level-number-position:left;2601 text-indent:-.25in;}2602 @list l25:level42603 {mso-level-tab-stop:2.0in;2604 mso-level-number-position:left;2605 text-indent:-.25in;}2606 @list l25:level52607 {mso-level-tab-stop:2.5in;2608 mso-level-number-position:left;2609 text-indent:-.25in;}2610 @list l25:level62611 {mso-level-tab-stop:3.0in;2612 mso-level-number-position:left;2613 text-indent:-.25in;}2614 @list l25:level72615 {mso-level-tab-stop:3.5in;2616 mso-level-number-position:left;2617 text-indent:-.25in;}2618 @list l25:level82619 {mso-level-tab-stop:4.0in;2620 mso-level-number-position:left;2621 text-indent:-.25in;}2622 @list l25:level92623 {mso-level-tab-stop:4.5in;2624 mso-level-number-position:left;2625 text-indent:-.25in;}2626 @list l262627 {mso-list-id:1902254926;2628 mso-list-template-ids:1270895724;}2629 @list l26:level12630 {mso-level-tab-stop:.5in;2631 mso-level-number-position:left;2632 text-indent:-.25in;}2633 @list l26:level22634 {mso-level-tab-stop:1.0in;2635 mso-level-number-position:left;2636 text-indent:-.25in;}2637 @list l26:level32638 {mso-level-tab-stop:1.5in;2639 mso-level-number-position:left;2640 text-indent:-.25in;}2641 @list l26:level42642 {mso-level-tab-stop:2.0in;2643 mso-level-number-position:left;2644 text-indent:-.25in;}2645 @list l26:level52646 {mso-level-tab-stop:2.5in;2647 mso-level-number-position:left;2648 text-indent:-.25in;}2649 @list l26:level62650 {mso-level-tab-stop:3.0in;2651 mso-level-number-position:left;2652 text-indent:-.25in;}2653 @list l26:level72654 {mso-level-tab-stop:3.5in;2655 mso-level-number-position:left;2656 text-indent:-.25in;}2657 @list l26:level82658 {mso-level-tab-stop:4.0in;2659 mso-level-number-position:left;2660 text-indent:-.25in;}2661 @list l26:level92662 {mso-level-tab-stop:4.5in;2663 mso-level-number-position:left;2664 text-indent:-.25in;}2665 @list l272666 {mso-list-id:1949777749;2667 mso-list-template-ids:-863108910;}2668 @list l27:level12669 {mso-level-tab-stop:.5in;2670 mso-level-number-position:left;2671 text-indent:-.25in;}2672 @list l27:level22673 {mso-level-tab-stop:1.0in;2674 mso-level-number-position:left;2675 text-indent:-.25in;}2676 @list l27:level32677 {mso-level-tab-stop:1.5in;2678 mso-level-number-position:left;2679 text-indent:-.25in;}2680 @list l27:level42681 {mso-level-tab-stop:2.0in;2682 mso-level-number-position:left;2683 text-indent:-.25in;}2684 @list l27:level52685 {mso-level-tab-stop:2.5in;2686 mso-level-number-position:left;2687 text-indent:-.25in;}2688 @list l27:level62689 {mso-level-tab-stop:3.0in;2690 mso-level-number-position:left;2691 text-indent:-.25in;}2692 @list l27:level72693 {mso-level-tab-stop:3.5in;2694 mso-level-number-position:left;2695 text-indent:-.25in;}2696 @list l27:level82697 {mso-level-tab-stop:4.0in;2698 mso-level-number-position:left;2699 text-indent:-.25in;}2700 @list l27:level92701 {mso-level-tab-stop:4.5in;2702 mso-level-number-position:left;2703 text-indent:-.25in;}2704 @list l282705 {mso-list-id:2021002967;2706 mso-list-template-ids:449459044;}2707 @list l28:level12708 {mso-level-tab-stop:.5in;2709 mso-level-number-position:left;2710 text-indent:-.25in;}2711 @list l28:level22712 {mso-level-tab-stop:1.0in;2713 mso-level-number-position:left;2714 text-indent:-.25in;}2715 @list l28:level32716 {mso-level-tab-stop:1.5in;2717 mso-level-number-position:left;2718 text-indent:-.25in;}2719 @list l28:level42720 {mso-level-tab-stop:2.0in;2721 mso-level-number-position:left;2722 text-indent:-.25in;}2723 @list l28:level52724 {mso-level-tab-stop:2.5in;2725 mso-level-number-position:left;2726 text-indent:-.25in;}2727 @list l28:level62728 {mso-level-tab-stop:3.0in;2729 mso-level-number-position:left;2730 text-indent:-.25in;}2731 @list l28:level72732 {mso-level-tab-stop:3.5in;2733 mso-level-number-position:left;2734 text-indent:-.25in;}2735 @list l28:level82736 {mso-level-tab-stop:4.0in;2737 mso-level-number-position:left;2738 text-indent:-.25in;}2739 @list l28:level92740 {mso-level-tab-stop:4.5in;2741 mso-level-number-position:left;2742 text-indent:-.25in;}2743 @list l292744 {mso-list-id:2095858496;2745 mso-list-type:hybrid;2746 mso-list-template-ids:-2088890812 709683864 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}2747 @list l29:level12748 {mso-level-tab-stop:none;2749 mso-level-number-position:left;2750 text-indent:-.25in;}2751 @list l29:level22752 {mso-level-tab-stop:1.0in;2753 mso-level-number-position:left;2754 text-indent:-.25in;}2755 @list l29:level32756 {mso-level-tab-stop:1.5in;2757 mso-level-number-position:left;2758 text-indent:-.25in;}2759 @list l29:level42760 {mso-level-tab-stop:2.0in;2761 mso-level-number-position:left;2762 text-indent:-.25in;}2763 @list l29:level52764 {mso-level-tab-stop:2.5in;2765 mso-level-number-position:left;2766 text-indent:-.25in;}2767 @list l29:level62768 {mso-level-tab-stop:3.0in;2769 mso-level-number-position:left;2770 text-indent:-.25in;}2771 @list l29:level72772 {mso-level-tab-stop:3.5in;2773 mso-level-number-position:left;2774 text-indent:-.25in;}2775 @list l29:level82776 {mso-level-tab-stop:4.0in;2777 mso-level-number-position:left;2778 text-indent:-.25in;}2779 @list l29:level92780 {mso-level-tab-stop:4.5in;2781 mso-level-number-position:left;2782 text-indent:-.25in;}2783 @list l302784 {mso-list-id:2114591880;2785 mso-list-template-ids:-445226636;}2786 @list l30:level12787 {mso-level-tab-stop:none;2788 mso-level-number-position:left;2789 text-indent:-.25in;}2790 @list l30:level22791 {mso-level-number-format:alpha-lower;2792 mso-level-tab-stop:1.0in;2793 mso-level-number-position:left;2794 text-indent:-.25in;}2795 @list l30:level32796 {mso-level-tab-stop:1.5in;2797 mso-level-number-position:left;2798 text-indent:-.25in;}2799 @list l30:level42800 {mso-level-number-format:alpha-lower;2801 mso-level-tab-stop:2.0in;2802 mso-level-number-position:left;2803 text-indent:-.25in;}2804 @list l30:level52805 {mso-level-tab-stop:2.5in;2806 mso-level-number-position:left;2807 text-indent:-.25in;}2808 @list l30:level62809 {mso-level-tab-stop:3.0in;2810 mso-level-number-position:left;2811 text-indent:-.25in;}2812 @list l30:level72813 {mso-level-tab-stop:3.5in;2814 mso-level-number-position:left;2815 text-indent:-.25in;}2816 @list l30:level82817 {mso-level-tab-stop:4.0in;2818 mso-level-number-position:left;2819 text-indent:-.25in;}2820 @list l30:level92821 2271 {mso-level-tab-stop:4.5in; 2822 2272 mso-level-number-position:left; … … 2892 2342 <v:imagedata src="gsas2logo.png"/> 2893 2343 <w:wrap type="square" anchory="line"/> 2894 </v:shape><![endif]--><![if !vml]><img width= 96 height=96src=gsas2logo.png2344 </v:shape><![endif]--><![if !vml]><img width=128 height=128 src=gsas2logo.png 2895 2345 align=right alt="Description: GSAS-II logo" v:shapes="Picture_x0020_2"><![endif]><span 2896 2346 style='mso-fareast-font-family:"Times New Roman"'>Help for GSAS-II – Phase Tree … … 2898 2348 2899 2349 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This 2900 is where to find help on the Phase Tree items in GSAS-II. Note that the window 2901 displayed for this page has multiple tabs. The help information is broken down 2902 by tabsection. <o:p></o:p></span></p>2350 is where to find help on the Phase Tree items in GSAS-II. Note that the window displayed 2351 for this page has multiple tabs. The help information is broken down by tab 2352 section. <o:p></o:p></span></p> 2903 2353 2904 2354 <h2 style='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'><a 2905 name= "Phase"><span style='mso-fareast-font-family:"Times New Roman"'>7. Phase2355 name=Phase><span style='mso-fareast-font-family:"Times New Roman"'>7. Phase 2906 2356 data tree items</span></a><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h2> 2907 2357 2908 2358 <p class=MsoNormal style='margin-left:.5in;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'><span 2909 2359 style='mso-fareast-font-family:"Times New Roman"'>When a phase is selected from 2910 the <a href="#Data_tree"><span style='color:windowtext;text-decoration:none; 2911 text-underline:none'>data tree</span></a>, parameters are shown for that 2912 selected phase in a tabbed window. Clicking on each tab raises the windows 2360 the <a href="gsasII.html#Data_tree">data tree</a>, parameters are shown for 2361 that selected phase in a tabbed window. Clicking on each tab raises the windows 2913 2362 listed below. Each tab is identified by the underlined phrase in the following:</span><span 2914 2363 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; … … 2916 2365 2917 2366 <h4 style='margin-left:.25in;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'><a 2918 name="Phase-General">General Phase Parameters</a></h4> 2919 2920 <span style='mso-bookmark:General'></span> 2921 2922 <p class=MsoNormal style='margin-left:.5in;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'><span 2923 style='mso-fareast-font-family:"Times New Roman"'>This gives overall parameters 2924 describing the phase such as the name, space group, the unit cell parameters 2925 and overall parameters for the atom present in the phase. It also has the 2926 controls for Pawley intensity extraction and for computing Fourier maps for 2927 this phase. It can also be used to compute new structures based on the unit 2928 cell and atom <span class=SpellE>poistions</span>. <span class=MsoHyperlink><span 2367 name=Phase-General></a><a name="_General_Phase_Parameters"></a><span 2368 style='mso-bookmark:Phase-General'>General Phase Parameters</span></h4> 2369 2370 <p class=MsoNormal style='margin-left:.5in;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'><a 2371 name=General></a><span style='mso-fareast-font-family:"Times New Roman"'>This 2372 gives overall parameters describing the phase such as the name, space group, 2373 the unit cell parameters and overall parameters for the atom present in the 2374 phase. It also has the controls for Pawley intensity extraction and for 2375 computing Fourier maps for this phase. It can also be used to compute new 2376 structures based on the unit cell and atom positions. <span class=MsoHyperlink><span 2929 2377 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 2930 2378 … … 2935 2383 2936 2384 <p class=MsoListParagraph style='margin-left:1.0in;mso-add-space:auto; 2937 text-indent:-.25in;mso-list:l 2 level1 lfo22;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'><![if !supportLists]><span2385 text-indent:-.25in;mso-list:l0 level1 lfo2;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'><![if !supportLists]><span 2938 2386 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 2939 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span2940 dir=LTR></span><span style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b 2941 style='mso-bidi-font-weight:normal'>Compute’</b> – The compute menu shows 2942 computations that are possiblefor this phase. </span></p>2387 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2388 style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight: 2389 normal'>Compute’</b> – The compute menu shows computations that are possible 2390 for this phase. </span></p> 2943 2391 2944 2392 <p class=MsoNormal style='margin-left:1.5in;mso-add-space:auto;text-indent: 2945 -.25in;mso-list:l 2 level2 lfo22;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'><![if !supportLists]><span2393 -.25in;mso-list:l0 level2 lfo2;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'><![if !supportLists]><span 2946 2394 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 2947 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span2948 dir=LTR></span><b><span style='mso-fareast-font-family:"Times New Roman"'>Fourier 2949 maps</span></b><spanstyle='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>2395 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b><span 2396 style='mso-fareast-font-family:"Times New Roman"'>Fourier maps</span></b><span 2397 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p> 2950 2398 2951 2399 <p class=MsoNormal style='margin-left:.5in;mso-add-space:auto;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'><span … … 2961 2409 map. Peaks that are above ‘Peak cutoff’ % of the maximum will be found in this 2962 2410 procedure; they will be printed on the console and will be shown in the ‘<a 2963 href=" Map_peaks">Map peaks</a>’ page. This page will immediately be <span2964 class=GramE>shown</span> and the peaks will be shown on the structure drawing 2965 for this phase as white3-D crosses.<o:p></o:p></span></p>2411 href="#Phase-Map_peaks">Map peaks</a>’ page. This page will immediately be shown 2412 and the peaks will be shown on the structure drawing for this phase as white 2413 3-D crosses.<o:p></o:p></span></p> 2966 2414 2967 2415 <p class=MsoNormal style='margin-left:1.5in;mso-add-space:auto;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'><b><span … … 2972 2420 style='mso-fareast-font-family:"Times New Roman"'>This performs a charge 2973 2421 flipping <i style='mso-bidi-font-style:normal'>ab initio</i> structure solution 2974 using the method of <span class=SpellE>Oszlanyi</span> & <span 2975 class=SpellE>Suto</span> (Acta <span class=SpellE>Cryst</span>. A60, 134-141, 2976 2004). You will need to select a source for the reflection set and perhaps 2977 select an element for normalization by its form factor, a resolution limit 2978 (usually 0.5A) and a charge flip threshold (usually 0.1); these are found at 2979 the bottom of the <b style='mso-bidi-font-weight:normal'>General</b> window. A 2980 progress bar showing the charge flip residual is shown while the charge flip is 2981 in operation. When the residual is no longer decreasing (be patient – it 2982 doesn’t necessarily fall continuously), press the <b style='mso-bidi-font-weight: 2983 normal'>Cancel</b> button to stop the charge flipping. The resulting map will 2984 be positioned to properly place symmetry operators (NB: depends on the quality 2985 of the resulting phases), searched for peaks and the display shifts to <b 2986 style='mso-bidi-font-weight:normal'>Map peaks</b> to show them.<o:p></o:p></span></p> 2422 using the method of Oszlanyi & Suto (Acta Cryst. A60, 134-141, 2004). You 2423 will need to select a source for the reflection set and perhaps select an 2424 element for normalization by its form factor, a resolution limit (usually 0.5A) 2425 and a charge flip threshold (usually 0.1); these are found at the bottom of the 2426 <b style='mso-bidi-font-weight:normal'>General</b> window. A progress bar showing 2427 the charge flip residual is shown while the charge flip is in operation. When 2428 the residual is no longer decreasing (be patient – it doesn’t necessarily fall 2429 continuously), press the <b style='mso-bidi-font-weight:normal'>Cancel</b> 2430 button to stop the charge flipping. The resulting map will be positioned to 2431 properly place symmetry operators (NB: depends on the quality of the resulting 2432 phases), searched for peaks and the display shifts to <b style='mso-bidi-font-weight: 2433 normal'>Map peaks</b> to show them.<o:p></o:p></span></p> 2987 2434 2988 2435 <p class=MsoNormal style='margin-left:1.5in;mso-add-space:auto;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'><b><span … … 3002 2449 axes, symmetry or unit cell. It is also used to create a magnetic phase from a 3003 2450 chemical (nuclear) phase. One important transformation that can be done here is 3004 for Origin 1 settings to Origin 2 (<a href="#Origin1">described below</a>) <o:p></o:p></span></p> 2451 for Origin 1 settings to Origin 2 (<a href="#_Origin_1_->">described below</a>) 2452 <o:p></o:p></span></p> 3005 2453 3006 2454 <p class=MsoNormal style='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'><span … … 3009 2457 3010 2458 <p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto; 3011 text-indent:-.25in;mso-list:l 2 level1 lfo22;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'><![if !supportLists]><span2459 text-indent:-.25in;mso-list:l0 level1 lfo2;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'><![if !supportLists]><span 3012 2460 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3013 2461 color:windowtext;text-decoration:none;text-underline:none'><span 3014 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 3015 </span></span></span></span><![endif]><span dir=LTR></span><span3016 style='mso-fareast-font-family:"Times New Roman"'>The items in the upper part 3017 of the General page that can be changed are Phase name, Phase type, Space 3018 group, unit cell parameters & refine flag. These are described in turn:<span3019 class=MsoHyperlink><spanstyle='color:windowtext'><o:p></o:p></span></span></span></p>3020 3021 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3022 auto;text-indent:-.25in;mso-list:l 2 level2 lfo22;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'><![if !supportLists]><span2462 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 2463 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 2464 "Times New Roman"'>The items in the upper part of the General page that can be 2465 changed are Phase name, Phase type, Space group, unit cell parameters & 2466 refine flag. These are described in turn:<span class=MsoHyperlink><span 2467 style='color:windowtext'><o:p></o:p></span></span></span></p> 2468 2469 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2470 auto;text-indent:-.25in;mso-list:l0 level2 lfo2;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'><![if !supportLists]><span 3023 2471 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3024 2472 color:windowtext;text-decoration:none;text-underline:none'><span 3025 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 3026 </span></span></span></span><![endif]>< span dir=LTR></span><b style='mso-bidi-font-weight:3027 normal'><spanstyle='mso-fareast-font-family:"Times New Roman"'>Phase name</span></b><span2473 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 2474 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 2475 style='mso-fareast-font-family:"Times New Roman"'>Phase name</span></b><span 3028 2476 style='mso-fareast-font-family:"Times New Roman"'> – this is the name assigned 3029 2477 to this phase. It should only be changed when the phase is initialized or … … 3031 2479 3032 2480 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3033 auto;text-indent:-.25in;mso-list:l 2 level2 lfo22;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'><![if !supportLists]><span2481 auto;text-indent:-.25in;mso-list:l0 level2 lfo2;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'><![if !supportLists]><span 3034 2482 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3035 2483 color:windowtext;text-decoration:none;text-underline:none'><span 3036 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 3037 </span></span></span></span><![endif]>< span dir=LTR></span><b style='mso-bidi-font-weight:3038 normal'><spanstyle='mso-fareast-font-family:"Times New Roman"'>Phase type – </span></b><span3039 style='mso-fareast-font-family:"Times New Roman"'>this can only be set when there3040 are no atoms in the Atoms page for this phase. Select it when the phase is 3041 i nitialized.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>3042 3043 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3044 auto;text-indent:-.25in;mso-list:l 2 level2 lfo22;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'><![if !supportLists]><span2484 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 2485 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 2486 style='mso-fareast-font-family:"Times New Roman"'>Phase type – </span></b><span 2487 style='mso-fareast-font-family:"Times New Roman"'>this can only be set when 2488 there are no atoms in the Atoms page for this phase. Select it when the phase 2489 is initialized.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p> 2490 2491 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2492 auto;text-indent:-.25in;mso-list:l0 level2 lfo2;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'><![if !supportLists]><span 3045 2493 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3046 2494 color:windowtext;text-decoration:none;text-underline:none'><span 3047 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 3048 </span></span></span></span><![endif]>< span dir=LTR></span><b style='mso-bidi-font-weight:3049 normal'><spanstyle='mso-fareast-font-family:"Times New Roman"'>Space group</span></b><span2495 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 2496 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 2497 style='mso-fareast-font-family:"Times New Roman"'>Space group</span></b><span 3050 2498 style='mso-fareast-font-family:"Times New Roman"'> – this should be set when 3051 2499 the phase is initialized; it can be changed later. Be careful about the impact 3052 2500 on Atom site symmetry and multiplicity if you do. GSAS-II will recognize any 3053 legal space group symbol using the short Hermann-<span class=SpellE>Mauguin</span> 3054 forms; put a space between the axial fields (<span class=GramE>e.g.</span> ‘F d 3055 3 m’ not ‘Fd3m’). For space groups with a choice of origin (<span class=GramE>e.g.</span> 3056 F d 3 m), GSAS-II always uses the 2<sup>nd</sup> setting where the center of 3057 inversion is located at the origin. The choice of space group will set the 3058 available unit cell parameters.<span class=MsoHyperlink><span style='color: 3059 windowtext'><o:p></o:p></span></span></span></p> 3060 3061 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3062 auto;text-indent:-.25in;mso-list:l2 level2 lfo22;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'><![if !supportLists]><span 2501 legal space group symbol using the short Hermann-Mauguin forms; put a space 2502 between the axial fields (e.g. ‘F d 3 m’ not ‘Fd3m’). For space groups with a 2503 choice of origin (e.g. F d 3 m), GSAS-II always uses the 2<sup>nd</sup> setting 2504 where the center of inversion is located at the origin. The choice of space 2505 group will set the available unit cell parameters.<span class=MsoHyperlink><span 2506 style='color:windowtext'><o:p></o:p></span></span></span></p> 2507 2508 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2509 auto;text-indent:-.25in;mso-list:l0 level2 lfo2;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'><![if !supportLists]><span 3063 2510 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 3064 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3065 dir=LTR></span><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family: 3066 "Times New Roman"'>Refine unit cell</span></b><span style='mso-fareast-font-family: 3067 "Times New Roman"'> – set this flag to refine the unit cell parameters in a 3068 Rietveld or Pawley refinement. The actual parameters refined are the symmetry 3069 allowed terms (A<sub>0</sub>-A<sub>5</sub>) in the expression</span><i 3070 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif; 3071 mso-fareast-font-family:"Times New Roman"'><br> 2511 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2512 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Refine 2513 unit cell</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – 2514 set this flag to refine the unit cell parameters in a Rietveld or Pawley 2515 refinement. The actual parameters refined are the symmetry allowed terms (A<sub>0</sub>-A<sub>5</sub>) 2516 in the expression</span><i style='mso-bidi-font-style:normal'><span 2517 style='font-family:"Cambria Math",serif;mso-fareast-font-family:"Times New Roman"'><br> 3072 2518 </span></i><!--[if gte msEquation 12]><m:oMathPara><m:oMath><m:sSup><m:sSupPr><span 3073 2519 style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math"; … … 3155 2601 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif; 3156 2602 mso-fareast-font-family:"Times New Roman"'><m:r>kl</m:r></span></i></m:oMath></m:oMathPara><![endif]--><![if !msEquation]><span 3157 style='font-size:1 2.0pt;font-family:"Calibri",sans-serif;mso-ascii-theme-font:3158 m inor-latin;mso-fareast-font-family:"Times New Roman";mso-fareast-theme-font:3159 m inor-fareast;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Arial;3160 mso-bidi- theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:3161 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025" 3162 type="#_x0000_t75" style='width:252pt;height:14pt'>3163 <v:imagedata src="gsasII-phase_files/image0 55.emz" o:title="" chromakey="white"/>3164 </v:shape><![endif]--><![if !vml]><img width= 252 height=143165 src="gsasII-phase_files/image0 56.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>3166 3167 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3168 auto;text-indent:-.25in;mso-list:l 2 level2 lfo22;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'><![if !supportLists]><span2603 style='font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif; 2604 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman"; 2605 mso-fareast-theme-font:minor-fareast;mso-hansi-theme-font:minor-latin; 2606 mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi; 2607 mso-ansi-language:EN-US;mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape 2608 id="_x0000_i1025" type="#_x0000_t75" style='width:251.25pt;height:14.25pt'> 2609 <v:imagedata src="gsasII-phase_files/image001.png" o:title="" chromakey="white"/> 2610 </v:shape><![endif]--><![if !vml]><img width=335 height=19 2611 src="gsasII-phase_files/image002.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p> 2612 2613 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2614 auto;text-indent:-.25in;mso-list:l0 level2 lfo2;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'><![if !supportLists]><span 3169 2615 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3170 2616 color:windowtext;text-decoration:none;text-underline:none'><span 3171 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> 3172 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight: 3173 normal'><span style='mso-fareast-font-family:"Times New Roman"'>a, b, c, alpha, 3174 beta, gamma</span></b><span style='mso-fareast-font-family:"Times New Roman"'> 3175 – lattice parameters; only those permitted by the space group are shown. The <span 3176 class=GramE>volume<span style='mso-spacerun:yes'> </span>is</span> computed 3177 from the values entered.</span><span class=MsoHyperlink><span style='color: 3178 windowtext'><o:p></o:p></span></span></p> 2617 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> 2618 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 2619 style='mso-fareast-font-family:"Times New Roman"'>a, b, c, alpha, beta, gamma</span></b><span 2620 style='mso-fareast-font-family:"Times New Roman"'> – lattice parameters; only 2621 those permitted by the space group are shown. The volume<span 2622 style='mso-spacerun:yes'> </span>is computed from the values entered.</span><span 2623 class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></p> 3179 2624 3180 2625 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 3181 auto;text-indent:-.25in;mso-list:l 2 level1 lfo22;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'><![if !supportLists]><span2626 auto;text-indent:-.25in;mso-list:l0 level1 lfo2;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'><![if !supportLists]><span 3182 2627 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3183 2628 color:windowtext;text-decoration:none;text-underline:none'><span 3184 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 3185 </span></span></span></span><![endif]><span dir=LTR></span><span 3186 style='mso-fareast-font-family:"Times New Roman"'>If there are entries in the 3187 Atoms <span class=GramE>page</span> then the Elements table is shown next on 3188 the General page; you may select the isotope (only relevant for neutron 3189 diffraction experiments). The density (just above the Elements) is computed 3190 depending on this choice, the unit cell volume and the atom fractions/site 3191 multiplicities in the entries on the Atoms page.<span class=MsoHyperlink><span 3192 style='color:windowtext'><o:p></o:p></span></span></span></p> 2629 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 2630 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 2631 "Times New Roman"'>If there are entries in the Atoms page then the Elements 2632 table is shown next on the General page; you may select the isotope (only 2633 relevant for neutron diffraction experiments). The density (just above the 2634 Elements) is computed depending on this choice, the unit cell volume and the 2635 atom fractions/site multiplicities in the entries on the Atoms page.<span 2636 class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p> 3193 2637 3194 2638 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 3195 auto;text-indent:-.25in;mso-list:l 2 level1 lfo22;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'><![if !supportLists]><span2639 auto;text-indent:-.25in;mso-list:l0 level1 lfo2;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'><![if !supportLists]><span 3196 2640 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3197 2641 color:windowtext;text-decoration:none;text-underline:none'><span 3198 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 3199 </span></span></span></span><![endif]><span dir=LTR></span><span3200 style='mso-fareast-font-family:"Times New Roman"'>Next are the Pawley controls.<span3201 class=MsoHyperlink><spanstyle='color:windowtext'><o:p></o:p></span></span></span></p>3202 3203 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3204 auto;text-indent:-.25in;mso-list:l 2 level2 lfo22;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'><![if !supportLists]><span2642 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 2643 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 2644 "Times New Roman"'>Next are the Pawley controls.<span class=MsoHyperlink><span 2645 style='color:windowtext'><o:p></o:p></span></span></span></p> 2646 2647 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2648 auto;text-indent:-.25in;mso-list:l0 level2 lfo2;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'><![if !supportLists]><span 3205 2649 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3206 2650 color:windowtext;text-decoration:none;text-underline:none'><span 3207 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 3208 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight: 3209 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Do Pawley 3210 refinement?</span></b><span style='mso-fareast-font-family:"Times New Roman"'> 3211 – This must be chosen to perform a Pawley refinement as opposed to a Rietveld 3212 refinement for this phase. <b style='mso-bidi-font-weight:normal'>NB:</b> you 3213 probably should clear the <b style='mso-bidi-font-weight:normal'>Histogram 3214 scale factor</b> refinement flag (found in <b style='mso-bidi-font-weight:normal'>Sample 3215 parameters</b> for the powder data set) as it cannot be refined simultaneously 3216 with the Pawley reflection intensities.<span class=MsoHyperlink><span 3217 style='color:windowtext'><o:p></o:p></span></span></span></p> 3218 3219 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3220 auto;text-indent:-.25in;mso-list:l2 level2 lfo22;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'><![if !supportLists]><span 2651 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 2652 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 2653 style='mso-fareast-font-family:"Times New Roman"'>Do Pawley refinement?</span></b><span 2654 style='mso-fareast-font-family:"Times New Roman"'> – This must be chosen to 2655 perform a Pawley refinement as opposed to a Rietveld refinement for this phase. 2656 <b style='mso-bidi-font-weight:normal'>NB:</b> you probably should clear the <b 2657 style='mso-bidi-font-weight:normal'>Histogram scale factor</b> refinement flag 2658 (found in <b style='mso-bidi-font-weight:normal'>Sample parameters</b> for the 2659 powder data set) as it cannot be refined simultaneously with the Pawley 2660 reflection intensities.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p> 2661 2662 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2663 auto;text-indent:-.25in;mso-list:l0 level2 lfo2;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'><![if !supportLists]><span 3221 2664 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3222 2665 color:windowtext;text-decoration:none;text-underline:none'><span 3223 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 3224 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight: 3225 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Pawley <span 3226 class=SpellE>dmin</span></span></b><span style='mso-fareast-font-family:"Times New Roman"'> 3227 – This is the minimum d-spacing to be used in a Pawley refinement. <b 3228 style='mso-bidi-font-weight:normal'>NB:</b> be sure to set this to match the 3229 minimum d-spacing indicated by the powder pattern limits (see <b 3230 style='mso-bidi-font-weight:normal'>Limits</b> for the powder data set).<span 3231 class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p> 3232 3233 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3234 auto;text-indent:-.25in;mso-list:l2 level2 lfo22;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'><![if !supportLists]><span 2666 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 2667 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 2668 style='mso-fareast-font-family:"Times New Roman"'>Pawley dmin</span></b><span 2669 style='mso-fareast-font-family:"Times New Roman"'> – This is the minimum 2670 d-spacing to be used in a Pawley refinement. <b style='mso-bidi-font-weight: 2671 normal'>NB:</b> be sure to set this to match the minimum d-spacing indicated by 2672 the powder pattern limits (see <b style='mso-bidi-font-weight:normal'>Limits</b> 2673 for the powder data set).<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p> 2674 2675 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2676 auto;text-indent:-.25in;mso-list:l0 level2 lfo2;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'><![if !supportLists]><span 3235 2677 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3236 2678 color:windowtext;text-decoration:none;text-underline:none'><span 3237 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 3238 </span></span></span></span><![endif]>< span dir=LTR></span><b style='mso-bidi-font-weight:3239 normal'><spanstyle='mso-fareast-font-family:"Times New Roman"'>Pawley neg. wt.</span></b><span2679 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 2680 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 2681 style='mso-fareast-font-family:"Times New Roman"'>Pawley neg. wt.</span></b><span 3240 2682 style='mso-fareast-font-family:"Times New Roman"'> – This is the weight for a 3241 2683 penalty function applied during a Pawley refinement on resulting negative 3242 intensities. Use with caution; initially try very small values (<span 3243 class=GramE>e.g.</span> .01). A value of zero means no penalty is applied.<span 2684 intensities. Use with caution; initially try very small values (e.g. .01). A 2685 value of zero means no penalty is applied.<span class=MsoHyperlink><span 2686 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 2687 2688 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 2689 auto;text-indent:-.25in;mso-list:l0 level1 lfo2;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'><![if !supportLists]><span 2690 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 2691 color:windowtext;text-decoration:none;text-underline:none'><span 2692 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'> 2693 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 2694 "Times New Roman"'>Fourier map controls are shown next on the General page. A 2695 completed Rietveld or Pawley refinement is required before a Fourier map can be 2696 computed. Select the desired type of map, the source of the reflection set and 2697 the map resolution desired. The peak cutoff is defined as a percentage of the 2698 maximum and defines the lowest level considered in the peak search.<span 2699 class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p> 2700 2701 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 2702 auto;text-indent:-.25in;mso-list:l0 level1 lfo2;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'><![if !supportLists]><span 2703 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 2704 color:windowtext;text-decoration:none;text-underline:none'><span 2705 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'> 2706 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 2707 "Times New Roman"'>Charge flip controls are below the Fourier map controls.<span 3244 2708 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 3245 2709 text-underline:none'><o:p></o:p></span></span></span></p> 3246 2710 3247 <p class=MsoListParagraphCxSpMiddle style='margin-left:1. 0in;mso-add-space:3248 auto;text-indent:-.25in;mso-list:l 2 level1 lfo22;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'><![if !supportLists]><span2711 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2712 auto;text-indent:-.25in;mso-list:l0 level2 lfo2;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'><![if !supportLists]><span 3249 2713 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3250 2714 color:windowtext;text-decoration:none;text-underline:none'><span 3251 style='mso-list:Ignore'> 5.<span style='font:7.0pt "Times New Roman"'> 3252 </span></span></span></span><![endif]>< span dir=LTR></span><span3253 style='mso-fareast-font-family:"Times New Roman"'> Fourier map controls are3254 s hown next on the General page. A completed Rietveld or Pawley refinement is3255 required before a Fourier map can be computed. Select the desired type of map, 3256 the source of the reflection set and the map resolution desired. The peak 3257 cutoff is defined as a percentage of the maximum and defines the lowest level 3258 considered in the peak search.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>3259 3260 <p class=MsoListParagraphCxSpMiddle style='margin-left:1. 0in;mso-add-space:3261 auto;text-indent:-.25in;mso-list:l 2 level1 lfo22;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'><![if !supportLists]><span2715 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 2716 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 2717 style='mso-fareast-font-family:"Times New Roman"'>Reflection set from</span></b><span 2718 style='mso-fareast-font-family:"Times New Roman"'> – This is the source of 2719 structure factors to be used in a charge flip calculation. These may be either 2720 a single crystal data set, or structure factors extracted from a powder pattern 2721 via a Pawley refinement or a Rietveld refinement.<span class=MsoHyperlink><span 2722 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 2723 2724 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2725 auto;text-indent:-.25in;mso-list:l0 level2 lfo2;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'><![if !supportLists]><span 3262 2726 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3263 2727 color:windowtext;text-decoration:none;text-underline:none'><span 3264 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'> 3265 </span></span></span></span><![endif]><span dir=LTR></span><span 3266 style='mso-fareast-font-family:"Times New Roman"'>Charge flip controls are 3267 below the Fourier map controls.<span class=MsoHyperlink><span style='color: 3268 windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 3269 3270 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3271 auto;text-indent:-.25in;mso-list:l2 level2 lfo22;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'><![if !supportLists]><span 2728 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 2729 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 2730 style='mso-fareast-font-family:"Times New Roman"'>Normalizing element </span></b><span 2731 style='mso-fareast-font-family:"Times New Roman"'>– This is an element form 2732 factor chosen to normalize the structure factors before charge flipping. <b 2733 style='mso-bidi-font-weight:normal'>None</b> (the default) can be selected from 2734 the lower right of the Periodic Table display shown when this is selected.<span 2735 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 2736 text-underline:none'><o:p></o:p></span></span></span></p> 2737 2738 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2739 auto;text-indent:-.25in;mso-list:l0 level2 lfo2;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'><![if !supportLists]><span 3272 2740 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3273 2741 color:windowtext;text-decoration:none;text-underline:none'><span 3274 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 3275 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight: 3276 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Reflection set 3277 from</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – This 3278 is the source of structure factors to be used in a charge flip calculation. 3279 These may be either a single crystal data set, or structure factors extracted 3280 from a powder pattern via a Pawley refinement or a Rietveld refinement.<span 3281 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 3282 text-underline:none'><o:p></o:p></span></span></span></p> 3283 3284 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3285 auto;text-indent:-.25in;mso-list:l2 level2 lfo22;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'><![if !supportLists]><span 3286 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3287 color:windowtext;text-decoration:none;text-underline:none'><span 3288 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 3289 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight: 3290 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Normalizing 3291 element </span></b><span style='mso-fareast-font-family:"Times New Roman"'>– 3292 This is an element form factor chosen to normalize the structure factors before 3293 charge flipping. <b style='mso-bidi-font-weight:normal'>None</b> (the default) 3294 can be selected from the lower right of the Periodic Table display shown when 3295 this is selected.<span class=MsoHyperlink><span style='color:windowtext; 3296 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 3297 3298 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3299 auto;text-indent:-.25in;mso-list:l2 level2 lfo22;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'><![if !supportLists]><span 3300 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3301 color:windowtext;text-decoration:none;text-underline:none'><span 3302 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 3303 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight: 3304 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Resolution </span></b><span 2742 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 2743 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 2744 style='mso-fareast-font-family:"Times New Roman"'>Resolution </span></b><span 3305 2745 style='mso-fareast-font-family:"Times New Roman"'>– This is the resolution of 3306 2746 the charge flip map; default is 0.5A. The set of reflections is expanded to a … … 3310 2750 3311 2751 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3312 auto;text-indent:-.25in;mso-list:l 2 level2 lfo22;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'><![if !supportLists]><span2752 auto;text-indent:-.25in;mso-list:l0 level2 lfo2;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'><![if !supportLists]><span 3313 2753 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 3314 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3315 dir=LTR></span><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family: 3316 "Times New Roman"'>k-Factor</span></b><span style='mso-fareast-font-family: 3317 "Times New Roman"'> – This is the threshold on the density map, all densities 3318 below this are charge flipped.</span></p> 3319 3320 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3321 auto;text-indent:-.25in;mso-list:l2 level2 lfo22;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'><![if !supportLists]><span 2754 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2755 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>k-Factor</span></b><span 2756 style='mso-fareast-font-family:"Times New Roman"'> – This is the threshold on 2757 the density map, all densities below this are charge flipped.</span></p> 2758 2759 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2760 auto;text-indent:-.25in;mso-list:l0 level2 lfo2;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'><![if !supportLists]><span 3322 2761 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 3323 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3324 dir=LTR></span><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family: 3325 "Times New Roman"'>k-Max</span></b><span style='mso-fareast-font-family:"Times New Roman"'> 3326 – This is an upper threshold on the density may; all densities above this are 3327 charge flipped. In this way the “uranium solution” problem is avoided. Use 3328 k-Max = 10-12 for equal atomproblems and larger for heavy atom ones.<o:p></o:p></span></p>2762 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2763 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>k-Max</span></b><span 2764 style='mso-fareast-font-family:"Times New Roman"'> – This is an upper threshold 2765 on the density may; all densities above this are charge flipped. In this way 2766 the “uranium solution” problem is avoided. Use k-Max = 10-12 for equal atom 2767 problems and larger for heavy atom ones.<o:p></o:p></span></p> 3329 2768 3330 2769 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 3331 auto;text-indent:-.25in;mso-list:l 2 level1 lfo22;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'><![if !supportLists]><span2770 auto;text-indent:-.25in;mso-list:l0 level1 lfo2;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'><![if !supportLists]><span 3332 2771 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span 3333 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3334 dir=LTR></span><span style='mso-fareast-font-family:"Times New Roman"'>Monte 3335 Carlo/Simulated Annealing controls are at the bottom of the window. (Future 3336 capability &under development).<o:p></o:p></span></p>3337 3338 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3339 auto;text-indent:-.25in;mso-list:l 2 level2 lfo22;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'><![if !supportLists]><span2772 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2773 style='mso-fareast-font-family:"Times New Roman"'>Monte Carlo/Simulated 2774 Annealing controls are at the bottom of the window. (Future capability & 2775 under development).<o:p></o:p></span></p> 2776 2777 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2778 auto;text-indent:-.25in;mso-list:l0 level2 lfo2;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'><![if !supportLists]><span 3340 2779 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 3341 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3342 dir=LTR></span><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family: 3343 "Times New Roman"'>Reflection set from</span></b><span style='mso-fareast-font-family: 3344 "Times New Roman"'> – This is the source of structure factors to be used in a 3345 c harge flip calculation. These may be either a single crystal data set, or3346 structure factors extracted from a powder pattern via a Pawley refinement or a 3347 Rietveldrefinement.<o:p></o:p></span></p>3348 3349 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3350 auto;text-indent:-.25in;mso-list:l 2 level2 lfo22;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'><![if !supportLists]><span2780 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2781 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Reflection 2782 set from</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – 2783 This is the source of structure factors to be used in a charge flip 2784 calculation. These may be either a single crystal data set, or structure 2785 factors extracted from a powder pattern via a Pawley refinement or a Rietveld 2786 refinement.<o:p></o:p></span></p> 2787 2788 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2789 auto;text-indent:-.25in;mso-list:l0 level2 lfo2;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'><![if !supportLists]><span 3351 2790 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3352 2791 color:windowtext;text-decoration:none;text-underline:none'><span 3353 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 3354 </span></span></span></span><![endif]>< span dir=LTR></span><b style='mso-bidi-font-weight:3355 normal'><spanstyle='mso-fareast-font-family:"Times New Roman"'>d-min </span></b><span2792 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 2793 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 2794 style='mso-fareast-font-family:"Times New Roman"'>d-min </span></b><span 3356 2795 style='mso-fareast-font-family:"Times New Roman"'>- This restricts the set of 3357 2796 reflections to be used in the MC/SA run.</span><span class=MsoHyperlink><span … … 3359 2798 3360 2799 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3361 auto;text-indent:-.25in;mso-list:l 2 level2 lfo22;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'><![if !supportLists]><span2800 auto;text-indent:-.25in;mso-list:l0 level2 lfo2;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'><![if !supportLists]><span 3362 2801 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 3363 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3364 dir=LTR></span><spanclass=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span2802 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2803 class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span 3365 2804 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 3366 2805 none;text-underline:none'>MC/SA algorithm</span></b></span><span … … 3370 2809 3371 2810 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3372 auto;text-indent:-.25in;mso-list:l 2 level2 lfo22;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'><![if !supportLists]><span2811 auto;text-indent:-.25in;mso-list:l0 level2 lfo2;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'><![if !supportLists]><span 3373 2812 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3374 2813 color:windowtext;text-decoration:none;text-underline:none'><span 3375 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 3376 </span></span></span></span><![endif]><span dir=LTR></span><span 3377 class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span 3378 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 3379 none;text-underline:none'>Annealing schedule</span></b></span><span 2814 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 2815 </span></span></span></span><![endif]><span class=MsoHyperlink><b 2816 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"; 2817 color:windowtext;text-decoration:none;text-underline:none'>Annealing schedule</span></b></span><span 3380 2818 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3381 color:windowtext;text-decoration:none;text-underline:none'> – This selects the beginning3382 MC/SA “temperature”, final “temperature”, slope and number of trials at each 3383 step.<o:p></o:p></span></span></p>2819 color:windowtext;text-decoration:none;text-underline:none'> – This selects the 2820 beginning MC/SA “temperature”, final “temperature”, slope and number of trials 2821 at each step.<o:p></o:p></span></span></p> 3384 2822 3385 2823 <p class=MsoListParagraphCxSpLast style='margin-left:1.5in;mso-add-space:auto; 3386 text-indent:-.25in;mso-list:l 2 level2 lfo22;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'><![if !supportLists]><span2824 text-indent:-.25in;mso-list:l0 level2 lfo2;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'><![if !supportLists]><span 3387 2825 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3388 2826 color:windowtext;text-decoration:none;text-underline:none'><span 3389 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> 3390 </span></span></span></span><![endif]><span dir=LTR></span><span 3391 class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span 3392 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 3393 none;text-underline:none'>A-jump & B-jump</span></b></span><span 2827 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> 2828 </span></span></span></span><![endif]><span class=MsoHyperlink><b 2829 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"; 2830 color:windowtext;text-decoration:none;text-underline:none'>A-jump & B-jump</span></b></span><span 3394 2831 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3395 color:windowtext;text-decoration:none;text-underline:none'> – If the “<span 3396 class=SpellE>Tremayne</span>” algorithm is chosen these determine the jump 3397 components for each trial.<o:p></o:p></span></span></p> 2832 color:windowtext;text-decoration:none;text-underline:none'> – If the “Tremayne” 2833 algorithm is chosen these determine the jump components for each trial.<o:p></o:p></span></span></p> 3398 2834 3399 2835 <h5 style='margin-left:.5in;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'><a 3400 name="Origin1"></a>Origin 1 -> Origin 2 Transformations</h5> 2836 name=Origin1></a><a name="_Origin_1_->"></a>Origin 1 -> Origin 2 2837 Transformations</h5> 3401 2838 3402 2839 <p class=MsoNormal style='margin-left:1.0in;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'><span … … 3408 2845 point in the structure does not contain a center of symmetry. Origin 1 places 3409 2846 the origin at the highest symmetry setting while Origin 2 places the origin at 3410 a center of symmetry (creating a - <span class=GramE>x,-</span>y,-z symmetry3411 operator, which means that reflection phases can only be 0 or π.) GSAS-II 3412 requires use of the Origin 2 settings because computations are much faster and 3413 s impler without complex structure factors. Alas, the literature contains <span3414 class=GramE>a number of</span> structures reported in Origin 1, where the origin 3415 choice may not be clearly communicated. (The CIF standard does not require that 3416 origin choice be indicated.) When a structure is imported that uses any of the3417 space groups where an origin choice is possible, a message is shown in GSAS-II 3418 notifying the user that they mustconfirm that the origin choice is correct. <o:p></o:p></span></p>2847 a center of symmetry (creating a -x,-y,-z symmetry operator, which means that 2848 reflection phases can only be 0 or π.) GSAS-II requires use of the Origin 2 2849 settings because computations are much faster and simpler without complex 2850 structure factors. Alas, the literature contains a number of structures 2851 reported in Origin 1, where the origin choice may not be clearly communicated. 2852 (The CIF standard does not require that origin choice be indicated.) When a 2853 structure is imported that uses any of the space groups where an origin choice 2854 is possible, a message is shown in GSAS-II notifying the user that they must 2855 confirm that the origin choice is correct. <o:p></o:p></span></p> 3419 2856 3420 2857 <p class=MsoNormal style='margin-left:1.0in;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'><b><span … … 3444 2881 <tr style='mso-yfti-irow:2'> 3445 2882 <td style='padding:.75pt .75pt .75pt .75pt'> 3446 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3447 "Times New Roman"'>Ti</span></span><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p> 2883 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Ti<o:p></o:p></span></p> 3448 2884 </td> 3449 2885 <td style='padding:.75pt .75pt .75pt .75pt'> … … 3498 2934 <tr style='mso-yfti-irow:2'> 3499 2935 <td style='padding:.75pt .75pt .75pt .75pt'> 3500 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3501 "Times New Roman"'>Ti</span></span><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p> 2936 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Ti<o:p></o:p></span></p> 3502 2937 </td> 3503 2938 <td style='padding:.75pt .75pt .75pt .75pt'> … … 3529 2964 <p class=MsoNormal style='margin-left:1.0in;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'><span 3530 2965 style='mso-fareast-font-family:"Times New Roman";color:white;mso-color-alt: 3531 windowtext'>where the origin is shifted by (0,0.</span><span class=GramE><span 3532 style='mso-fareast-font-family:"Times New Roman"'>25,-</span></span><span 3533 style='mso-fareast-font-family:"Times New Roman"'>0.125). <o:p></o:p></span></p> 2966 windowtext'>where the origin is shifted by (0,0.25,-0.125). </span><span 2967 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p> 3534 2968 3535 2969 <p class=MsoNormal style='margin-left:1.0in;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'><!--[if gte vml 1]><v:shape … … 3545 2979 <v:imagedata src="gsasII_files/wrong.png"/> 3546 2980 <w:wrap type="square" anchory="line"/> 3547 </v:shape><![endif]--><![if !vml]><img width= 241 height=1432981 </v:shape><![endif]--><![if !vml]><img width=322 height=190 3548 2982 src="gsasII_files/wrong.png" align=right v:shapes="Picture_x0020_3"><![endif]><span 3549 style='mso-fareast-font-family:"Times New Roman"'>Since GSAS-II always the symmetry 3550 operators for Origin 2, if structure is input incorrectly with the coordinates 3551 set for Origin 1, there are several <span class=GramE>fairly obvious</span> 3552 signs of problems: (1) the site symmetries and multiplicities are wrong, often 3553 giving an incorrect chemical formula, (2) the interatomic distances are 3554 incorrect, and (3) a plot of the structure is improbable. In this case 3555 incorrect multiplicities gives rise to a density of 7.9 g/cc, double the 3556 correct value. Impossible interatomic distances of 1.88Å for <span 3557 class=SpellE><span class=GramE>Ti-Ti</span></span>, and 1.39Å for <span 3558 class=SpellE>Ti</span>-O are seen. The unit cell contents with the wrong space 3559 group operators <span class=GramE>is</span> shown to the right. <o:p></o:p></span></p> 2983 style='mso-fareast-font-family:"Times New Roman"'>Since GSAS-II always the 2984 symmetry operators for Origin 2, if structure is input incorrectly with the 2985 coordinates set for Origin 1, there are several fairly obvious signs of 2986 problems: (1) the site symmetries and multiplicities are wrong, often giving an 2987 incorrect chemical formula, (2) the interatomic distances are incorrect, and 2988 (3) a plot of the structure is improbable. In this case incorrect 2989 multiplicities gives rise to a density of 7.9 g/cc, double the correct value. 2990 Impossible interatomic distances of 1.88Å for Ti-Ti, and 1.39Å for Ti-O are 2991 seen. The unit cell contents with the wrong space group operators is shown to 2992 the right. <o:p></o:p></span></p> 3560 2993 3561 2994 <p class=MsoNormal style='margin-left:1.0in;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'><span 3562 2995 style='mso-fareast-font-family:"Times New Roman"'>With coordinates that match 3563 the space group operations, the correct <span class=SpellE>Ti</span>-O 3564 distances are 1.92Å and 1.97Å and the shortest <span class=SpellE>Ti-Ti</span> 3565 distance is 3.0Å. (Note that interatomic distances can be computed in GSAS-II 3566 using the Phase Atoms tab and the Compute/"Show Distances & 3567 Angles" menu item.) <o:p></o:p></span></p> 2996 the space group operations, the correct Ti-O distances are 1.92Å and 1.97Å and 2997 the shortest Ti-Ti distance is 3.0Å. (Note that interatomic distances can be 2998 computed in GSAS-II using the Phase Atoms tab and the Compute/"Show 2999 Distances & Angles" menu item.) <o:p></o:p></span></p> 3568 3000 3569 3001 <p class=MsoNormal style='margin-left:1.0in;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'><!--[if gte vml 1]><v:shape … … 3579 3011 <v:imagedata src="gsasII_files/xform.png"/> 3580 3012 <w:wrap type="square" anchory="line"/> 3581 </v:shape><![endif]--><![if !vml]><img width= 273 height=3403013 </v:shape><![endif]--><![if !vml]><img width=364 height=453 3582 3014 src="gsasII_files/xform.png" align=right v:shapes="Picture_x0020_4"><![endif]><b><span 3583 3015 style='mso-fareast-font-family:"Times New Roman"'>Transform Origin:</span></b><span 3584 3016 style='mso-fareast-font-family:"Times New Roman"'> To transform a space group 3585 setting from Origin setting 1 to 2, use the Transform option in the Compute menu3586 and then select the last option in the "Common transformations"3017 setting from Origin setting 1 to 2, use the Transform option in the Compute 3018 menu and then select the last option in the "Common transformations" 3587 3019 pulldown menu, which will be setting 1->2 for space groups where both 3588 3020 origins are available, as shown to the right. The transformation matrix will be … … 3596 3028 3597 3029 <h4 style='margin-left:.25in;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'><a 3598 name= "Phase-Data"></a><u>Data</u></h4>3030 name=Phase-Data></a><a name="_Data"></a><u>Data</u></h4> 3599 3031 3600 3032 <p class=MsoNormal style='margin-left:.5in;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'>This 3601 tab serves several purposes. It is used to link histograms to the selected <span3602 class=GramE>phase</span> and it allows the values and refinement flags to be3603 set for the parameters that are defined for each histogram-phase pair, labeled 3604 as HAP parameters. [Note that some GSAS-II parameters are defined for each 3605 phase (atomic positions, for example), other parameters are defined for each 3606 histogram (scale factors and instrumental constants, for example) but the HAP 3607 parameters have values for each histogram in each phase.] It can also be used 3608 to show agraphical representation of an HAP parameter set.</p>3033 tab serves several purposes. It is used to link histograms to the selected 3034 phase and it allows the values and refinement flags to be set for the 3035 parameters that are defined for each histogram-phase pair, labeled as HAP 3036 parameters. [Note that some GSAS-II parameters are defined for each phase 3037 (atomic positions, for example), other parameters are defined for each histogram 3038 (scale factors and instrumental constants, for example) but the HAP parameters 3039 have values for each histogram in each phase.] It can also be used to show a 3040 graphical representation of an HAP parameter set.</p> 3609 3041 3610 3042 <p class=MsoNormal style='margin-left:.5in;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'>The 3611 3043 HAP parameters include: the phase fraction; the sample contribution to peak 3612 broadening: <span class=SpellE>microstrain</span> and crystallite size; a <span 3613 class=SpellE>LeBail</span> intensity extraction flag; hydrostatic/elastic 3614 strain shifts to lattice parameters; corrections to peak intensities due to 3615 experimental effects (preferred orientation, extinction and disordered 3616 solvents).</p> 3044 broadening: microstrain and crystallite size; a LeBail intensity extraction 3045 flag; hydrostatic/elastic strain shifts to lattice parameters; corrections to 3046 peak intensities due to experimental effects (preferred orientation, extinction 3047 and disordered solvents).</p> 3048 3049 <p class=MsoNormal style='margin-left:.5in;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'>For 3050 single crystal data, the only parameters are scale, extinction and disordered 3051 solvent. There is no Sample Parameters histogram scale factor.</p> 3617 3052 3618 3053 <p class=MsoNormal style='margin-left:.5in;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'><b><span … … 3628 3063 3629 3064 <p class=MsoNormal style='margin-left:.5in;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'><b><span 3065 style='mso-fareast-font-family:"Times New Roman"'>LeBail extraction </span></b><span 3066 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p> 3067 3068 <p class=MsoNormal style='margin-left:.5in;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'><span 3069 style='mso-fareast-font-family:"Times New Roman"'>When this is selected, 3070 intensities are set to values that are best-fit using the LeBail intensity 3071 determination method rather than are computed from the atomic information for 3072 the phase. Cycling this setting will reset LeBail extracted intensities to 3073 their default (F<sup>2</sup> = 100).<o:p></o:p></span></p> 3074 3075 <p class=MsoNormal style='margin-left:.5in;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'><b><span 3630 3076 style='mso-fareast-font-family:"Times New Roman"'>Phase fraction</span></b><span 3631 3077 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p> … … 3635 3081 multiplier that determines the relative amount of the selected phase to a 3636 3082 histogram. Note that when the histogram scale factor is varied, these values 3637 are on a relative scale. Conventional practice i tto vary the scale factor and3083 are on a relative scale. Conventional practice is to vary the scale factor and 3638 3084 to not vary the phase fraction for one phase in a histogram. Do not refine the 3639 3085 scale factor and all phase fractions unless a constraint is defined so the 3640 3086 phase fractions add to 1. <o:p></o:p></span></p> 3087 3088 <p class=MsoNormal style='margin-left:.5in;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'><b><span 3089 style='mso-fareast-font-family:"Times New Roman"'>Scale factor<o:p></o:p></span></b></p> 3090 3091 <p class=MsoNormal style='margin-left:.5in;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'><span 3092 style='mso-fareast-font-family:"Times New Roman"'>used for single crystal data: 3093 relates F<sup>2</sup><sub>obs</sub> to F<sup>2</sup><sub>calc</sub>.<o:p></o:p></span></p> 3641 3094 3642 3095 <p class=MsoNormal style='margin-left:.5in;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'><b><span … … 3649 3102 unity. Sizes can be computed in three ways: isotropic, uniaxial and 3650 3103 ellipsoidal. In isotropic broadening, crystallites are assumed to average as 3651 uniform in all directions and a single size value is supplied; with uniaxial broadening,3652 a preferred direction (as a crystallographic axis, such as 0,0,1 is supplied) 3653 -- note that for most crystal systems only one axis makes sense -- and two size 3654 parameters are defined, one for along the axis and one for in the perpendicular 3655 p lane; with ellipsoidal, six terms are used to define a broadening tensor that3656 has arbitrary orientation -- this model may require constraints and is seldomly 3657 needed. Note that size broadening is usually Lorentzian, which corresponds to a 3658 <span class=SpellE>LGmix</span> value of 1.0; if this value is between 0. and 3659 1., both Gaussian and Lorentz size broadening is modeled and a value of 0.0 is 3660 pure Gaussian. Values less than 0. or greater than 1. make no physical sense. <o:p></o:p></span></p> 3661 3662 <p class=MsoNormal style='margin-left:.5in;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'><span 3663 class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>Microstrain</span></b></span><b><span3664 style='mso-fareast-font-family:"Times New Roman"'> peak broadening </span></b><span3104 uniform in all directions and a single size value is supplied; with uniaxial 3105 broadening, a preferred direction (as a crystallographic axis, such as 0,0,1 is 3106 supplied) -- note that for most crystal systems only one axis makes sense -- 3107 and two size parameters are defined, one for along the axis and one for in the 3108 perpendicular plane; with ellipsoidal, six terms are used to define a 3109 broadening tensor that has arbitrary orientation -- this model may require 3110 constraints and is seldomly needed. Note that size broadening is usually 3111 Lorentzian, which corresponds to a LGmix value of 1.0; if this value is between 3112 0. and 1., both Gaussian and Lorentz size broadening is modeled and a value of 3113 0.0 is pure Gaussian. Values less than 0. or greater than 1. make no physical 3114 sense. <o:p></o:p></span></p> 3115 3116 <p class=MsoNormal style='margin-left:.5in;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'><b><span 3117 style='mso-fareast-font-family:"Times New Roman"'>Microstrain peak broadening </span></b><span 3665 3118 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p> 3666 3119 3667 3120 <p class=MsoNormal style='margin-left:.5in;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'><span 3668 3121 style='mso-fareast-font-family:"Times New Roman"'>is computed as unitless 3669 fraction of delta d-space/d-space (or equivalently delta-Q/Q) times 10<sup>6</sup>. 3670 <span class=SpellE>Microstrain</span> can be computed in three ways: isotropic, 3671 uniaxial and generalized. In isotropic broadening, <span class=SpellE>microstrain</span> 3672 broadening assumed to be the same in all crystallographic directions and a 3673 single value is supplied; with uniaxial broadening, a preferred direction (as a 3674 crystallographic axis, such as 0,0,1) is supplied -- note that for most crystal 3675 systems only one axis makes sense -- and two <span class=SpellE>microstrain</span> 3676 parameters are defined, one for along the axis and one for in the perpendicular 3677 plane; with generalized, the Peter Stephens second-order expansion model is 3678 used and the number of terms will depend on the crystal system. It is typically 3679 possible to refine all terms when significant anisotropic strain broadening is 3680 present. Note that <span class=SpellE>microstrain</span> broadening is usually 3681 Lorentzian, which corresponds to a <span class=SpellE>LGmix</span> value of 3682 1.0; if this value is between 0. and 1., both Gaussian and Lorentz broadening 3683 is modeled and a value of 0.0 is pure Gaussian. Values less than 0. or greater 3684 than 1. make no physical sense. <o:p></o:p></span></p> 3685 3686 <p class=MsoNormal style='margin-left:.5in;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'><span 3687 class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>LeBail</span></b></span><b><span 3688 style='mso-fareast-font-family:"Times New Roman"'> intensity extraction </span></b><span 3689 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p> 3690 3691 <p class=MsoNormal style='margin-left:.5in;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'><span 3692 style='mso-fareast-font-family:"Times New Roman"'>When this is selected, 3693 intensities are set to values that are <span class=GramE>best-fit</span> using 3694 the <span class=SpellE>LeBail</span> intensity determination method rather than 3695 are computed from the atomic information for the phase. <o:p></o:p></span></p> 3122 fraction of Δd/d (or equivalently ΔQ/Q) times 10<sup>6</sup>. Microstrain can 3123 be computed in three ways: isotropic, uniaxial and generalized. In isotropic 3124 broadening, microstrain broadening assumed to be the same in all 3125 crystallographic directions and a single value is supplied; with uniaxial 3126 broadening, a preferred direction (as a crystallographic axis, such as 0,0,1) 3127 is supplied -- note that for most crystal systems only one axis makes sense -- 3128 and two microstrain parameters are defined, one for along the axis and one for 3129 in the perpendicular plane; with generalized, the Nicole Popa/Peter Stephens 3130 second-order expansion model is used and the number of terms will depend on the 3131 crystal system. It is typically possible to refine all terms when significant 3132 anisotropic strain broadening is present. Note that microstrain broadening is 3133 usually Lorentzian, which corresponds to a LGmix value of 1.0; if this value is 3134 between 0. and 1., both Gaussian and Lorentz broadening is modeled and a value 3135 of 0.0 is pure Gaussian. Values less than 0. or greater than 1. make no 3136 physical sense. <o:p></o:p></span></p> 3696 3137 3697 3138 <p class=MsoNormal style='margin-left:.5in;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'><b><span … … 3701 3142 <p class=MsoNormal style='margin-left:.5in;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'><span 3702 3143 style='mso-fareast-font-family:"Times New Roman"'>shifts the lattice constants 3703 for the contribution of a phase into a histogram (powder diffraction only). The 3704 values are added to the <a 3144 for the contribution of a phase into a histogram. The values are added to the <a 3705 3145 href="http://gsas-ii.readthedocs.io/en/latest/GSASIIutil.html#gsasiilattice-unit-cells">reciprocal 3706 3146 lattice parameter tensor terms</a>. They must be refined in sequential … … 3711 3151 3712 3152 <p class=MsoNormal style='margin-left:.5in;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'><a 3713 name="Phase-Preferred_orientation"><b><span style='mso-fareast-font-family:"Times New Roman"'>Preferred 3714 orientation</span></b></a><span style='mso-bookmark:Preferred_orientation'></span><span 3153 name="Phase-Preferred_orientation"><b><span style='mso-fareast-font-family: 3154 "Times New Roman"'>Preferred orientation</span></b></a><span style='mso-bookmark: 3155 Phase-Preferred_orientation'></span><a name="Preferred_orientation"></a><span 3715 3156 style='mso-fareast-font-family:"Times New Roman"'> <o:p></o:p></span></p> 3716 3157 … … 3720 3161 model is possible with the "<u><span style='color:blue'><a href="#Texture">Texture</a></span></u>" 3721 3162 tab (which usually requires multiple histograms at different sample or detector 3722 settings). The approaches available here are March- <span class=SpellE>Dollase</span>,3723 which requires a definition of a unique axis (in crystallographic coordinates) 3724 a nd the relative amount of excess or depletion of crystallites in that3725 direction; or Spherical Harmonics, where the selection of an order determines 3726 the shape of the probability surface (which is always constrained to matchthe3727 symmetry of thecrystal system). <o:p></o:p></span></p>3163 settings). The approaches available here are March-Dollase, which requires a 3164 definition of a unique axis (in crystallographic coordinates) and the relative 3165 amount of excess or depletion of crystallites in that direction; or Spherical 3166 Harmonics, where the selection of an order determines the shape of the 3167 probability surface (which is always constrained to match the symmetry of the 3168 crystal system). <o:p></o:p></span></p> 3728 3169 3729 3170 <p class=MsoNormal style='margin-left:.5in;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'><b><span … … 3732 3173 3733 3174 <p class=MsoNormal style='margin-left:.5in;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'><span 3734 style='mso-fareast-font-family:"Times New Roman"'>can occur when 3735 crystals/crystallites have minimal mosaic character, which results in lowering 3736 of diffraction intensities for the most intense reflections. This is not 3737 commonly seen in powder diffraction. <o:p></o:p></span></p> 3175 style='mso-fareast-font-family:"Times New Roman"'>can occur when crystals/crystallites 3176 have minimal mosaic character, which results in lowering of diffraction 3177 intensities for the most intense reflections. This is not commonly seen in CW powder 3178 diffraction, but can be more apparent in neutron TOF data. For single crystal 3179 data the extinction model is more complex allowing for primary and two types of 3180 secondary extinction.<o:p></o:p></span></p> 3738 3181 3739 3182 <p class=MsoNormal style='margin-left:.5in;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'><b><span 3740 style='mso-fareast-font-family:"Times New Roman"'>Disordered solvent </span></b><span3741 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>3183 style='mso-fareast-font-family:"Times New Roman"'>Disordered solvent – Babinet A 3184 & B</span></b><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p> 3742 3185 3743 3186 <p class=MsoNormal style='margin-left:.5in;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'><span 3744 style='mso-fareast-font-family:"Times New Roman"'>This correction, using the <span 3745 class=SpellE>Babinet</span> model, is typically used to treat scattering from 3746 water that is not well-ordered in protein structures. It probably makes no 3747 sense in any other application. <o:p></o:p></span></p> 3187 style='mso-fareast-font-family:"Times New Roman"'>This correction, using the 3188 Babinet model, is typically used to treat scattering from solvent that is not 3189 well-ordered in protein structures. It probably makes no sense in most any 3190 other application. <o:p></o:p></span></p> 3191 3192 <p class=MsoNormal style='margin-left:.5in;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'><b><span 3193 style='mso-fareast-font-family:"Times New Roman"'>Merohedral twins<o:p></o:p></span></b></p> 3194 3195 <p class=MsoNormal style='margin-left:.5in;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'><span 3196 style='mso-fareast-font-family:"Times New Roman"'>Used for single crystal data; 3197 gives twin law transformation matrix and fraction for each twin member. These 3198 are for merohedral twins where the observed structure factors are a composite 3199 of contributions from each twin. Twin fractions are automatically constrained 3200 to sum to unity.<o:p></o:p></span></p> 3748 3201 3749 3202 <h5 style='margin-left:.5in;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'><span … … 3751 3204 3752 3205 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 3753 margin-left:.5in;text-indent:-.25in;mso-list:l 26 level1 lfo23;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'><![if !supportLists]><span3206 margin-left:.5in;text-indent:-.25in;mso-list:l17 level1 lfo4;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'><![if !supportLists]><span 3754 3207 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 3755 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3756 dir=LTR></span><span style='mso-fareast-font-family:"Times New Roman"'>In this 3757 tab, menu items allow copying values or refinement flags to histograms/phases 3758 and selection of whichhistograms are used in the current phase. <o:p></o:p></span></p>3208 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3209 style='mso-fareast-font-family:"Times New Roman"'>In this tab, menu items allow 3210 copying values or refinement flags to histograms/phases and selection of which 3211 histograms are used in the current phase. <o:p></o:p></span></p> 3759 3212 3760 3213 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 3761 margin-left:.5in;text-indent:-.25in;mso-list:l 26 level1 lfo23;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'><![if !supportLists]><span3214 margin-left:.5in;text-indent:-.25in;mso-list:l17 level1 lfo4;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'><![if !supportLists]><span 3762 3215 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 3763 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3764 dir=LTR></span><span style='mso-fareast-font-family:"Times New Roman"'>The plot 3765 selection items allow for three dimensional representations of the <span 3766 class=SpellE>microstrain</span> or crystallite size distributions (which are 3767 spheres for isotropic treatments); preferred orientation can be plotted as a 3768 Psi scan (a plot of relative crystallite abundance for a particular reflection 3769 a s a function of azimuthal angle) or as an inverse pole figure (which shows in3770 a stereographic projection the probability distribution for different 3771 reciprocal lattice directions for aparticular sample orientation). <o:p></o:p></span></p>3216 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3217 style='mso-fareast-font-family:"Times New Roman"'>The plot selection items 3218 allow for three dimensional representations of the microstrain or crystallite 3219 size distributions (which are spheres for isotropic treatments); preferred 3220 orientation can be plotted as a Psi scan (a plot of relative crystallite 3221 abundance for a particular reflection as a function of azimuthal angle) or as 3222 an inverse pole figure (which shows in a stereographic projection the 3223 probability distribution for different reciprocal lattice directions for a 3224 particular sample orientation). <o:p></o:p></span></p> 3772 3225 3773 3226 <h4 style='margin-left:.25in;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'><a 3774 name= "Phase-Atoms"></a><u>Atoms</u><span class=MsoHyperlink><span style='font-size:3775 12.0pt;font-family:"Times New Roman",serif;color:#4F4FFF;font-style:normal;3776 text-decoration:none;text-underline:none'><o:p></o:p></span></span></h4>3227 name=Phase-Atoms></a><a name="_Atoms"></a><u>Atoms</u><span class=MsoHyperlink><span 3228 style='font-size:12.0pt;font-family:"Times New Roman",serif;color:#4F4FFF; 3229 font-style:normal;text-decoration:none;text-underline:none'><o:p></o:p></span></span></h4> 3777 3230 3778 3231 <p class=MsoNormal style='margin-left:.5in;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'>This 3779 is the table of parameters for the atoms in this crystal structure model. The 3780 menu controls allow manipulation of the values, refinement flags as well as 3781 initiate calculations of geometrical values (distances & angles) among the 3782 atoms.</p> 3232 is the table of parameters for the atoms in this crystal structure model. The menu 3233 controls allow manipulation of the values, refinement flags as well as initiate 3234 calculations of geometrical values (distances & angles) among the atoms.</p> 3783 3235 3784 3236 <h5 style='margin-left:.5in;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'><span … … 3788 3240 3789 3241 <p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto; 3790 text-indent:-.25in;mso-list:l 5 level1 lfo24;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'><![if !supportLists]><span3242 text-indent:-.25in;mso-list:l2 level1 lfo6;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'><![if !supportLists]><span 3791 3243 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 3792 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3793 dir=LTR></span>1. Atom selection from table - These are controlled by the mouse 3794 and the Shift/Ctrl/Alt keys. Note that for most purposes (one exception is atom 3795 reordering which requires an Alt-Left-click on the rows), selection of any cell 3796 for an atom will work equivalently with selection of the entire row:</p> 3797 3798 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3799 auto;text-indent:-.25in;mso-list:l5 level2 lfo24;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'><![if !supportLists]><span 3244 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>1. 3245 Atom selection from table - These are controlled by the mouse and the Shift/Ctrl/Alt 3246 keys. Note that for most purposes (one exception is atom reordering which 3247 requires an Alt-Left-click on the rows), selection of any cell for an atom will 3248 work equivalently with selection of the entire row. Upon selection the atoms 3249 will turn green in the structure drawing:</p> 3250 3251 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3252 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 3800 3253 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3801 3254 color:windowtext;text-decoration:none;text-underline:none'><span 3802 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 3803 </span></span></span></span><![endif]>< span dir=LTR></span><b style='mso-bidi-font-weight:3804 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Left Mouse 3805 Button (LMB)</span></b><span style='mso-fareast-font-family:"Times New Roman"'> 3806 – on a row number selects the atom.<span class=MsoHyperlink><span 3807 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>3808 3809 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3810 auto;text-indent:-.25in;mso-list:l 5 level2 lfo24;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'><![if !supportLists]><span3255 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 3256 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 3257 style='mso-fareast-font-family:"Times New Roman"'>Left Mouse Button (LMB)</span></b><span 3258 style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects 3259 the atom.<span class=MsoHyperlink><span style='color:windowtext;text-decoration: 3260 none;text-underline:none'><o:p></o:p></span></span></span></p> 3261 3262 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3263 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 3811 3264 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3812 3265 color:windowtext;text-decoration:none;text-underline:none'><span 3813 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 3814 </span></span></span></span><![endif]>< span dir=LTR></span><b style='mso-bidi-font-weight:3815 normal'><spanstyle='mso-fareast-font-family:"Times New Roman"'>Shift LMB</span></b><span3266 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 3267 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 3268 style='mso-fareast-font-family:"Times New Roman"'>Shift LMB</span></b><span 3816 3269 style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects 3817 3270 all atoms from last selection to the selected row (or top is none previously … … 3820 3273 3821 3274 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3822 auto;text-indent:-.25in;mso-list:l 5 level2 lfo24;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'><![if !supportLists]><span3275 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 3823 3276 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3824 3277 color:windowtext;text-decoration:none;text-underline:none'><span 3825 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 3826 </span></span></span></span><![endif]>< span dir=LTR></span><b style='mso-bidi-font-weight:3827 normal'><spanstyle='mso-fareast-font-family:"Times New Roman"'>Ctrl LMB</span></b><span3828 style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects/deselects3829 the atom.<span class=MsoHyperlink><span style='color:windowtext;text-decoration: 3830 none;text-underline:none'><o:p></o:p></span></span></span></p>3831 3832 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3833 auto;text-indent:-.25in;mso-list:l 5 level2 lfo24;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'><![if !supportLists]><span3278 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 3279 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 3280 style='mso-fareast-font-family:"Times New Roman"'>Ctrl LMB</span></b><span 3281 style='mso-fareast-font-family:"Times New Roman"'> – on a row number 3282 selects/deselects the atom.<span class=MsoHyperlink><span style='color:windowtext; 3283 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 3284 3285 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3286 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 3834 3287 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3835 3288 color:windowtext;text-decoration:none;text-underline:none'><span 3836 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 3837 </span></span></span></span><![endif]>< span dir=LTR></span><b style='mso-bidi-font-weight:3838 normal'><spanstyle='mso-fareast-font-family:"Times New Roman"'>Alt LMB</span></b><span3289 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 3290 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 3291 style='mso-fareast-font-family:"Times New Roman"'>Alt LMB</span></b><span 3839 3292 style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects 3840 3293 that atom for moving; the status line at bottom of window will show name of 3841 atom selected. Use <b style='mso-bidi-font-weight:normal'>Alt LMB</b> again to select3842 a target row for this atom; insertion will be before this row and the table3843 will be updated to show the change. NB: <span class=GramE>the</span> <b 3844 style='mso-bidi-font-weight:normal'>Draw Atoms</b> list is not updated by this 3845 c hange.<span class=MsoHyperlink><span style='color:windowtext;text-decoration:3846 none;text-underline:none'><o:p></o:p></span></span></span></p>3294 atom selected. Use <b style='mso-bidi-font-weight:normal'>Alt LMB</b> again to 3295 select a target row for this atom; insertion will be before this row and the 3296 table will be updated to show the change. NB: the <b style='mso-bidi-font-weight: 3297 normal'>Draw Atoms</b> list is not updated by this change.<span 3298 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 3299 text-underline:none'><o:p></o:p></span></span></span></p> 3847 3300 3848 3301 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 3849 auto;text-indent:-.25in;mso-list:l 5 level1 lfo24;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'><![if !supportLists]><span3302 auto;text-indent:-.25in;mso-list:l2 level1 lfo6;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'><![if !supportLists]><span 3850 3303 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3851 3304 color:windowtext;text-decoration:none;text-underline:none'><span 3852 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 3853 </span></span></span></span><![endif]>< span dir=LTR></span><b style='mso-bidi-font-weight:3854 normal'>Double left click a Type column heading</b>: a dialog box is shown that 3855 allows you toselect all atoms with that type. <span class=MsoHyperlink><span3305 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 3306 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Double 3307 left click a Type column heading</b>: a dialog box is shown that allows you to 3308 select all atoms with that type. <span class=MsoHyperlink><span 3856 3309 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 3857 3310 none;text-underline:none'><o:p></o:p></span></span></p> 3858 3311 3859 3312 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 3860 auto;text-indent:-.25in;mso-list:l 5 level1 lfo24;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'><![if !supportLists]><span3313 auto;text-indent:-.25in;mso-list:l2 level1 lfo6;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'><![if !supportLists]><span 3861 3314 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3862 3315 color:windowtext;text-decoration:none;text-underline:none'><span 3863 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 3864 </span></span></span></span><![endif]>< span dir=LTR></span><b style='mso-bidi-font-weight:3865 normal'>Doubleclick a refine or I/A column heading</b><span style='mso-fareast-font-family:3316 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 3317 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Double 3318 click a refine or I/A column heading</b><span style='mso-fareast-font-family: 3866 3319 "Times New Roman"'>: a dialog box will be shown with choices to be applied to 3867 3320 every atom in the list.<span class=MsoHyperlink><span style='color:windowtext; … … 3869 3322 3870 3323 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 3871 auto;text-indent:-.25in;mso-list:l 5 level1 lfo24;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'><![if !supportLists]><span3324 auto;text-indent:-.25in;mso-list:l2 level1 lfo6;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'><![if !supportLists]><span 3872 3325 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3873 3326 color:windowtext;text-decoration:none;text-underline:none'><span 3874 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 3875 </span></span></span></span><![endif]>< span dir=LTR></span><b style='mso-bidi-font-weight:3876 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Atom data item 3877 editing tools</span></b><span style='mso-fareast-font-family:"Times New Roman"'> 3878 – These are controlled by the mouse (<b style='mso-bidi-font-weight:normal'>Alt</b> 3879 ignored, <b style='mso-bidi-font-weight:normal'>Shift</b> & <b 3880 style='mso-bidi-font-weight:normal'>Ctrl</b> allow selection of multiple <span 3881 class=GramE>cells</span> but no use is made of them). An individual data item 3882 can be cut/pasted anywhere including from/to another document. Bad entries are 3883 rejected. If any entry is changed, press <b style='mso-bidi-font-weight:normal'>Enter</b> 3884 key or select another atom entry to apply the change.<span class=MsoHyperlink><span 3885 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>3886 3887 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3888 auto;text-indent:-.25in;mso-list:l 5 level2 lfo24;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'><![if !supportLists]><span3327 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 3328 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 3329 style='mso-fareast-font-family:"Times New Roman"'>Atom data item editing tools</span></b><span 3330 style='mso-fareast-font-family:"Times New Roman"'> – These are controlled by 3331 the mouse (<b style='mso-bidi-font-weight:normal'>Alt</b> ignored, <b 3332 style='mso-bidi-font-weight:normal'>Shift</b> & <b style='mso-bidi-font-weight: 3333 normal'>Ctrl</b> allow selection of multiple cells but no use is made of them). 3334 An individual data item can be cut/pasted anywhere including from/to another 3335 document. Bad entries are rejected. If any entry is changed, press <b 3336 style='mso-bidi-font-weight:normal'>Enter</b> key or select another atom entry 3337 to apply the change.<span class=MsoHyperlink><span style='color:windowtext; 3338 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 3339 3340 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3341 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 3889 3342 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3890 3343 color:windowtext;text-decoration:none;text-underline:none'><span 3891 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 3892 </span></span></span></span><![endif]>< span dir=LTR></span><b style='mso-bidi-font-weight:3893 normal'><spanstyle='mso-fareast-font-family:"Times New Roman"'>Name</span></b><span3344 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 3345 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 3346 style='mso-fareast-font-family:"Times New Roman"'>Name</span></b><span 3894 3347 style='mso-fareast-font-family:"Times New Roman"'> – can change to any text 3895 3348 string. <span class=MsoHyperlink><span style='color:windowtext;text-decoration: … … 3897 3350 3898 3351 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3899 auto;text-indent:-.25in;mso-list:l 5 level2 lfo24;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'><![if !supportLists]><span3352 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 3900 3353 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3901 3354 color:windowtext;text-decoration:none;text-underline:none'><span 3902 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 3903 </span></span></span></span><![endif]>< span dir=LTR></span><b style='mso-bidi-font-weight:3904 normal'><spanstyle='mso-fareast-font-family:"Times New Roman"'>Type</span></b><span3905 style='mso-fareast-font-family:"Times New Roman"'> – causes a popup display of 3906 the Periodic Table of the elements; select the element/valence desired; the 3907 atomwill be renamed as well.<span class=MsoHyperlink><span style='color:windowtext;3355 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 3356 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 3357 style='mso-fareast-font-family:"Times New Roman"'>Type</span></b><span 3358 style='mso-fareast-font-family:"Times New Roman"'> – causes a popup display of the 3359 Periodic Table of the elements; select the element/valence desired; the atom 3360 will be renamed as well.<span class=MsoHyperlink><span style='color:windowtext; 3908 3361 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 3909 3362 3910 3363 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3911 auto;text-indent:-.25in;mso-list:l 5 level2 lfo24;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'><![if !supportLists]><span3364 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 3912 3365 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3913 3366 color:windowtext;text-decoration:none;text-underline:none'><span 3914 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 3915 </span></span></span></span><![endif]>< span dir=LTR></span><b style='mso-bidi-font-weight:3916 normal'><spanstyle='mso-fareast-font-family:"Times New Roman"'>refine</span></b><span3917 style='mso-fareast-font-family:"Times New Roman"'> – shows a pulldown of allowed3918 refinement flag choices to be shown; select one (top entry is blank for no 3919 refinement).<span class=MsoHyperlink><span style='color:windowtext;text-decoration: 3920 none;text-underline:none'><o:p></o:p></span></span></span></p>3921 3922 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3923 auto;text-indent:-.25in;mso-list:l 5 level2 lfo24;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'><![if !supportLists]><span3367 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 3368 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 3369 style='mso-fareast-font-family:"Times New Roman"'>refine</span></b><span 3370 style='mso-fareast-font-family:"Times New Roman"'> – shows a pulldown of 3371 allowed refinement flag choices to be shown; select one (top entry is blank for 3372 no refinement).<span class=MsoHyperlink><span style='color:windowtext; 3373 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 3374 3375 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3376 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 3924 3377 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3925 3378 color:windowtext;text-decoration:none;text-underline:none'><span 3926 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 3927 </span></span></span></span><![endif]><span dir=LTR></span><span class=SpellE><span 3928 class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family: 3929 "Times New Roman"'>x,y</span></b></span><b style='mso-bidi-font-weight:normal'><span 3930 style='mso-fareast-font-family:"Times New Roman"'>,z</span></b></span><span 3379 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 3380 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 3381 style='mso-fareast-font-family:"Times New Roman"'>x,y,z</span></b><span 3931 3382 style='mso-fareast-font-family:"Times New Roman"'> – change atom coordinate. 3932 Fractions (<span class=GramE>e.g.</span> 1/3, 1/4) are allowed.<span 3933 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 3934 text-underline:none'><o:p></o:p></span></span></span></p> 3935 3936 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3937 auto;text-indent:-.25in;mso-list:l5 level2 lfo24;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'><![if !supportLists]><span 3383 Fractions (e.g. 1/3, 1/4) are allowed.<span class=MsoHyperlink><span 3384 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 3385 3386 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3387 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 3938 3388 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3939 3389 color:windowtext;text-decoration:none;text-underline:none'><span 3940 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> 3941 </span></span></span></span><![endif]><span dir=LTR></span><span class=SpellE><span 3942 class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family: 3943 "Times New Roman"'>frac,Uiso</span></b></span><b style='mso-bidi-font-weight: 3944 normal'><span style='mso-fareast-font-family:"Times New Roman"'>,Uij</span></b></span><span 3945 style='mso-fareast-font-family:"Times New Roman"'> – change these values; 3946 numeric entry only.<span class=MsoHyperlink><span style='color:windowtext; 3390 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> 3391 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 3392 style='mso-fareast-font-family:"Times New Roman"'>frac,Uiso,Uij</span></b><span 3393 style='mso-fareast-font-family:"Times New Roman"'> – change these values; fractions 3394 (e.g. 1/3, 1/4) are allowed.<span class=MsoHyperlink><span style='color:windowtext; 3947 3395 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 3948 3396 3949 3397 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3950 auto;text-indent:-.25in;mso-list:l 5 level2 lfo24;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'><![if !supportLists]><span3398 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 3951 3399 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3952 3400 color:windowtext;text-decoration:none;text-underline:none'><span 3953 style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'> 3954 </span></span></span></span><![endif]>< span dir=LTR></span><b style='mso-bidi-font-weight:3955 normal'><spanstyle='mso-fareast-font-family:"Times New Roman"'>I/A</span></b><span3401 style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'> 3402 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 3403 style='mso-fareast-font-family:"Times New Roman"'>I/A</span></b><span 3956 3404 style='mso-fareast-font-family:"Times New Roman"'> – select one of <b 3957 style='mso-bidi-font-weight:normal'>I</b>(<span class=SpellE>sotropic</span>) or 3958 <b style='mso-bidi-font-weight:normal'>A</b>(<span class=SpellE>nisotropic</span>); 3959 the <span class=SpellE><b style='mso-bidi-font-weight:normal'>Uiso</b></span><b 3960 style='mso-bidi-font-weight:normal'>/<span class=SpellE>Uij</span></b> entries 3961 will change appropriately. <span class=MsoHyperlink><span style='color:windowtext; 3962 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 3405 style='mso-bidi-font-weight:normal'>I</b>(sotropic) or <b style='mso-bidi-font-weight: 3406 normal'>A</b>(nisotropic); the <b style='mso-bidi-font-weight:normal'>Uiso/Uij</b> 3407 entries will change appropriately. <span class=MsoHyperlink><span 3408 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 3963 3409 3964 3410 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 3965 auto;text-indent:-.25in;mso-list:l 5 level1 lfo24;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'><![if !supportLists]><span3411 auto;text-indent:-.25in;mso-list:l2 level1 lfo6;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'><![if !supportLists]><span 3966 3412 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 3967 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3968 dir=LTR></span>Menu ‘<b style='mso-bidi-font-weight:normal'>Edit’ - </b>The 3969 edit menu shows operations that can be performed on your selected atoms. You 3970 m ust select one or more atoms before using many of the menu items.</p>3971 3972 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3973 auto;text-indent:-.25in;mso-list:l 5 level2 lfo24;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'><![if !supportLists]><span3413 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu 3414 ‘<b style='mso-bidi-font-weight:normal'>Edit Atoms’ - </b>The edit menu shows 3415 operations that can be performed on your selected atoms. You must select one or 3416 more atoms before using many of the menu items.</p> 3417 3418 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3419 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 3974 3420 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 3975 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3976 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Append atom</b> – add an 3977 H atom (name= <span class=SpellE>Unk</span>) at 0,0,0 to the end of the atom 3978 table, it is also drawn as an H atom in the structure plot.</p> 3979 3980 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3981 auto;text-indent:-.25in;mso-list:l5 level2 lfo24;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'><![if !supportLists]><span 3421 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>On 3422 selected atoms …</b> - </p> 3423 3424 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3425 auto;text-indent:-.25in;mso-list:l2 level4 lfo6;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'><![if !supportLists]><span 3426 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 3427 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3428 style='mso-bidi-font-weight:normal'>Refine selected </b>– A popup dialog box 3429 appears; select refinement flags to apply to all selected atoms.<o:p></o:p></p> 3430 3431 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3432 auto;text-indent:-.25in;mso-list:l2 level4 lfo6;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'><![if !supportLists]><span 3433 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 3434 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3435 style='mso-bidi-font-weight:normal'>Modify parameters</b> – A popup dialog box 3436 appears with a list of atom parameter names; select one to apply to all selected 3437 atoms. <b style='mso-bidi-font-weight:normal'>Name</b> will rename selected 3438 atoms according to position in table (e.g. Na(1) for Na atom as 1<sup>st</sup> 3439 atom in list in row ‘0’). <b style='mso-bidi-font-weight:normal'>Type</b> will 3440 give periodic table popup; selected element valence will be used for all 3441 selected atoms and atoms names will be changed. <b style='mso-bidi-font-weight: 3442 normal'>I/A</b> will give popup with choices to be used for all selected atoms. 3443 <b style='mso-bidi-font-weight:normal'>x,y,z</b> will give popup for shift to 3444 be applied to the parameter for all selected atoms. <b style='mso-bidi-font-weight: 3445 normal'>Uiso</b> and <b style='mso-bidi-font-weight:normal'>frac</b> will give 3446 popup for new value to be used for all selected atoms. </p> 3447 3448 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3449 auto;text-indent:-.25in;mso-list:l2 level4 lfo6;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'><![if !supportLists]><span 3450 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 3451 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Set 3452 viewpoint</b> – Set the viewpoint to be position of 1st selected atom<o:p></o:p></p> 3453 3454 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3455 auto;text-indent:-.25in;mso-list:l2 level4 lfo6;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'><![if !supportLists]><span 3456 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 3457 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3458 style='mso-bidi-font-weight:normal'>Move atom to viewpoint </b>– Move a single 3459 atom to viewpoint in plot.<o:p></o:p></p> 3460 3461 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3462 auto;text-indent:-.25in;mso-list:l2 level4 lfo6;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'><![if !supportLists]><span 3463 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 3464 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3465 style='mso-bidi-font-weight:normal'>Insert atom</b> – insert an H atom (name= 3466 Unk) at 0,0,0 before the selected atom, it is also drawn as an H atom in the 3467 structure plot.</p> 3468 3469 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3470 auto;text-indent:-.25in;mso-list:l2 level4 lfo6;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'><![if !supportLists]><span 3471 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span 3472 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3473 style='mso-bidi-font-weight:normal'>Insert viewpoint</b> – insert an H atom 3474 (name= Unk) before the selected atom with coordinates matching the location of 3475 the viewpoint, it is also drawn as an H atom in the structure plot.<o:p></o:p></p> 3476 3477 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3478 auto;text-indent:-.25in;mso-list:l2 level4 lfo6;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'><![if !supportLists]><span 3479 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span 3480 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3481 style='mso-bidi-font-weight:normal'>Calc H atoms </b>– insert H-atoms in 3482 standard positions based on bonding patterns about selected atoms.<o:p></o:p></p> 3483 3484 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3485 auto;text-indent:-.25in;mso-list:l2 level4 lfo6;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'><![if !supportLists]><span 3486 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span 3487 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3488 style='mso-bidi-font-weight:normal'>Delete atom</b> – selected atoms will be 3489 deleted from the atom list; they should also vanish from the structure drawing.<o:p></o:p></p> 3490 3491 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3492 auto;text-indent:-.25in;mso-list:l2 level4 lfo6;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'><![if !supportLists]><span 3493 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span 3494 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3495 style='mso-bidi-font-weight:normal'>Transform atoms</b> – A popup dialog box 3496 appears; select space group operator/unit cell translation to apply to the 3497 selected atoms. You can optionally force the result to be within the unit cell 3498 and optionally generate a new set of atom positions. You may also invert a 3499 noncentrosymmetric structure. NB: many of these operations only make sense if 3500 all atoms are selected.</p> 3501 3502 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3503 auto;text-indent:-.25in;mso-list:l2 level4 lfo6;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'><![if !supportLists]><span 3504 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span 3505 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3506 style='mso-bidi-font-weight:normal'>Select all </b>– Selects all atoms for further 3507 changes. Atoms in drawing will turn green.</p> 3508 3509 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3510 auto;text-indent:-.25in;mso-list:l2 level4 lfo6;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'><![if !supportLists]><span 3511 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>11.<span 3512 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3513 style='mso-bidi-font-weight:normal'>Select from list </b>– A popup appears 3514 allowing selection of atoms for further changes. Selected atoms will turn 3515 green.</p> 3516 3517 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3518 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 3982 3519 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 3983 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3984 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Append <span class=GramE>view 3985 point</span></b> – add an H atom (name= <span class=SpellE>Unk</span>) to the 3986 end of the atom table with coordinates matching the location of the view point, 3987 it is drawn as an H atom in the structure plot</p> 3988 3989 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3990 auto;text-indent:-.25in;mso-list:l5 level2 lfo24;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'><![if !supportLists]><span 3520 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3521 style='mso-bidi-font-weight:normal'>Append atom</b> – add an H atom (name= Unk) 3522 at 0,0,0 to the end of the atom table, it is also drawn as an H atom in the 3523 structure plot.</p> 3524 3525 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3526 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 3991 3527 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 3992 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3993 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Insert atom</b> – insert 3994 an H atom (name= <span class=SpellE>Unk</span>) at 0,0,0 before the selected 3995 atom, it is alsodrawn as an H atom in the structure plot.</p>3996 3997 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3998 auto;text-indent:-.25in;mso-list:l 5 level2 lfo24;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'><![if !supportLists]><span3528 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3529 style='mso-bidi-font-weight:normal'>Append viewpoint</b> – add an H atom (name= 3530 Unk) to the end of the atom table with coordinates matching the location of the 3531 viewpoint, it is drawn as an H atom in the structure plot.</p> 3532 3533 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3534 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 3999 3535 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 4000 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4001 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Insert <span class=GramE>view 4002 point</span></b> – insert an H atom (name= <span class=SpellE>Unk</span>) 4003 before the selected atom with coordinates matching the location of the view 4004 point, it is also drawn as an H atom in the structure plot.</p> 4005 4006 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4007 auto;text-indent:-.25in;mso-list:l5 level2 lfo24;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'><![if !supportLists]><span 3536 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3537 style='mso-bidi-font-weight:normal'>Update H atoms </b>– </p> 3538 3539 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3540 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 4008 3541 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 4009 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4010 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Delete atom</b> – 4011 selected atoms will be deleted from the atom <span class=GramE>list,</span> 4012 they should also vanish from the structure drawing.</p> 4013 4014 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4015 auto;text-indent:-.25in;mso-list:l5 level2 lfo24;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'><![if !supportLists]><span 3542 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Assemble 3543 molecule</b> – move atoms to create single molecule; not appropriate for extended 3544 structures.</p> 3545 3546 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3547 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 4016 3548 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span 4017 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4018 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Set atom refinement flags</b> 4019 – A popup dialog box appears; select refinement flags to apply to all selected 4020 atoms.</p> 4021 4022 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4023 auto;text-indent:-.25in;mso-list:l5 level2 lfo24;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'><![if !supportLists]><span 3549 style='font:7.0pt "Times New Roman"'> 3550 </span></span></span><![endif]><b>Collect atoms</b> – move atoms to be closest 3551 to selected position</p> 3552 3553 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3554 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 4024 3555 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span 4025 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4026 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Modify atom parameters</b> 4027 – A popup dialog box appears with a list of atom parameter names; select one to 4028 apply to all atoms. <b style='mso-bidi-font-weight:normal'>Name</b> will rename 4029 selected atoms according to position in table (e.g. <span class=GramE>Na(</span>1) 4030 for Na atom as 1<sup>st</sup> atom in list in row ‘0’). <b style='mso-bidi-font-weight: 4031 normal'>Type</b> will give periodic table popup; selected element valence will 4032 be used for all selected atoms and atoms names will be changed. <b 4033 style='mso-bidi-font-weight:normal'>I/A</b> will give popup with choices to be 4034 used for all selected atoms. <span class=SpellE><span class=GramE><b 4035 style='mso-bidi-font-weight:normal'>x,y</b></span><b style='mso-bidi-font-weight: 4036 normal'>,z</b></span> will give popup for shift to be applied to the parameter 4037 for all selected atoms. <span class=SpellE><b style='mso-bidi-font-weight:normal'>Uiso</b></span> 4038 and <b style='mso-bidi-font-weight:normal'>frac</b> will give popup for new 4039 value to be used for all selected atoms. </p> 4040 4041 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4042 auto;text-indent:-.25in;mso-list:l5 level2 lfo24;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'><![if !supportLists]><span 4043 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span 4044 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4045 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Transform atoms</b> – A 4046 popup dialog box appears; select space group operator/unit cell translation to 4047 apply to the selected atoms. You can optionally force the result to be within 4048 the unit cell and optionally generate a new set of atom positions.</p> 4049 4050 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4051 auto;text-indent:-.25in;mso-list:l5 level2 lfo24;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'><![if !supportLists]><span 4052 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span 4053 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4054 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Reload draw atoms</b> – </p> 3556 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3557 style='mso-bidi-font-weight:normal'>Reload draw atoms</b> – reload drawing 3558 atoms from current atom list.</p> 4055 3559 4056 3560 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 4057 auto;text-indent:-.25in;mso-list:l 5 level1 lfo24;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'><![if !supportLists]><span3561 auto;text-indent:-.25in;mso-list:l2 level1 lfo6;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'><![if !supportLists]><span 4058 3562 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span 4059 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4060 dir=LTR></span>Menu<b style='mso-bidi-font-weight:normal'> ‘Compute’ – </b></p> 3563 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu<b 3564 style='mso-bidi-font-weight:normal'> ‘Compute’ – </b></p> 3565 3566 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3567 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 3568 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 3569 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3570 style='mso-bidi-font-weight:normal'>Show Distances & Angles – </b>compute 3571 distances and angles with esds (if possible) for selected atoms. A popup dialog 3572 box will appear with distance angle controls. NB: if atoms have been added or 3573 their type changed, you may need to do a <b style='mso-bidi-font-weight:normal'>Reset</b> 3574 of this dialog box before proceeding.</p> 3575 3576 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3577 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 3578 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 3579 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3580 style='mso-bidi-font-weight:normal'>Save Distances & Angles –</b> same as 3581 a. but reports result to a file with extension “.disagl”.</p> 3582 3583 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3584 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 3585 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 3586 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Histogram 3587 bonds and angles</b> – forms histograms of bond lengths & angles about 3588 selected atoms.</p> 3589 3590 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3591 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 3592 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 3593 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Apportion 3594 atom frac</b> – after selection of a 2<sup>nd</sup> element; this determines 3595 from atomic number and neutron scattering length the atom fractions of each 3596 type for selected atoms and presents results on the console.</p> 3597 3598 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3599 auto;text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 3600 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 3601 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Density 3602 </b>– calculate density</p> 4061 3603 4062 3604 <p class=MsoListParagraphCxSpLast style='margin-left:1.5in;mso-add-space:auto; 4063 text-indent:-.25in;mso-list:l5 level2 lfo24;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'><![if !supportLists]><span 4064 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 4065 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4066 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Distances & Angles – </b>compute 4067 distances and angles with <span class=SpellE>esds</span> (if possible) for 4068 selected atoms. A popup dialog box will appear with distance angle controls. 4069 NB: if atoms have been added or their type changed, you may need to do a <b 4070 style='mso-bidi-font-weight:normal'>Reset</b> of this dialog box before 4071 proceeding.</p> 3605 text-indent:-.25in;mso-list:l2 level2 lfo6;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'><![if !supportLists]><span 3606 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span 3607 style='font:7.0pt "Times New Roman"'> 3608 </span></span></span><![endif]><b>ISODISTORT mode values</b> - </p> 4072 3609 4073 3610 <h5 style='margin-left:.5in;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'><span … … 4081 3618 4082 3619 <p class=MsoNormal style='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'><span 4083 class=GramE><BL><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4084 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4085 "Times New Roman"'><span style='mso-spacerun:yes'> </span><b>Left</b></span></span><b><span 4086 style='mso-fareast-font-family:"Times New Roman"'> drag</span></b><span 4087 style='mso-fareast-font-family:"Times New Roman"'>: Holding down left button 3620 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 3621 "Times New Roman"'><BL>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 3622 style='mso-spacerun:yes'> </span><b>Left drag</b>: Holding down left button 4088 3623 rotates axes around screen x & y <o:p></o:p></span></p> 4089 3624 4090 3625 <p class=MsoNormal style='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'><span 4091 class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4092 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4093 "Times New Roman"'><span style='mso-spacerun:yes'> </span><b>Right</b></span></span><b><span 4094 style='mso-fareast-font-family:"Times New Roman"'> drag</span></b><span 4095 style='mso-fareast-font-family:"Times New Roman"'>: Holding down right button 4096 translates the fractional coordinates assigned to the view point (which is kept 4097 at the center of the plot). The structure will appear to translate. The <span 4098 class=GramE>view point</span> can also be entered directly in the Draw Options. 4099 <o:p></o:p></span></p> 3626 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 3627 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 3628 style='mso-spacerun:yes'> </span><b>Right drag</b>: Holding down right button 3629 translates the fractional coordinates assigned to the viewpoint (which is kept 3630 at the center of the plot). The structure will appear to translate. The viewpoint 3631 can also be entered directly in the Draw Options. <o:p></o:p></span></p> 4100 3632 4101 3633 <p class=MsoNormal style='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'><span 4102 class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4103 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4104 "Times New Roman"'><span style='mso-spacerun:yes'> </span><b>Middle</b></span></span><b><span 4105 style='mso-fareast-font-family:"Times New Roman"'> drag</span></b><span 4106 style='mso-fareast-font-family:"Times New Roman"'>: Holding down center button 4107 rotates axes around screen z (direction perpendicular to screen). <o:p></o:p></span></p> 3634 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 3635 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 3636 style='mso-spacerun:yes'> </span><b>Middle drag</b>: Holding down center 3637 button rotates axes around screen z (direction perpendicular to screen). <o:p></o:p></span></p> 4108 3638 4109 3639 <p class=MsoNormal style='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'><span 4110 class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4111 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4112 "Times New Roman"'><span style='mso-spacerun:yes'> </span><b>Wheel</b></span></span><span 4113 style='mso-fareast-font-family:"Times New Roman"'>: Rotating the scroll wheel: 4114 changes “camera position” (zoom in/out) <o:p></o:p></span></p> 3640 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 3641 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 3642 style='mso-spacerun:yes'> </span><b>Wheel</b>: Rotating the scroll wheel: 3643 changes “camera distance” (zoom in/out) <o:p></o:p></span></p> 4115 3644 4116 3645 <p class=MsoNormal style='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'><span 4117 class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4118 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4119 "Times New Roman"'><span style='mso-spacerun:yes'> </span><span class=SpellE><b>Shift</b></span></span></span><span 4120 class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>+Left</span></b></span><b><span 4121 style='mso-fareast-font-family:"Times New Roman"'> click</span></b><span 4122 style='mso-fareast-font-family:"Times New Roman"'>: Holding down the shift key 4123 while clicking on an atom with the left mouse button causes that atom to be 4124 selected (Shift + a Right click does the same). Any previously selected atoms 4125 will be reset. If two atoms are overlapped in the current view, then the 3646 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 3647 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 3648 style='mso-spacerun:yes'> </span><b>Shift+Left click</b>: Holding down the 3649 shift key while clicking on an atom with the left mouse button causes that atom 3650 to be selected (Shift + a Right click does the same). Any previously selected 3651 atoms will be reset. If two atoms are overlapped in the current view, then the 4126 3652 top-most atom will usually be selected. Only atoms in the asymmetric unit can 4127 3653 be selected from the plot in this way. <o:p></o:p></span></p> 4128 3654 4129 3655 <p class=MsoNormal style='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'><span 4130 class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4131 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4132 "Times New Roman"'><span style='mso-spacerun:yes'> </span><span class=SpellE><b>Shift</b></span></span></span><span 4133 class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>+Right</span></b></span><b><span 4134 style='mso-fareast-font-family:"Times New Roman"'> click</span></b><span 4135 style='mso-fareast-font-family:"Times New Roman"'>: Holding down the shift key 4136 while clicking on an atom with the right mouse button causes the atom to be 4137 selected if previously unselected and unselected if previously selected. Any 4138 previously selected atoms will be <span class=GramE>continue</span> to be 4139 selected so shift-right click can be used to add atoms to the selection list. 4140 If two atoms are overlapped in the current view, then the top-most atom will 4141 usually be selected. Only atoms in the asymmetric unit can be selected from the 4142 plot in this way. </BL><o:p></o:p></span></p> 3656 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 3657 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 3658 style='mso-spacerun:yes'> </span><b>Shift+Right click</b>: Holding down the 3659 shift key while clicking on an atom with the right mouse button causes the atom 3660 to be selected if previously unselected and unselected if previously selected. 3661 Any previously selected atoms will be continue to be selected so shift-right 3662 click can be used to add atoms to the selection list. If two atoms are 3663 overlapped in the current view, then the top-most atom will usually be 3664 selected. Only atoms in the asymmetric unit can be selected from the plot in 3665 this way.<o:p></o:p></span></p> 3666 3667 <p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto; 3668 text-indent:-.25in;mso-list:l6 level1 lfo28;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'><![if !supportLists]><span 3669 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family: 3670 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 3671 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Key 3672 ‘n’</span></b><span style='mso-fareast-font-family:"Times New Roman"'>: Select next 3673 atom in the displayed atom list.<o:p></o:p></span></p> 3674 3675 <p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space: 3676 auto;text-indent:-.25in;mso-list:l6 level1 lfo28;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'><![if !supportLists]><span 3677 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family: 3678 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 3679 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Key 3680 ‘p’</span></b><span style='mso-fareast-font-family:"Times New Roman"'>: Select the 3681 previous atom in the displayed atom list.<o:p></o:p></span></p> 3682 3683 <p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto; 3684 text-indent:-.25in;mso-list:l6 level1 lfo28;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'><![if !supportLists]><span 3685 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family: 3686 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 3687 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Key 3688 ‘c’:</span></b><span style='mso-fareast-font-family:"Times New Roman"'> Set viewpoint 3689 at unit cell center. Resets n/p selection item to 1<sup>st</sup> atom.<o:p></o:p></span></p> 3690 3691 <p class=MsoNormal style='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'><span 3692 style='mso-fareast-font-family:"Times New Roman"'><o:p> </o:p></span></p> 4143 3693 4144 3694 <h4 style='margin-left:.25in;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'><a … … 4151 3701 4152 3702 <p class=MsoNormal style='margin-left:.75in;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'>The 4153 Draw Options window provides access to <span class=GramE>a number of</span>4154 items that control how thestructure is displayed. </p>3703 Draw Options window provides access to a number of items that control how the 3704 structure is displayed. </p> 4155 3705 4156 3706 <h5 style='margin-left:.5in;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'><span … … 4158 3708 4159 3709 <p style='margin-left:1.0in;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'>A 4160 plot that shows the atoms of the crystal structure is generated. The atoms are displayed4161 according to the controls in the in this page as well as options on the <a 4162 href="#Draw_Atoms">Draw Atoms</a> page. </p>3710 plot that shows the atoms of the crystal structure is generated. The atoms are 3711 displayed according to the controls in the in this page as well as options on 3712 the <a href="#Phase-Draw_Atoms">Draw Atoms</a> page. </p> 4163 3713 4164 3714 <h5 style='margin-left:.5in;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'><span … … 4170 3720 4171 3721 <p class=MsoNormal style='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'><span 4172 class=GramE><BL><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4173 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4174 "Times New Roman"'><span style='mso-spacerun:yes'> </span>Holding</span></span><span 4175 style='mso-fareast-font-family:"Times New Roman"'> down left button (left 4176 drag): rotates axes around screen x & y <o:p></o:p></span></p> 3722 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 3723 "Times New Roman"'><BL>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 3724 style='mso-spacerun:yes'> </span>Holding down left button (left drag): rotates 3725 axes around screen x & y <o:p></o:p></span></p> 4177 3726 4178 3727 <p class=MsoNormal style='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'><span 4179 class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4180 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4181 "Times New Roman"'><span style='mso-spacerun:yes'> </span>Holding</span></span><span 4182 style='mso-fareast-font-family:"Times New Roman"'> down right button (right 4183 drag): translates the fractional coordinates assigned to the view point (which 4184 is kept at the center of the plot). Note that the <span class=GramE>view point</span> 4185 coordinates can also be entered directly. <o:p></o:p></span></p> 3728 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 3729 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 3730 style='mso-spacerun:yes'> </span>Holding down right button (right drag): 3731 translates the fractional coordinates assigned to the view point (which is kept 3732 at the center of the plot). Note that the view point coordinates can also be 3733 entered directly. <o:p></o:p></span></p> 4186 3734 4187 3735 <p class=MsoNormal style='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'><span 4188 class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4189 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4190 "Times New Roman"'><span style='mso-spacerun:yes'> </span>Holding</span></span><span 4191 style='mso-fareast-font-family:"Times New Roman"'> down center button (center 4192 drag): rotates axes around screen z <o:p></o:p></span></p> 3736 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 3737 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 3738 style='mso-spacerun:yes'> </span>Holding down center button (center drag): 3739 rotates axes around screen z <o:p></o:p></span></p> 4193 3740 4194 3741 <p class=MsoNormal style='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'><span 4195 class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4196 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4197 "Times New Roman"'><span style='mso-spacerun:yes'> </span>Rotating</span></span><span 4198 style='mso-fareast-font-family:"Times New Roman"'> the scroll wheel: changes 4199 “camera position” (zoom in/out) </BL><o:p></o:p></span></p> 3742 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 3743 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 3744 style='mso-spacerun:yes'> </span>Rotating the scroll wheel: changes “camera 3745 position” (zoom in/out) </BL><o:p></o:p></span></p> 4200 3746 4201 3747 <h4 style='margin-left:.25in;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'><a 4202 name="Phase-Draw_Atoms"></a>< u>Draw Atoms<span class=MsoHyperlink><span4203 style='color:#5B9BD5;mso-themecolor:accent1'><o:p></o:p></span></span></u></h4>3748 name="Phase-Draw_Atoms"></a><a name="_Draw_Atoms"></a><u>Draw Atoms<span 3749 class=MsoHyperlink><span style='color:#5B9BD5;mso-themecolor:accent1'><o:p></o:p></span></span></u></h4> 4204 3750 4205 3751 <p class=MsoNormal style='margin-left:.5in;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'>This 4206 3752 gives a list of the atoms and bonds that are to be rendered as lines, van der 4207 Waals radii balls, sticks, balls & sticks, ellipsoids & sticks or <span4208 class=SpellE>polyhedra</span>. There are two menus for this tab; Edit allows 4209 modification of the list of atoms to be rendered and Compute gives some options 4210 for geometriccharacterization of selected atoms.</p>3753 Waals radii balls, sticks, balls & sticks, ellipsoids & sticks or 3754 polyhedra. There are two menus for this tab; Edit allows modification of the list 3755 of atoms to be rendered and Compute gives some options for geometric 3756 characterization of selected atoms.</p> 4211 3757 4212 3758 <h5 style='margin-left:.5in;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'><span … … 4216 3762 4217 3763 <p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto; 4218 text-indent:-.25in;mso-list:l 13 level1 lfo25;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'><![if !supportLists]><span3764 text-indent:-.25in;mso-list:l8 level1 lfo8;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'><![if !supportLists]><span 4219 3765 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 4220 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span4221 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Atom Selection from table</b>: 4222 select individual atoms by a left click of the mouse when pointed at the left4223 most column (atom numbers) of the atom display; hold down the Ctrl key to add 4224 to your selection; a previously selected atom will be deselected; hold down 4225 Shift key to select from last in list selected to current selection. A selected 4226 atom will be highlighted (in grey) and the atoms will be shown in green on the 4227 plot. Selection without the Ctrl key will clear previous selections. A double 4228 leftclick in the (empty) upper left box will select or deselect all atoms.</p>3766 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3767 style='mso-bidi-font-weight:normal'>Atom Selection from table</b>: select 3768 individual atoms by a left click of the mouse when pointed at the left most 3769 column (atom numbers) of the atom display; hold down the Ctrl key to add to 3770 your selection; a previously selected atom will be deselected; hold down Shift 3771 key to select from last in list selected to current selection. A selected atom 3772 will be highlighted (in grey) and the atoms will be shown in green on the plot. 3773 Selection without the Ctrl key will clear previous selections. A double left 3774 click in the (empty) upper left box will select or deselect all atoms.</p> 4229 3775 4230 3776 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 4231 auto;text-indent:-.25in;mso-list:l 13 level1 lfo25;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'><![if !supportLists]><span3777 auto;text-indent:-.25in;mso-list:l8 level1 lfo8;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'><![if !supportLists]><span 4232 3778 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 4233 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4234 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Atom Selection from plot</b>: 4235 select an atom by a left click of the mouse while holding down the Shift key 4236 and pointed at the center of the displayed atom, it will turn green if 4237 successful and the corresponding entry in the table will be highlighted (in 4238 grey); any previous selections will be cleared. To add <span class=GramE>to 4239 .your</span> selection use the right mouse button (Shift down); if a previously 4240 selection is reselected it is removed from the selection list. <b 4241 style='mso-bidi-font-weight:normal'>NB</b>: beware of atoms that are hiding 4242 behind the one you are trying to <span class=GramE>select,</span> they may be 3779 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3780 style='mso-bidi-font-weight:normal'>Atom Selection from plot</b>: select an 3781 atom by a left click of the mouse while holding down the Shift key and pointed 3782 at the center of the displayed atom, it will turn green if successful and the 3783 corresponding entry in the table will be highlighted (in grey); any previous 3784 selections will be cleared. To add to .your selection use the right mouse 3785 button (Shift down); if a previously selection is reselected it is removed from 3786 the selection list. <b style='mso-bidi-font-weight:normal'>NB</b>: beware of 3787 atoms that are hiding behind the one you are trying to select, they may be 4243 3788 selected inadvertently. You can rotate the structure anytime during the 4244 3789 selection process.</p> 4245 3790 4246 3791 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 4247 auto;text-indent:-.25in;mso-list:l 13 level1 lfo25;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'><![if !supportLists]><span3792 auto;text-indent:-.25in;mso-list:l8 level1 lfo8;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'><![if !supportLists]><span 4248 3793 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 4249 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4250 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Double left click a Name, 4251 Type and <span class=SpellE>Sym</span> Op column heading</b>: a dialog box is 4252 shown that allows you to select all atoms with that characteristic. For 4253 example, selecting the Type column will show all the atom types; your choice 4254 will then cause all those atoms to be selected.</p> 3794 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3795 style='mso-bidi-font-weight:normal'>Double left click a Name, Type and Sym Op 3796 column heading</b>: a dialog box is shown that allows you to select all atoms 3797 with that characteristic. For example, selecting the Type column will show all 3798 the atom types; your choice will then cause all those atoms to be selected.</p> 4255 3799 4256 3800 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 4257 auto;text-indent:-.25in;mso-list:l 13 level1 lfo25;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'><![if !supportLists]><span3801 auto;text-indent:-.25in;mso-list:l8 level1 lfo8;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'><![if !supportLists]><span 4258 3802 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 4259 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4260 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Double left click a 4261 Style, Label or Color column</b>: a dialog box is shown that allows you to 4262 select a rendering option for all the atoms. For Color a color choice dialog is 4263 displayed that covers the entire color spectrum. Choose a color by any of the 4264 means available, press the “Add to Custom Colors”, select that color in the 4265 Custom colors display and then press OK. <b style='mso-bidi-font-weight:normal'>NB</b>: 4266 selecting Color will make all atoms have the same color and for Style “blank” 4267 means the atoms aren’t rendered and thus the plot will not show any atoms or 4268 bonds!</p> 4269 4270 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 4271 auto;text-indent:-.25in;mso-list:l13 level1 lfo25;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'><![if !supportLists]><span 4272 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 4273 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4274 dir=LTR></span>Menu ‘<b style='mso-bidi-font-weight:normal'>Edit’ - </b>The 4275 edit menu shows operations that can be performed on your selected atoms. You 4276 must select one or more atoms before using any of the menu items. Most of these 4277 items can also be accessed by selecting one or more atoms and <span 4278 class=GramE>right-clicking</span> the mouse.</p> 4279 4280 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4281 auto;text-indent:-.25in;mso-list:l16 level1 lfo26;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'><![if !supportLists]><span 4282 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 4283 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4284 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Atom style</b> – select 4285 the rendering style for the selected atoms</p> 4286 4287 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4288 auto;text-indent:-.25in;mso-list:l16 level1 lfo26;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'><![if !supportLists]><span 4289 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 4290 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4291 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Atom label</b> – select 4292 the item to be shown as a label for each atom in selection. The choices <span 4293 class=GramE>are:</span> none, type, name or number.</p> 4294 4295 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4296 auto;text-indent:-.25in;mso-list:l16 level1 lfo26;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'><![if !supportLists]><span 4297 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 4298 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4299 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Atom color</b> – select 4300 the color for the atom; a color choice dialog is displayed that covers the 3803 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3804 style='mso-bidi-font-weight:normal'>Double left click a Style, Label or Color 3805 column</b>: a dialog box is shown that allows you to select a rendering option 3806 for all the atoms. For Color a color choice dialog is displayed that covers the 4301 3807 entire color spectrum. Choose a color by any of the means available, press the 4302 3808 “Add to Custom Colors”, select that color in the Custom colors display and then 4303 press OK.</p> 4304 4305 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4306 auto;text-indent:-.25in;mso-list:l16 level1 lfo26;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'><![if !supportLists]><span 3809 press OK. <b style='mso-bidi-font-weight:normal'>NB</b>: selecting Color will 3810 make all atoms have the same color and for Style “blank” means the atoms aren’t 3811 rendered and thus the plot will not show any atoms or bonds!</p> 3812 3813 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 3814 auto;text-indent:-.25in;mso-list:l8 level1 lfo8;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'><![if !supportLists]><span 3815 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 3816 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu 3817 ‘<b style='mso-bidi-font-weight:normal'>Edit’ - </b>The edit menu shows 3818 operations that can be performed on your selected atoms. You must select one or 3819 more atoms before using any of the menu items. Most of these items can also be 3820 accessed by selecting one or more atoms and right-clicking the mouse.</p> 3821 3822 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3823 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;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'><![if !supportLists]><span 3824 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 3825 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3826 style='mso-bidi-font-weight:normal'>Atom style</b> – select the rendering style 3827 for the selected atoms</p> 3828 3829 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3830 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;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'><![if !supportLists]><span 3831 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 3832 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3833 style='mso-bidi-font-weight:normal'>Atom label</b> – select the item to be 3834 shown as a label for each atom in selection. The choices are: none, type, name 3835 or number.</p> 3836 3837 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3838 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;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'><![if !supportLists]><span 3839 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 3840 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3841 style='mso-bidi-font-weight:normal'>Atom color</b> – select the color for the 3842 atom; a color choice dialog is displayed that covers the entire color spectrum. 3843 Choose a color by any of the means available, press the “Add to Custom Colors”, 3844 select that color in the Custom colors display and then press OK.</p> 3845 3846 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3847 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;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'><![if !supportLists]><span 4307 3848 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 4308 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span4309 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Reset atom colors</b> – 4310 return the atomcolor back to their defaults for the selected atoms.</p>4311 4312 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4313 auto;text-indent:-.25in;mso-list:l1 6 level1 lfo26;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'><![if !supportLists]><span3849 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3850 style='mso-bidi-font-weight:normal'>Reset atom colors</b> – return the atom 3851 color back to their defaults for the selected atoms.</p> 3852 3853 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3854 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;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'><![if !supportLists]><span 4314 3855 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 4315 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4316 dir=LTR></span><span class=GramE><b style='mso-bidi-font-weight:normal'>View 4317 point</b></span> – position the plot view point to the first atom in the 4318 selection.</p> 4319 4320 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4321 auto;text-indent:-.25in;mso-list:l16 level1 lfo26;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'><![if !supportLists]><span 3856 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3857 style='mso-bidi-font-weight:normal'>Edit atom radii </b>- </p> 3858 3859 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3860 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;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'><![if !supportLists]><span 4322 3861 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span 4323 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4324 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Add atoms</b> – using the 4325 selected atoms, new ones are added to the bottom of the list after applying 4326 your choice of symmetry operator and unit cell translation selected via a 4327 dialog display. Duplicate atom positions are not retained. Any anisotropic 4328 thermal displacement parameters (<span class=SpellE>Uij</span>) will be 4329 transformed as appropriate.</p> 4330 4331 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4332 auto;text-indent:-.25in;mso-list:l16 level1 lfo26;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'><![if !supportLists]><span 3862 style='font:7.0pt "Times New Roman"'> 3863 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>View 3864 point</b> – position the plot view point to the first atom in the selection.</p> 3865 3866 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3867 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;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'><![if !supportLists]><span 4333 3868 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span 4334 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4335 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Transform atoms</b> – 4336 apply a symmetry operator and unit cell translation to the set of selected 4337 atoms; they will be changed in place. Any anisotropic thermal displacement 4338 parameters (<span class=SpellE>Uij</span>) will be transformed as appropriate.</p> 4339 4340 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4341 auto;text-indent:-.25in;mso-list:l16 level1 lfo26;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'><![if !supportLists]><span 3869 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3870 style='mso-bidi-font-weight:normal'>Select from list </b>- </p> 3871 3872 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3873 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;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'><![if !supportLists]><span 4342 3874 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span 4343 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4344 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Fill CN-sphere</b> – 4345 using the atoms currently in the draw atom table, find all atoms that belong in 4346 the coordination sphere around the selected atoms via unit cell translations. 4347 NB: symmetry operations are not used in this search.</p> 4348 4349 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4350 auto;text-indent:-.25in;mso-list:l16 level1 lfo26;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'><![if !supportLists]><span 3875 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3876 style='mso-bidi-font-weight:normal'>Add atoms</b> – using the selected atoms, 3877 new ones are added to the bottom of the list after applying your choice of 3878 symmetry operator and unit cell translation selected via a dialog display. 3879 Duplicate atom positions are not retained. Any anisotropic thermal displacement 3880 parameters (Uij) will be transformed as appropriate.</p> 3881 3882 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3883 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;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'><![if !supportLists]><span 4351 3884 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span 4352 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4353 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Fill unit cell</b> - 4354 using the atoms currently selected from the draw atom table, find all atoms 4355 that fall inside or on the edge/surface/corners of the unit cell. This 4356 operation is frequently performed before Fill CN-sphere.</p> 4357 4358 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4359 auto;text-indent:-.25in;mso-list:l16 level1 lfo26;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'><![if !supportLists]><span 3885 style='font:7.0pt "Times New Roman"'> 3886 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Add 3887 sphere of atoms </b>- </p> 3888 3889 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3890 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;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'><![if !supportLists]><span 4360 3891 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>j.<span 4361 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4362 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Delete atoms</b> – clear 4363 the entire draw atom table; it is then refilled from the Atoms table. You 4364 should do this operation after any changes in the Atoms table, <span 4365 class=GramE>e.g.</span> by a structure refinement.</p> 3892 style='font:7.0pt "Times New Roman"'> 3893 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Transform 3894 draw atoms</b> – apply a symmetry operator and unit cell translation to the set 3895 of selected atoms; they will be changed in place. Any anisotropic thermal 3896 displacement parameters (Uij) will be transformed as appropriate.</p> 3897 3898 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3899 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;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'><![if !supportLists]><span 3900 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>k.<span 3901 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3902 style='mso-bidi-font-weight:normal'>Fill CN-sphere</b> – using the atoms 3903 currently in the draw atom table, find all atoms that belong in the 3904 coordination sphere around the selected atoms via unit cell translations. NB: 3905 symmetry operations are not used in this search.</p> 3906 3907 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3908 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;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'><![if !supportLists]><span 3909 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>l.<span 3910 style='font:7.0pt "Times New Roman"'> 3911 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Fill unit 3912 cell</b> - using the atoms currently selected from the draw atom table, find 3913 all atoms that fall inside or on the edge/surface/corners of the unit cell. 3914 This operation is frequently performed before Fill CN-sphere.</p> 3915 3916 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3917 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;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'><![if !supportLists]><span 3918 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>m.<span 3919 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3920 style='mso-bidi-font-weight:normal'>Complete molecule </b>– </p> 3921 3922 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3923 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;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'><![if !supportLists]><span 3924 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>n.<span 3925 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3926 style='mso-bidi-font-weight:normal'>Create void map </b>- </p> 3927 3928 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3929 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;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'><![if !supportLists]><span 3930 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>o.<span 3931 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3932 style='mso-bidi-font-weight:normal'>Delete atoms</b> – clear the entire draw 3933 atom table; it is then refilled from the Atoms table. You should do this 3934 operation after any changes in the Atoms table, e.g. by a structure refinement.</p> 3935 3936 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3937 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;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'><![if !supportLists]><span 3938 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>p.<span 3939 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3940 style='mso-bidi-font-weight:normal'>Update draw atoms </b>– </p> 3941 3942 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3943 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;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'><![if !supportLists]><span 3944 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>q.<span 3945 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3946 style='mso-bidi-font-weight:normal'>Load selected atoms </b>- </p> 4366 3947 4367 3948 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 4368 auto;text-indent:-.25in;mso-list:l 13 level1 lfo25;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'><![if !supportLists]><span3949 auto;text-indent:-.25in;mso-list:l8 level1 lfo8;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'><![if !supportLists]><span 4369 3950 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span 4370 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span4371 dir=LTR></span>Menu ‘<b style='mso-bidi-font-weight:normal'>Compute’</b> - The 4372 c ompute menu gives a choice of geometric calculations to be performed with the4373 select ed atoms. You must select the appropriate number of atoms for these to4374 work and the computation isdone for the atoms in selection order.</p>4375 4376 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4377 auto;text-indent:-.25in;mso-list:l 13 level2 lfo25;tab-stops:list 1.0in'><![if !supportLists]><span3951 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu 3952 ‘<b style='mso-bidi-font-weight:normal'>Compute’</b> - The compute menu gives a 3953 choice of geometric calculations to be performed with the selected atoms. You must 3954 select the appropriate number of atoms for these to work and the computation is 3955 done for the atoms in selection order.</p> 3956 3957 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3958 auto;text-indent:-.25in;mso-list:l8 level2 lfo8;tab-stops:list 1.0in'><![if !supportLists]><span 4378 3959 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 4379 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span4380 dir=LTR></span><b style='mso-bidi-font-weight:normal'>View pt. dist.</b> - this4381 calculates distance from <span class=GramE>view point</span> to all selected 4382 draw atoms; result is given on theconsole window.</p>4383 4384 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4385 auto;text-indent:-.25in;mso-list:l 13 level2 lfo25;tab-stops:list 1.0in'><![if !supportLists]><span3960 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3961 style='mso-bidi-font-weight:normal'>View pt. dist.</b> - this calculates 3962 distance from view point to all selected draw atoms; result is given on the 3963 console window.</p> 3964 3965 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3966 auto;text-indent:-.25in;mso-list:l8 level2 lfo8;tab-stops:list 1.0in'><![if !supportLists]><span 4386 3967 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 4387 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4388 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Dist. Ang.</b> <b 4389 style='mso-bidi-font-weight:normal'>Tors. </b>– when 2-4 atoms are selected, a 4390 distance, angle or torsion angle will be found for them. The angles are 4391 computed for the atoms in their selection order. The torsion angle is a <span 4392 class=GramE>right hand</span> angle about the A2-A3 vector for the sequence of 4393 atoms A1-A2-A3-A4. An estimated standard deviation is given for the calculated 4394 value if a current variance-covariance matrix is available. The result is shown 4395 on the console window; it may be cut & pasted to another application (<span 4396 class=GramE>e.g.</span> Microsoft Word).</p> 3968 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3969 style='mso-bidi-font-weight:normal'>Dist. Ang.</b> <b style='mso-bidi-font-weight: 3970 normal'>Tors. </b>– when 2-4 atoms are selected, a distance, angle or torsion 3971 angle will be found for them. The angles are computed for the atoms in their 3972 selection order. The torsion angle is a right hand angle about the A2-A3 vector 3973 for the sequence of atoms A1-A2-A3-A4. An estimated standard deviation is given 3974 for the calculated value if a current variance-covariance matrix is available. 3975 The result is shown on the console window; it may be cut & pasted to 3976 another application (e.g. Microsoft Word).</p> 4397 3977 4398 3978 <p class=MsoListParagraphCxSpLast style='margin-left:1.5in;mso-add-space:auto; 4399 text-indent:-.25in;mso-list:l 13 level2 lfo25;tab-stops:list 1.0in'><![if !supportLists]><span3979 text-indent:-.25in;mso-list:l8 level2 lfo8;tab-stops:list 1.0in'><![if !supportLists]><span 4400 3980 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 4401 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4402 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Best plane</b> – when 4 4403 or more atoms are selected, a best plane is determined for them. The result is 4404 shown on the console window; it may be cut & pasted to another application 4405 (<span class=GramE>e.g.</span> Microsoft Word). Shown are the atom coordinates 4406 transformed to Cartesian best plane coordinates where the largest range is over 4407 the X-axis and the smallest is over the Z-axis with the origin at the 4408 unweighted center of the selection. Root mean square displacements along each 4409 axis for the best plane are also listed. The Z-axis RMS value indicates the 4410 flatness of the proposed plane. <b style='mso-bidi-font-weight:normal'>NB</b>: 4411 if you select (<span class=GramE>e.g.</span> all) atoms then Best plane will 4412 give Cartesian coordinates for these atoms with respect to a coordinate system 4413 where the X-axis is along the longest axis of the atom grouping and the Z-axis 4414 is along the shortest distance. The origin is at the unweighted center of the 4415 selected atoms.</p> 3981 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3982 style='mso-bidi-font-weight:normal'>Best plane</b> – when 4 or more atoms are 3983 selected, a best plane is determined for them. The result is shown on the 3984 console window; it may be cut & pasted to another application (e.g. 3985 Microsoft Word). Shown are the atom coordinates transformed to Cartesian best 3986 plane coordinates where the largest range is over the X-axis and the smallest 3987 is over the Z-axis with the origin at the unweighted center of the selection. 3988 Root mean square displacements along each axis for the best plane are also 3989 listed. The Z-axis RMS value indicates the flatness of the proposed plane. <b 3990 style='mso-bidi-font-weight:normal'>NB</b>: if you select (e.g. all) atoms then 3991 Best plane will give Cartesian coordinates for these atoms with respect to a 3992 coordinate system where the X-axis is along the longest axis of the atom 3993 grouping and the Z-axis is along the shortest distance. The origin is at the 3994 unweighted center of the selected atoms.</p> 4416 3995 4417 3996 <h5 style='margin-left:.5in;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'><span … … 4421 4000 plot that shows the atoms of the crystal structure is generated. The atoms are 4422 4001 displayed according to the controls in the in this page as well as options on 4423 the <a href="# Draw_Options">Draw Options</a> page. </p>4002 the <a href="#Phase-Draw_Options">Draw Options</a> page. </p> 4424 4003 4425 4004 <h5 style='margin-left:.5in;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'><span … … 4431 4010 4432 4011 <p class=MsoNormal style='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'><span 4433 class=GramE><BL><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4434 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4435 "Times New Roman"'><span style='mso-spacerun:yes'> </span><b>Left</b></span></span><b><span 4436 style='mso-fareast-font-family:"Times New Roman"'> drag</span></b><span 4437 style='mso-fareast-font-family:"Times New Roman"'>: Holding down left button 4012 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 4013 "Times New Roman"'><BL>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 4014 style='mso-spacerun:yes'> </span><b>Left drag</b>: Holding down left button 4438 4015 rotates axes around screen x & y <o:p></o:p></span></p> 4439 4016 4440 4017 <p class=MsoNormal style='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'><span 4441 class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4442 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4443 "Times New Roman"'><span style='mso-spacerun:yes'> </span><b>Right</b></span></span><b><span 4444 style='mso-fareast-font-family:"Times New Roman"'> drag</span></b><span 4445 style='mso-fareast-font-family:"Times New Roman"'>: Holding down right button 4018 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 4019 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 4020 style='mso-spacerun:yes'> </span><b>Right drag</b>: Holding down right button 4446 4021 translates the fractional coordinates assigned to the view point (which is kept 4447 at the center of the plot). The structure will appear to translate. (On Mac <span 4448 class=SpellE>control+mouse</span> drag will also do this). The <span 4449 class=GramE>view point</span> can also be entered directly in the Draw Options. 4450 <o:p></o:p></span></p> 4022 at the center of the plot). The structure will appear to translate. (On Mac 4023 control+mouse drag will also do this). The view point can also be entered 4024 directly in the Draw Options. <o:p></o:p></span></p> 4451 4025 4452 4026 <p class=MsoNormal style='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'><span 4453 class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4454 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4455 "Times New Roman"'><span style='mso-spacerun:yes'> </span><b>Middle</b></span></span><b><span 4456 style='mso-fareast-font-family:"Times New Roman"'> drag</span></b><span 4457 style='mso-fareast-font-family:"Times New Roman"'>: Holding down center button 4458 rotates axes around screen z (direction perpendicular to screen). <o:p></o:p></span></p> 4027 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 4028 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 4029 style='mso-spacerun:yes'> </span><b>Middle drag</b>: Holding down center 4030 button rotates axes around screen z (direction perpendicular to screen). <o:p></o:p></span></p> 4459 4031 4460 4032 <p class=MsoNormal style='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'><span 4461 class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4462 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4463 "Times New Roman"'><span style='mso-spacerun:yes'> </span><b>Mouse</b></span></span><b><span 4464 style='mso-fareast-font-family:"Times New Roman"'> Wheel</span></b><span 4465 style='mso-fareast-font-family:"Times New Roman"'>: Rotating the scroll wheel: 4466 changes “camera position” (zoom in/out) <o:p></o:p></span></p> 4033 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 4034 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 4035 style='mso-spacerun:yes'> </span><b>Mouse Wheel</b>: Rotating the scroll 4036 wheel: changes “camera position” (zoom in/out) <o:p></o:p></span></p> 4467 4037 4468 4038 <p class=MsoNormal style='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'><span 4469 class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4470 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4471 "Times New Roman"'><span style='mso-spacerun:yes'> </span><span class=SpellE><b>Shift</b></span></span></span><span 4472 class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>+Left</span></b></span><b><span 4473 style='mso-fareast-font-family:"Times New Roman"'> click</span></b><span 4474 style='mso-fareast-font-family:"Times New Roman"'>: Holding down the shift key 4475 while clicking on an atom with the left mouse button causes that atom to be 4476 selected. Any previously selected atoms will be reset. If two atoms are 4039 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 4040 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 4041 style='mso-spacerun:yes'> </span><b>Shift+Left click</b>: Holding down the 4042 shift key while clicking on an atom with the left mouse button causes that atom 4043 to be selected. Any previously selected atoms will be reset. If two atoms are 4477 4044 overlapped in the current view, then the top-most atom will usually be 4478 4045 selected. Atom selection requires that either the "Atoms" or … … 4480 4047 4481 4048 <p class=MsoNormal style='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'><span 4482 class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4483 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4484 "Times New Roman"'><span style='mso-spacerun:yes'> </span><span class=SpellE><b>Shift</b></span></span></span><span 4485 class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>+Right</span></b></span><b><span 4486 style='mso-fareast-font-family:"Times New Roman"'> click</span></b><span 4487 style='mso-fareast-font-family:"Times New Roman"'>: Holding down the shift key 4488 while clicking on an atom with the right mouse button causes the atom to be 4489 selected if previously unselected and unselected if previously selected. Any 4490 previously selected atoms will be <span class=GramE>continue</span> to be 4491 selected so shift-right click can be used to add atoms to the selection list. 4492 (On Mac <span class=SpellE>control+mouse</span> click will also do this). If 4493 two atoms are overlapped in the current view, then the top-most atom will 4494 usually be selected. Atom selection requires that either the "Atoms" or 4495 "Draw Atoms" phase be displayed. </BL><o:p></o:p></span></p> 4049 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 4050 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 4051 style='mso-spacerun:yes'> </span><b>Shift+Right click</b>: Holding down the 4052 shift key while clicking on an atom with the right mouse button causes the atom 4053 to be selected if previously unselected and unselected if previously selected. 4054 Any previously selected atoms will be continue to be selected so shift-right 4055 click can be used to add atoms to the selection list. (On Mac control+mouse 4056 click will also do this). If two atoms are overlapped in the current view, then 4057 the top-most atom will usually be selected. Atom selection requires that either 4058 the "Atoms" or "Draw Atoms" phase be displayed. </BL><o:p></o:p></span></p> 4496 4059 4497 4060 <h4 style='margin-left:.25in;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'><a … … 4500 4063 <p class=MsoNormal style='margin-left:.5in;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'>This 4501 4064 is used to insert rigid bodies into a structure. The rigid bodies must first be 4502 defined for the project using the <a href="#Rigid_bodies">Rigid bodies tree 4503 item</a>. It also allows control of the location of the rigid body and in this 4504 phase</p> 4065 defined for the project using the <a href="gsasII.html">Rigid bodies tree item</a>. 4066 It also allows control of the location of the rigid body and in this phase</p> 4505 4067 4506 4068 <h5 style='margin-left:.5in;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'><span … … 4512 4074 4513 4075 <p class=MsoNormal style='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'><span 4514 class=GramE><BL><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4515 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4516 "Times New Roman"'><span style='mso-spacerun:yes'> </span>Holding</span></span><span 4517 style='mso-fareast-font-family:"Times New Roman"'> down left button (left 4518 drag): rotates axes around screen x & y <o:p></o:p></span></p> 4076 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 4077 "Times New Roman"'><BL>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 4078 style='mso-spacerun:yes'> </span>Holding down left button (left drag): rotates 4079 axes around screen x & y <o:p></o:p></span></p> 4519 4080 4520 4081 <p class=MsoNormal style='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'><span 4521 class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4522 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4523 "Times New Roman"'><span style='mso-spacerun:yes'> </span>Holding</span></span><span 4524 style='mso-fareast-font-family:"Times New Roman"'> down right button (right 4525 drag): translates the fractional coordinates assigned to the view point (which 4526 is kept at the center of the plot). The structure will appear to translate. The 4527 <span class=GramE>view point</span> can also be entered directly in the Draw 4528 Options. <o:p></o:p></span></p> 4082 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 4083 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 4084 style='mso-spacerun:yes'> </span>Holding down right button (right drag): 4085 translates the fractional coordinates assigned to the view point (which is kept 4086 at the center of the plot). The structure will appear to translate. The view 4087 point can also be entered directly in the Draw Options. <o:p></o:p></span></p> 4529 4088 4530 4089 <p class=MsoNormal style='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'><span 4531 class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4532 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4533 "Times New Roman"'><span style='mso-spacerun:yes'> </span>Holding</span></span><span 4534 style='mso-fareast-font-family:"Times New Roman"'> down center button (center 4535 drag): rotates axes around screen z <o:p></o:p></span></p> 4090 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 4091 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 4092 style='mso-spacerun:yes'> </span>Holding down center button (center drag): 4093 rotates axes around screen z <o:p></o:p></span></p> 4536 4094 4537 4095 <p class=MsoNormal style='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'><span 4538 class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4539 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4540 "Times New Roman"'><span style='mso-spacerun:yes'> </span>Rotating</span></span><span 4541 style='mso-fareast-font-family:"Times New Roman"'> the scroll wheel: changes 4542 “camera position” (zoom in/out) </BL><o:p></o:p></span></p> 4096 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 4097 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 4098 style='mso-spacerun:yes'> </span>Rotating the scroll wheel: changes “camera 4099 position” (zoom in/out) </BL><o:p></o:p></span></p> 4543 4100 4544 4101 <p style='margin-left:1.0in;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'>When … … 4547 4104 the atoms in the Draw Atoms list and to have atoms displayed as 4548 4105 "Sticks" or "Ball-and-Sticks." The rigid body will be 4549 displayed as "Ball-and-Sticks <span class=GramE>"</span> but bonds4550 will be in green. Use of the Alt key causes the above mouse movements to 4551 reposition the rigid body ratherthan change the view of the crystal structure:<o:p></o:p></p>4106 displayed as "Ball-and-Sticks" but bonds will be in green. Use of the 4107 Alt key causes the above mouse movements to reposition the rigid body rather 4108 than change the view of the crystal structure:<o:p></o:p></p> 4552 4109 4553 4110 <p class=MsoNormal style='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'><span 4554 class=GramE><BL><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4555 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4556 "Times New Roman"'><span style='mso-spacerun:yes'> </span><span class=SpellE><b>Alt</b></span></span></span><span 4557 class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>+Left</span></b></span><b><span 4558 style='mso-fareast-font-family:"Times New Roman"'> drag</span></b><span 4559 style='mso-fareast-font-family:"Times New Roman"'>: Holding Alt while dragging 4560 the mouse with the left button down rotates the rigid body around screen x 4561 & y axes <o:p></o:p></span></p> 4111 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 4112 "Times New Roman"'><BL>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 4113 style='mso-spacerun:yes'> </span><b>Alt+Left drag</b>: Holding Alt while 4114 dragging the mouse with the left button down rotates the rigid body around 4115 screen x & y axes <o:p></o:p></span></p> 4562 4116 4563 4117 <p class=MsoNormal style='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'><span 4564 class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4565 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4566 "Times New Roman"'><span style='mso-spacerun:yes'> </span><span class=SpellE><b>Alt</b></span></span></span><span 4567 class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>+Middle</span></b></span><b><span 4568 style='mso-fareast-font-family:"Times New Roman"'> drag</span></b><span 4569 style='mso-fareast-font-family:"Times New Roman"'>: Holding Alt while dragging 4570 the mouse with the middle button down rotates the rigid body around screen z 4571 axis (out of screen) <o:p></o:p></span></p> 4118 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 4119 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 4120 style='mso-spacerun:yes'> </span><b>Alt+Middle drag</b>: Holding Alt while 4121 dragging the mouse with the middle button down rotates the rigid body around 4122 screen z axis (out of screen) <o:p></o:p></span></p> 4572 4123 4573 4124 <p class=MsoNormal style='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'><span 4574 class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 4575 mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family: 4576 "Times New Roman"'><span style='mso-spacerun:yes'> </span><span class=SpellE><b>Alt</b></span></span></span><span 4577 class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>+Right</span></b></span><b><span 4578 style='mso-fareast-font-family:"Times New Roman"'> drag</span></b><span 4579 style='mso-fareast-font-family:"Times New Roman"'>: Holding Alt while dragging 4580 the mouse with the right button down translates the rigid body in the screen x 4581 & y directions (rotate the plot to see and move in the rigid body in the 4582 third direction.) Pressing the "Lock" checkbox next to the origin 4583 location prevents the origin from being changed in this way. </BL><o:p></o:p></span></p> 4125 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: 4126 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span 4127 style='mso-spacerun:yes'> </span><b>Alt+Right drag</b>: Holding Alt while 4128 dragging the mouse with the right button down translates the rigid body in the 4129 screen x & y directions (rotate the plot to see and move in the rigid body 4130 in the third direction.) Pressing the "Lock" checkbox next to the 4131 origin location prevents the origin from being changed in this way. </BL><o:p></o:p></span></p> 4584 4132 4585 4133 <h4 style='margin-left:.25in;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'><a 4586 name="Phase-Texture"></a><a name="_Ref74983049"><span style='mso-bookmark:Texture'>Texture</span></a><span 4587 style='mso-bookmark:Texture'> </span></h4> 4134 name=Texture></a><a name="_Ref74983049"></a><a name=Phase-Texture></a><span 4135 style='mso-bookmark:Texture'><span style='mso-bookmark:_Ref74983049'>Texture</span> 4136 </span></h4> 4588 4137 4589 4138 <p class=MsoNormal style='margin-left:.5in;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'><o:p> </o:p></p> … … 4591 4140 <p class=MsoNormal style='margin-left:.5in;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'>This 4592 4141 tab is used to control settings used for a texture study of a material. This 4593 type of characterization requires diffraction data recorded with multiple detector4594 orientations (the number of orientations will depend on sample and material 4595 symmetry). Do not confuse this with applying a <a href="#Preferred_orientation">preferred 4596 orientation correction</a> (found in the <a href="#Data">"Data" tab</a>) 4597 in a structural study. The sample orientation relative to the detector axes is 4598 specified here and the detector orientation is specified for each histogram as 4599 goniometer omega, chi, phi and azimuth values (details below). These values 4600 must be specified. </p>4142 type of characterization requires diffraction data recorded with multiple 4143 detector orientations (the number of orientations will depend on sample and 4144 material symmetry). Do not confuse this with applying a <a 4145 href="#Preferred_orientation">preferred orientation correction</a> (found in 4146 the <a href="#Data">"Data" tab</a>) in a structural study. The sample 4147 orientation relative to the detector axes is specified here and the detector 4148 orientation is specified for each histogram as goniometer omega, chi, phi and 4149 azimuth values (details below). These values must be specified. </p> 4601 4150 4602 4151 <p class=MsoNormal style='margin-left:.5in;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'><o:p> </o:p></p> … … 4606 4155 analysis using GSAS-II employs spherical harmonics modeling, as described by 4607 4156 Bunge, "Texture Analysis in Materials Science" (1982), and 4608 implemented by Von <span class=SpellE>Dreele</span>, J. Appl. <span 4609 class=SpellE>Cryst</span>., <b style='mso-bidi-font-weight:normal'>30</b>, 4610 517-525 (1997) in GSAS. The even part of the orientation distribution function 4611 (ODF) via the general axis equation</p> 4157 implemented by Von Dreele, J. Appl. Cryst., <b style='mso-bidi-font-weight: 4158 normal'>30</b>, 517-525 (1997) in GSAS. The even part of the orientation 4159 distribution function (ODF) via the general axis equation</p> 4612 4160 4613 4161 <p class=MsoNormal style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt; … … 4666 4214 style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family: 4667 4215 "Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US; 4668 mso-fareast-language:EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape4669 id="_x0000_i1025" type="#_x0000_t75" style='width:26 8pt;height:42pt'>4670 <v:imagedata src="gsasII-phase_files/image0 57.emz" o:title="" chromakey="white"/>4671 </v:shape><![endif]--><![if !vml]><img width= 268 height=424672 src="gsasII-phase_files/image0 58.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>4216 mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape 4217 id="_x0000_i1025" type="#_x0000_t75" style='width:267.6pt;height:42pt'> 4218 <v:imagedata src="gsasII-phase_files/image003.png" o:title="" chromakey="white"/> 4219 </v:shape><![endif]--><![if !vml]><img width=357 height=56 4220 src="gsasII-phase_files/image004.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p> 4673 4221 4674 4222 <p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt; … … 4688 4236 "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; 4689 4237 top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language: 4690 EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"4691 type="#_x0000_t75" style='width:33 pt;height:26pt'>4692 <v:imagedata src="gsasII-phase_files/image0 59.emz" o:title="" chromakey="white"/>4693 </v:shape><![endif]--><![if !vml]><img width= 33 height=264694 src="gsasII-phase_files/image0 60.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span4238 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" 4239 type="#_x0000_t75" style='width:33.2pt;height:26.4pt'> 4240 <v:imagedata src="gsasII-phase_files/image005.png" o:title="" chromakey="white"/> 4241 </v:shape><![endif]--><![if !vml]><img width=44 height=35 4242 src="gsasII-phase_files/image006.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span 4695 4243 style='mso-spacerun:yes'> </span>and <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span 4696 4244 style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math"; … … 4704 4252 "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; 4705 4253 top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language: 4706 EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"4707 type="#_x0000_t75" style='width:30pt;height:26 pt'>4708 <v:imagedata src="gsasII-phase_files/image0 61.emz" o:title="" chromakey="white"/>4709 </v:shape><![endif]--><![if !vml]><img width= 30 height=264710 src="gsasII-phase_files/image0 62.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,4254 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" 4255 type="#_x0000_t75" style='width:30pt;height:26.25pt'> 4256 <v:imagedata src="gsasII-phase_files/image007.png" o:title="" chromakey="white"/> 4257 </v:shape><![endif]--><![if !vml]><img width=40 height=35 4258 src="gsasII-phase_files/image008.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>, 4711 4259 take on values according to the sample and crystal symmetries, respectively, 4712 4260 and thus the two inner summations are over only the resulting unique, nonzero … … 4730 4278 "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; 4731 4279 top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language: 4732 EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"4733 type="#_x0000_t75" style='width:30pt;height:26 pt'>4734 <v:imagedata src="gsasII-phase_files/image0 63.emz" o:title="" chromakey="white"/>4735 </v:shape><![endif]--><![if !vml]><img width= 30 height=264736 src="gsasII-phase_files/image0 62.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,4280 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" 4281 type="#_x0000_t75" style='width:30pt;height:26.25pt'> 4282 <v:imagedata src="gsasII-phase_files/image007.png" o:title="" chromakey="white"/> 4283 </v:shape><![endif]--><![if !vml]><img width=40 height=35 4284 src="gsasII-phase_files/image008.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>, 4737 4285 is defined for each reflection, h, <i>via</i> polar and azimuthal coordinates (<span 4738 4286 style='font-family:Symbol'>f</span>, <span style='font-family:Symbol'>b</span>) 4739 4287 of a unit vector coincident with h relative to the reciprocal lattice. For most 4740 4288 crystal symmetries, <span style='font-family:Symbol'>f</span> is the angle 4741 between h and the n- <span class=SpellE>th</span> order major rotation axis of4742 the space group (usually the c-axis) and <span style='font-family:Symbol'>b</span>4743 is the angle between the projections of h and any secondary axis (usuallythe4744 a-axis) onto the normal plane.<span style='mso-spacerun:yes'> </span>In a 4745 s imilar way the sample harmonic factor, <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span4289 between h and the n-th order major rotation axis of the space group (usually 4290 the c-axis) and <span style='font-family:Symbol'>b</span> is the angle between 4291 the projections of h and any secondary axis (usually the a-axis) onto the 4292 normal plane.<span style='mso-spacerun:yes'> </span>In a similar way the 4293 sample harmonic factor, <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span 4746 4294 style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math"; 4747 4295 mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style: … … 4754 4302 "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; 4755 4303 top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language: 4756 EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"4757 type="#_x0000_t75" style='width:33pt;height:26 pt'>4758 <v:imagedata src="gsasII-phase_files/image0 64.emz" o:title="" chromakey="white"/>4759 </v:shape><![endif]--><![if !vml]><img width= 33 height=264760 src="gsasII-phase_files/image0 65.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,4304 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" 4305 type="#_x0000_t75" style='width:33pt;height:26.25pt'> 4306 <v:imagedata src="gsasII-phase_files/image009.png" o:title="" chromakey="white"/> 4307 </v:shape><![endif]--><![if !vml]><img width=44 height=35 4308 src="gsasII-phase_files/image010.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>, 4761 4309 is defined according to polar and azimuthal coordinates (<span 4762 4310 style='font-family:Symbol'>y</span>, <span style='font-family:Symbol'>g</span>) 4763 of a unit vector coincident with the diffraction vector relative to a 4764 coordinate system attached to the external form of the sample. For example, in 4765 the case ofa rolled steel plate having mmm symmetry, the polar angle, <span4311 of a unit vector coincident with the diffraction vector relative to a coordinate 4312 system attached to the external form of the sample. For example, in the case of 4313 a rolled steel plate having mmm symmetry, the polar angle, <span 4766 4314 style='font-family:Symbol'>y</span>, is frequently measured from the normal 4767 4315 direction (ND, parallel to K<sub>s</sub>) and <span style='font-family:Symbol'>g</span> … … 4828 4376 style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family: 4829 4377 "Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US; 4830 mso-fareast-language:EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape4831 id="_x0000_i1025" type="#_x0000_t75" style='width:32 1pt;height:42pt'>4832 <v:imagedata src="gsasII-phase_files/image0 66.emz" o:title="" chromakey="white"/>4833 </v:shape><![endif]--><![if !vml]><img width= 321 height=424834 src="gsasII-phase_files/image0 67.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><br>4378 mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape 4379 id="_x0000_i1025" type="#_x0000_t75" style='width:320.95pt;height:42pt'> 4380 <v:imagedata src="gsasII-phase_files/image011.png" o:title="" chromakey="white"/> 4381 </v:shape><![endif]--><![if !vml]><img width=428 height=56 4382 src="gsasII-phase_files/image012.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><br> 4835 4383 Note that this version of the general axis equation differs from that shown in 4836 Von <span class=SpellE>Dreele</span> (1997) in that the assignment of m and n 4837 are reversed. </p> 4384 Von Dreele (1997) in that the assignment of m and n are reversed. </p> 4838 4385 4839 4386 <p class=MsoNormal style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt; … … 4841 4388 a diffraction experiment the crystal reflection coordinates (<span 4842 4389 style='font-family:Symbol'>f</span>, <span style='font-family:Symbol'>b</span>) 4843 are determined by the choice of reflection index (<span class=SpellE>hkl</span>) 4844 while the sample coordinates (<span style='font-family:Symbol'>y</span>, <span 4845 style='font-family:Symbol'>g</span>) are determined by the sample orientation 4846 on the diffractometer. To define the sample coordinates (<span 4847 style='font-family:Symbol'>y</span>, <span style='font-family:Symbol'>g</span>), 4848 we have defined an instrument coordinate system (I, J, K) such that K is normal 4849 to the diffraction plane and J is coincident with the direction of the incident 4850 radiation beam toward the source. We further define a standard set of 4851 right-handed <span class=SpellE>eulerian</span> goniometer angles (<span 4390 are determined by the choice of reflection index (hkl) while the sample coordinates 4391 (<span style='font-family:Symbol'>y</span>, <span style='font-family:Symbol'>g</span>) 4392 are determined by the sample orientation on the diffractometer. To define the 4393 sample coordinates (<span style='font-family:Symbol'>y</span>, <span 4394 style='font-family:Symbol'>g</span>), we have defined an instrument coordinate 4395 system (I, J, K) such that K is normal to the diffraction plane and J is 4396 coincident with the direction of the incident radiation beam toward the source. 4397 We further define a standard set of right-handed eulerian goniometer angles (<span 4852 4398 style='font-family:Symbol'>W</span>, <span style='font-family:Symbol'>C</span>, 4853 4399 <span style='font-family:Symbol'>F</span>) so that <span style='font-family: … … 4858 4404 </span>Finally, as the sample may be mounted so that the sample coordinate 4859 4405 system (I<sub>s</sub>, J<sub>s</sub>, K<sub>s</sub>) does not coincide with the 4860 instrument coordinate system (I, J, K), we define three <span class=SpellE>eulerian</span> 4861 sample rotation offset angles (<span style='font-family:Symbol'>W</span><sub>s</sub>, 4862 <span style='font-family:Symbol'>C</span><sub>s</sub>, <span style='font-family: 4863 Symbol'>F</span><sub>s</sub>) that describe the rotation from (I<sub>s</sub>, J<sub>s</sub>, 4864 K<sub>s</sub>) to (I, J, K).<span style='mso-spacerun:yes'> </span>The sample 4865 rotation angles are defined so that with the goniometer angles at zero <span 4866 style='font-family:Symbol'>W</span><sub>s</sub> and <span style='font-family: 4867 Symbol'>F</span><sub>s</sub> are rotations about K and <span style='font-family: 4868 Symbol'>C</span><sub>s</sub> is a rotation about J.<span 4869 style='mso-spacerun:yes'> </span>The zeros of these three sample rotation 4870 angles can be refined as part of the Rietveld analysis to accommodate any 4871 angular offset in sample mounting. For the specific case of cylindrical sample 4872 symmetry, the cylinder axis is coincident with K<sub>s</sub> as is the 2-fold 4873 in 2/m sample symmetry. After including the diffraction angle, <span 4874 style='font-family:Symbol'>Q</span>, and a detector azimuthal angle, A, the 4875 full rotation matrix, <b style='mso-bidi-font-weight:normal'>M</b>, is </p> 4406 instrument coordinate system (I, J, K), we define three eulerian sample 4407 rotation offset angles (<span style='font-family:Symbol'>W</span><sub>s</sub>, <span 4408 style='font-family:Symbol'>C</span><sub>s</sub>, <span style='font-family:Symbol'>F</span><sub>s</sub>) 4409 that describe the rotation from (I<sub>s</sub>, J<sub>s</sub>, K<sub>s</sub>) 4410 to (I, J, K).<span style='mso-spacerun:yes'> </span>The sample rotation angles 4411 are defined so that with the goniometer angles at zero <span style='font-family: 4412 Symbol'>W</span><sub>s</sub> and <span style='font-family:Symbol'>F</span><sub>s</sub> 4413 are rotations about K and <span style='font-family:Symbol'>C</span><sub>s</sub> 4414 is a rotation about J.<span style='mso-spacerun:yes'> </span>The zeros of 4415 these three sample rotation angles can be refined as part of the Rietveld 4416 analysis to accommodate any angular offset in sample mounting. For the specific 4417 case of cylindrical sample symmetry, the cylinder axis is coincident with K<sub>s</sub> 4418 as is the 2-fold in 2/m sample symmetry. After including the diffraction angle, 4419 <span style='font-family:Symbol'>Q</span>, and a detector azimuthal angle, A, 4420 the full rotation matrix, <b style='mso-bidi-font-weight:normal'>M</b>, is </p> 4876 4421 4877 4422 <p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt; … … 4882 4427 normal'><span style='font-family:Symbol'>F</span>+</b><b style='mso-bidi-font-weight: 4883 4428 normal'><span style='font-family:Symbol'>F</span><sub>s</sub>)</b><b 4884 style='mso-bidi-font-weight:normal'><span style='font-family:Symbol'>C</span><s pan4885 class=SpellE><sub>s</sub><span style='font-family:Symbol'>W</span><sub>s</sub></span><o:p></o:p></b></p>4429 style='mso-bidi-font-weight:normal'><span style='font-family:Symbol'>C</span><sub>s</sub></b><b 4430 style='mso-bidi-font-weight:normal'><span style='font-family:Symbol'>W</span><sub>s</sub><o:p></o:p></b></p> 4886 4431 4887 4432 <p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt; … … 4892 4437 4893 4438 <p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt; 4894 margin-left:.5in;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'>< span4895 class=GramE><i>cos</i>(</span><spanstyle='font-family:Symbol'>y</span>) = <!--[if gte msEquation 12]><m:oMath><i4439 margin-left:.5in;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'><i>cos</i>(<span 4440 style='font-family:Symbol'>y</span>) = <!--[if gte msEquation 12]><m:oMath><i 4896 4441 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>M</m:r></span></i><m:d><m:dPr><span 4897 4442 style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math"; … … 4908 4453 "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; 4909 4454 top:15.0pt;mso-text-raise:-15.0pt;mso-ansi-language:EN-US;mso-fareast-language: 4910 EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"4911 type="#_x0000_t75" style='width:3 4pt;height:50pt'>4912 <v:imagedata src="gsasII-phase_files/image0 68.emz" o:title="" chromakey="white"/>4913 </v:shape><![endif]--><![if !vml]><img width= 34 height=504914 src="gsasII-phase_files/image0 69.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span4455 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" 4456 type="#_x0000_t75" style='width:33.75pt;height:50.25pt'> 4457 <v:imagedata src="gsasII-phase_files/image013.png" o:title="" chromakey="white"/> 4458 </v:shape><![endif]--><![if !vml]><img width=45 height=67 4459 src="gsasII-phase_files/image014.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span 4915 4460 style='mso-spacerun:yes'> </span>and<span style='mso-spacerun:yes'> </span><i>tan</i>(<span 4916 4461 style='font-family:Symbol'>g</span>) = <!--[if gte msEquation 12]><m:oMath><m:f><m:fPr><m:type … … 4943 4488 "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; 4944 4489 top:15.0pt;mso-text-raise:-15.0pt;mso-ansi-language:EN-US;mso-fareast-language: 4945 EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"4946 type="#_x0000_t75" style='width:80 pt;height:50pt'>4947 <v:imagedata src="gsasII-phase_files/image0 70.emz" o:title="" chromakey="white"/>4948 </v:shape><![endif]--><![if !vml]><img width= 80 height=504949 src="gsasII-phase_files/image0 71.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>4490 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" 4491 type="#_x0000_t75" style='width:80.25pt;height:50.25pt'> 4492 <v:imagedata src="gsasII-phase_files/image015.png" o:title="" chromakey="white"/> 4493 </v:shape><![endif]--><![if !vml]><img width=107 height=67 4494 src="gsasII-phase_files/image016.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p> 4950 4495 4951 4496 <p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt; … … 4962 4507 "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; 4963 4508 top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language: 4964 EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"4965 type="#_x0000_t75" style='width:45 pt;height:26pt'>4966 <v:imagedata src="gsasII-phase_files/image0 72.emz" o:title="" chromakey="white"/>4967 </v:shape><![endif]--><![if !vml]><img width= 45 height=264968 src="gsasII-phase_files/image0 73.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span4509 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" 4510 type="#_x0000_t75" style='width:45.75pt;height:26.25pt'> 4511 <v:imagedata src="gsasII-phase_files/image017.png" o:title="" chromakey="white"/> 4512 </v:shape><![endif]--><![if !vml]><img width=61 height=35 4513 src="gsasII-phase_files/image018.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span 4969 4514 style='mso-spacerun:yes'> </span>and <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span 4970 4515 style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math"; … … 4978 4523 "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; 4979 4524 top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language: 4980 EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"4981 type="#_x0000_t75" style='width:4 4pt;height:26pt'>4982 <v:imagedata src="gsasII-phase_files/image0 74.emz" o:title="" chromakey="white"/>4983 </v:shape><![endif]--><![if !vml]><img width= 44 height=264984 src="gsasII-phase_files/image0 75.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,4525 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" 4526 type="#_x0000_t75" style='width:43.5pt;height:26.25pt'> 4527 <v:imagedata src="gsasII-phase_files/image019.png" o:title="" chromakey="white"/> 4528 </v:shape><![endif]--><![if !vml]><img width=58 height=35 4529 src="gsasII-phase_files/image020.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>, 4985 4530 are developed from (those for <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span 4986 4531 style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math"; … … 4994 4539 "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; 4995 4540 top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language: 4996 EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"4997 type="#_x0000_t75" style='width:45 pt;height:26pt'>4998 <v:imagedata src="gsasII-phase_files/image0 76.emz" o:title="" chromakey="white"/>4999 </v:shape><![endif]--><![if !vml]><img width= 45 height=265000 src="gsasII-phase_files/image0 73.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span4541 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" 4542 type="#_x0000_t75" style='width:45.75pt;height:26.25pt'> 4543 <v:imagedata src="gsasII-phase_files/image017.png" o:title="" chromakey="white"/> 4544 </v:shape><![endif]--><![if !vml]><img width=61 height=35 4545 src="gsasII-phase_files/image018.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span 5001 4546 style='mso-spacerun:yes'> </span>are similar)</p> 5002 4547 … … 5048 4593 style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family: 5049 4594 "Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US; 5050 mso-fareast-language:EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape5051 id="_x0000_i1025" type="#_x0000_t75" style='width:158 pt;height:42pt'>5052 <v:imagedata src="gsasII-phase_files/image0 77.emz" o:title="" chromakey="white"/>5053 </v:shape><![endif]--><![if !vml]><img width= 158 height=425054 src="gsasII-phase_files/image0 78.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>4595 mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape 4596 id="_x0000_i1025" type="#_x0000_t75" style='width:158.25pt;height:42pt'> 4597 <v:imagedata src="gsasII-phase_files/image021.png" o:title="" chromakey="white"/> 4598 </v:shape><![endif]--><![if !vml]><img width=211 height=56 4599 src="gsasII-phase_files/image022.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p> 5055 4600 5056 4601 <p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt; … … 5070 4615 "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; 5071 4616 top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language: 5072 EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"5073 type="#_x0000_t75" style='width:3 1pt;height:26pt'>5074 <v:imagedata src="gsasII-phase_files/image0 79.emz" o:title="" chromakey="white"/>5075 </v:shape><![endif]--><![if !vml]><img width= 31 height=265076 src="gsasII-phase_files/image0 80.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,4617 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" 4618 type="#_x0000_t75" style='width:30.75pt;height:26.25pt'> 4619 <v:imagedata src="gsasII-phase_files/image023.png" o:title="" chromakey="white"/> 4620 </v:shape><![endif]--><![if !vml]><img width=41 height=35 4621 src="gsasII-phase_files/image024.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>, 5077 4622 are defined via a Fourier expansion as</p> 5078 4623 … … 5120 4665 style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family: 5121 4666 "Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US; 5122 mso-fareast-language:EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape5123 id="_x0000_i1025" type="#_x0000_t75" style='width:1 50pt;height:52pt'>5124 <v:imagedata src="gsasII-phase_files/image0 81.emz" o:title="" chromakey="white"/>5125 </v:shape><![endif]--><![if !vml]><img width=1 50 height=525126 src="gsasII-phase_files/image0 82.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>4667 mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape 4668 id="_x0000_i1025" type="#_x0000_t75" style='width:149.25pt;height:52.5pt'> 4669 <v:imagedata src="gsasII-phase_files/image025.png" o:title="" chromakey="white"/> 4670 </v:shape><![endif]--><![if !vml]><img width=199 height=70 4671 src="gsasII-phase_files/image026.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p> 5127 4672 5128 4673 <p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt; … … 5173 4718 style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family: 5174 4719 "Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US; 5175 mso-fareast-language:EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape5176 id="_x0000_i1025" type="#_x0000_t75" style='width:15 4pt;height:52pt'>5177 <v:imagedata src="gsasII-phase_files/image0 83.emz" o:title="" chromakey="white"/>5178 </v:shape><![endif]--><![if !vml]><img width= 154 height=525179 src="gsasII-phase_files/image0 84.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>4720 mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape 4721 id="_x0000_i1025" type="#_x0000_t75" style='width:153.75pt;height:52.5pt'> 4722 <v:imagedata src="gsasII-phase_files/image027.png" o:title="" chromakey="white"/> 4723 </v:shape><![endif]--><![if !vml]><img width=205 height=70 4724 src="gsasII-phase_files/image028.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p> 5180 4725 5181 4726 <p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt; 5182 4727 margin-left:.5in;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'>for 5183 <span class=SpellE>n</span> odd.<span style='mso-spacerun:yes'> </span>Each 5184 sum is only over either the even or odd values of s, respectively, because of 5185 the properties of the Fouriercoefficients, <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span4728 n odd.<span style='mso-spacerun:yes'> </span>Each sum is only over either the 4729 even or odd values of s, respectively, because of the properties of the Fourier 4730 coefficients, <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span 5186 4731 style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math"; 5187 4732 mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style: … … 5194 4739 "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; 5195 4740 top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language: 5196 EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"5197 type="#_x0000_t75" style='width:2 2pt;height:26pt'>5198 <v:imagedata src="gsasII-phase_files/image0 85.emz" o:title="" chromakey="white"/>5199 </v:shape><![endif]--><![if !vml]><img width=2 2 height=265200 src="gsasII-phase_files/image0 86.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>.<span4741 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" 4742 type="#_x0000_t75" style='width:21.75pt;height:26.25pt'> 4743 <v:imagedata src="gsasII-phase_files/image029.png" o:title="" chromakey="white"/> 4744 </v:shape><![endif]--><![if !vml]><img width=29 height=35 4745 src="gsasII-phase_files/image030.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>.<span 5201 4746 style='mso-spacerun:yes'> </span>These Fourier coefficients are determined so 5202 4747 that the definition </p> … … 5319 4864 style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family: 5320 4865 "Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US; 5321 mso-fareast-language:EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape5322 id="_x0000_i1025" type="#_x0000_t75" style='width:40 9pt;height:55pt'>5323 <v:imagedata src="gsasII-phase_files/image0 87.emz" o:title="" chromakey="white"/>5324 </v:shape><![endif]--><![if !vml]><img width= 409 height=555325 src="gsasII-phase_files/image0 88.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>4866 mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape 4867 id="_x0000_i1025" type="#_x0000_t75" style='width:408.7pt;height:55.5pt'> 4868 <v:imagedata src="gsasII-phase_files/image031.png" o:title="" chromakey="white"/> 4869 </v:shape><![endif]--><![if !vml]><img width=545 height=74 4870 src="gsasII-phase_files/image032.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p> 5326 4871 5327 4872 <p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt; … … 5355 4900 "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; 5356 4901 top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language: 5357 EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"5358 type="#_x0000_t75" style='width:102pt;height:26 pt'>5359 <v:imagedata src="gsasII-phase_files/image0 89.emz" o:title="" chromakey="white"/>5360 </v:shape><![endif]--><![if !vml]><img width=1 02 height=265361 src="gsasII-phase_files/image0 90.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span4902 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" 4903 type="#_x0000_t75" style='width:102pt;height:26.25pt'> 4904 <v:imagedata src="gsasII-phase_files/image033.png" o:title="" chromakey="white"/> 4905 </v:shape><![endif]--><![if !vml]><img width=136 height=35 4906 src="gsasII-phase_files/image034.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span 5362 4907 style='mso-spacerun:yes'> </span>and <!--[if gte msEquation 12]><m:oMath><m:func><m:funcPr><span 5363 4908 style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math"; … … 5388 4933 "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; 5389 4934 top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language: 5390 EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"5391 type="#_x0000_t75" style='width:9 5pt;height:26pt'>5392 <v:imagedata src="gsasII-phase_files/image0 91.emz" o:title="" chromakey="white"/>5393 </v:shape><![endif]--><![if !vml]><img width= 95 height=265394 src="gsasII-phase_files/image0 92.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span4935 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" 4936 type="#_x0000_t75" style='width:94.5pt;height:26.25pt'> 4937 <v:imagedata src="gsasII-phase_files/image035.png" o:title="" chromakey="white"/> 4938 </v:shape><![endif]--><![if !vml]><img width=126 height=35 4939 src="gsasII-phase_files/image036.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span 5395 4940 style='mso-spacerun:yes'> </span>are combined depending on the symmetry and the 5396 value of n (or m) along with appropriate no <span class=SpellE>rmalization</span>5397 coefficients to give theharmonic terms <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span4941 value of n (or m) along with appropriate normalization coefficients to give the 4942 harmonic terms <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span 5398 4943 style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math"; 5399 4944 mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style: … … 5407 4952 "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; 5408 4953 top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language: 5409 EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"5410 type="#_x0000_t75" style='width:4 6pt;height:26pt'>5411 <v:imagedata src="gsasII-phase_files/image0 93.emz" o:title="" chromakey="white"/>5412 </v:shape><![endif]--><![if !vml]><img width= 46 height=265413 src="gsasII-phase_files/image0 94.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span4954 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" 4955 type="#_x0000_t75" style='width:45.75pt;height:26.25pt'> 4956 <v:imagedata src="gsasII-phase_files/image037.png" o:title="" chromakey="white"/> 4957 </v:shape><![endif]--><![if !vml]><img width=61 height=35 4958 src="gsasII-phase_files/image038.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span 5414 4959 style='mso-spacerun:yes'> </span>and <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span 5415 4960 style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math"; … … 5424 4969 "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; 5425 4970 top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language: 5426 EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"5427 type="#_x0000_t75" style='width:47 pt;height:26pt'>5428 <v:imagedata src="gsasII-phase_files/image0 95.emz" o:title="" chromakey="white"/>5429 </v:shape><![endif]--><![if !vml]><img width= 47 height=265430 src="gsasII-phase_files/image0 96.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>.<span4971 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" 4972 type="#_x0000_t75" style='width:47.25pt;height:26.25pt'> 4973 <v:imagedata src="gsasII-phase_files/image039.png" o:title="" chromakey="white"/> 4974 </v:shape><![endif]--><![if !vml]><img width=63 height=35 4975 src="gsasII-phase_files/image040.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>.<span 5431 4976 style='mso-spacerun:yes'> </span>For cubic crystal symmetry, the term <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span 5432 4977 style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math"; … … 5441 4986 "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; 5442 4987 top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language: 5443 EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"5444 type="#_x0000_t75" style='width:4 6pt;height:26pt'>5445 <v:imagedata src="gsasII-phase_files/image0 97.emz" o:title="" chromakey="white"/>5446 </v:shape><![endif]--><![if !vml]><img width= 46 height=265447 src="gsasII-phase_files/image0 94.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span4988 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" 4989 type="#_x0000_t75" style='width:45.75pt;height:26.25pt'> 4990 <v:imagedata src="gsasII-phase_files/image037.png" o:title="" chromakey="white"/> 4991 </v:shape><![endif]--><![if !vml]><img width=61 height=35 4992 src="gsasII-phase_files/image038.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span 5448 4993 style='mso-spacerun:yes'> </span>is obtained directly from the Fourier 5449 4994 expansion</p> … … 5500 5045 style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family: 5501 5046 "Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US; 5502 mso-fareast-language:EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape5047 mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape 5503 5048 id="_x0000_i1025" type="#_x0000_t75" style='width:186pt;height:54pt'> 5504 <v:imagedata src="gsasII-phase_files/image0 98.emz" o:title="" chromakey="white"/>5505 </v:shape><![endif]--><![if !vml]><img width= 186 height=545506 src="gsasII-phase_files/image0 99.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>5049 <v:imagedata src="gsasII-phase_files/image041.png" o:title="" chromakey="white"/> 5050 </v:shape><![endif]--><![if !vml]><img width=248 height=72 5051 src="gsasII-phase_files/image042.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p> 5507 5052 5508 5053 <p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt; … … 5517 5062 style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family: 5518 5063 "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; 5519 top: 3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:5520 EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"5521 type="#_x0000_t75" style='width:18 pt;height:29pt'>5522 <v:imagedata src="gsasII-phase_files/image 100.emz" o:title="" chromakey="white"/>5523 </v:shape><![endif]--><![if !vml]><img width= 18 height=295524 src="gsasII-phase_files/image 101.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,5064 top:4.0pt;mso-text-raise:-4.0pt;mso-ansi-language:EN-US;mso-fareast-language: 5065 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" 5066 type="#_x0000_t75" style='width:18.75pt;height:29.25pt'> 5067 <v:imagedata src="gsasII-phase_files/image043.png" o:title="" chromakey="white"/> 5068 </v:shape><![endif]--><![if !vml]><img width=25 height=39 5069 src="gsasII-phase_files/image044.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>, 5525 5070 as tabulated by Bunge (1982). </p> 5526 5071 … … 5538 5083 "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; 5539 5084 top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language: 5540 EN-US;mso-bidi-language: HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"5541 type="#_x0000_t75" style='width:2 2pt;height:26pt'>5542 <v:imagedata src="gsasII-phase_files/image 102.emz" o:title="" chromakey="white"/>5543 </v:shape><![endif]--><![if !vml]><img width=2 2 height=265544 src="gsasII-phase_files/image 103.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,5085 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" 5086 type="#_x0000_t75" style='width:21.75pt;height:26.25pt'> 5087 <v:imagedata src="gsasII-phase_files/image045.png" o:title="" chromakey="white"/> 5088 </v:shape><![endif]--><![if !vml]><img width=29 height=35 5089