- Timestamp:
- Mar 18, 2015 11:56:34 AM (9 years ago)
- Location:
- Tutorials/CWCombined
- Files:
-
- 15 edited
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Tutorials/CWCombined/Combined refinement.htm
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QFormat="true" Name="Subtitle"/> 235 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 236 Name="Salutation"/> 237 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 238 Name="Date"/> 239 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 240 Name="Body Text First Indent"/> 241 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 242 Name="Body Text First Indent 2"/> 243 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 244 Name="Note Heading"/> 245 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 246 Name="Body Text 2"/> 247 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 248 Name="Body Text 3"/> 249 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 250 Name="Body Text Indent 2"/> 251 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 252 Name="Body Text Indent 3"/> 253 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 254 Name="Block Text"/> 255 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 256 Name="Hyperlink"/> 257 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 258 Name="FollowedHyperlink"/> 259 <w:LsdException Locked="false" Priority="22" QFormat="true" Name="Strong"/> 260 <w:LsdException Locked="false" Priority="20" QFormat="true" Name="Emphasis"/> 261 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 262 Name="Document Map"/> 263 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 264 Name="Plain Text"/> 265 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 266 Name="E-mail Signature"/> 267 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 268 Name="HTML Top of Form"/> 269 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 270 Name="HTML Bottom of Form"/> 271 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 272 Name="Normal (Web)"/> 273 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 274 Name="HTML Acronym"/> 275 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 276 Name="HTML Address"/> 277 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 278 Name="HTML Cite"/> 279 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 280 Name="HTML Code"/> 281 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 282 Name="HTML Definition"/> 283 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 284 Name="HTML Keyboard"/> 285 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 286 Name="HTML Preformatted"/> 287 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 288 Name="HTML Sample"/> 289 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 290 Name="HTML Typewriter"/> 291 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 292 Name="HTML Variable"/> 293 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 294 Name="Normal Table"/> 295 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 296 Name="annotation subject"/> 297 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 298 Name="No List"/> 299 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 300 Name="Outline List 1"/> 301 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 302 Name="Outline List 2"/> 303 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 304 Name="Outline List 3"/> 305 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 306 Name="Table Simple 1"/> 307 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 308 Name="Table Simple 2"/> 309 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 310 Name="Table Simple 3"/> 311 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 312 Name="Table Classic 1"/> 313 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 314 Name="Table Classic 2"/> 315 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 316 Name="Table Classic 3"/> 317 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 318 Name="Table Classic 4"/> 319 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 320 Name="Table Colorful 1"/> 321 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 322 Name="Table Colorful 2"/> 323 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 324 Name="Table Colorful 3"/> 325 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 326 Name="Table Columns 1"/> 327 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 328 Name="Table Columns 2"/> 329 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 330 Name="Table Columns 3"/> 331 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 332 Name="Table Columns 4"/> 333 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 334 Name="Table Columns 5"/> 335 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 336 Name="Table Grid 1"/> 337 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 338 Name="Table Grid 2"/> 339 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 340 Name="Table Grid 3"/> 341 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 342 Name="Table Grid 4"/> 343 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 344 Name="Table Grid 5"/> 345 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 346 Name="Table Grid 6"/> 347 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 348 Name="Table Grid 7"/> 349 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 350 Name="Table Grid 8"/> 351 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 352 Name="Table List 1"/> 353 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 354 Name="Table List 2"/> 355 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 356 Name="Table List 3"/> 357 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 358 Name="Table List 4"/> 359 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 360 Name="Table List 5"/> 361 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 362 Name="Table List 6"/> 363 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 364 Name="Table List 7"/> 365 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 366 Name="Table List 8"/> 367 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 368 Name="Table 3D effects 1"/> 369 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 370 Name="Table 3D effects 2"/> 371 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 372 Name="Table 3D effects 3"/> 373 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 374 Name="Table Contemporary"/> 375 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 376 Name="Table Elegant"/> 377 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 378 Name="Table Professional"/> 379 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 380 Name="Table Subtle 1"/> 381 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 382 Name="Table Subtle 2"/> 383 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 384 Name="Table Web 1"/> 385 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 386 Name="Table Web 2"/> 387 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 388 Name="Table Web 3"/> 389 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 390 Name="Balloon Text"/> 391 <w:LsdException Locked="false" Priority="59" Name="Table Grid"/> 392 <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" 393 Name="Table Theme"/> 394 <w:LsdException Locked="false" SemiHidden="true" Name="Placeholder Text"/> 395 <w:LsdException Locked="false" Priority="1" QFormat="true" Name="No Spacing"/> 396 <w:LsdException Locked="false" Priority="60" Name="Light Shading"/> 397 <w:LsdException Locked="false" Priority="61" Name="Light List"/> 398 <w:LsdException Locked="false" Priority="62" Name="Light Grid"/> 399 <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1"/> 400 <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2"/> 401 <w:LsdException Locked="false" Priority="65" Name="Medium List 1"/> 402 <w:LsdException Locked="false" Priority="66" Name="Medium List 2"/> 403 <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1"/> 404 <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2"/> 405 <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3"/> 406 <w:LsdException Locked="false" Priority="70" Name="Dark List"/> 407 <w:LsdException Locked="false" Priority="71" Name="Colorful Shading"/> 408 <w:LsdException Locked="false" Priority="72" Name="Colorful List"/> 409 <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/> 410 <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/> 411 <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/> 412 <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/> 413 <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/> 414 <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/> 415 <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/> 416 <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/> 417 <w:LsdException Locked="false" Priority="34" QFormat="true" 418 Name="List Paragraph"/> 419 <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/> 420 <w:LsdException Locked="false" Priority="30" QFormat="true" 421 Name="Intense Quote"/> 422 <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/> 423 <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/> 424 <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/> 425 <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/> 426 <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/> 427 <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/> 428 <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/> 429 <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/> 430 <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/> 431 <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/> 432 <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/> 433 <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/> 434 <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/> 435 <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/> 436 <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/> 437 <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/> 438 <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/> 439 <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/> 440 <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/> 441 <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/> 442 <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/> 443 <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/> 444 <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/> 445 <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/> 446 <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/> 447 <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/> 448 <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/> 449 <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/> 450 <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/> 451 <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/> 452 <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/> 453 <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/> 454 <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/> 455 <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/> 456 <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/> 457 <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/> 458 <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/> 459 <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/> 460 <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/> 461 <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/> 462 <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/> 463 <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/> 464 <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/> 465 <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/> 466 <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/> 467 <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/> 468 <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/> 469 <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/> 470 <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/> 471 <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/> 472 <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/> 473 <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/> 474 <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/> 475 <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/> 476 <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/> 477 <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/> 478 <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/> 479 <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/> 480 <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/> 481 <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/> 482 <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/> 483 <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/> 484 <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/> 485 <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/> 486 <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/> 487 <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/> 488 <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/> 489 <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/> 490 <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/> 491 <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/> 492 <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/> 493 <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/> 494 <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/> 495 <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/> 496 <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/> 497 <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/> 498 <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/> 499 <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/> 500 <w:LsdException Locked="false" Priority="19" QFormat="true" 501 Name="Subtle Emphasis"/> 502 <w:LsdException Locked="false" Priority="21" QFormat="true" 503 Name="Intense Emphasis"/> 504 <w:LsdException Locked="false" Priority="31" QFormat="true" 505 Name="Subtle Reference"/> 506 <w:LsdException Locked="false" Priority="32" QFormat="true" 507 Name="Intense Reference"/> 508 <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/> 509 <w:LsdException Locked="false" Priority="37" SemiHidden="true" 510 UnhideWhenUsed="true" Name="Bibliography"/> 511 <w:LsdException Locked="false" Priority="39" SemiHidden="true" 512 UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/> 513 <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/> 514 <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/> 515 <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/> 516 <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/> 517 <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/> 518 <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/> 519 <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/> 520 <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/> 521 <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/> 522 <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/> 523 <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/> 524 <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/> 525 <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/> 526 <w:LsdException Locked="false" Priority="46" 527 Name="Grid Table 1 Light Accent 1"/> 528 <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/> 529 <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/> 530 <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/> 531 <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/> 532 <w:LsdException Locked="false" Priority="51" 533 Name="Grid Table 6 Colorful Accent 1"/> 534 <w:LsdException Locked="false" Priority="52" 535 Name="Grid Table 7 Colorful Accent 1"/> 536 <w:LsdException Locked="false" Priority="46" 537 Name="Grid Table 1 Light Accent 2"/> 538 <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/> 539 <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/> 540 <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/> 541 <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/> 542 <w:LsdException Locked="false" Priority="51" 543 Name="Grid Table 6 Colorful Accent 2"/> 544 <w:LsdException Locked="false" Priority="52" 545 Name="Grid Table 7 Colorful Accent 2"/> 546 <w:LsdException Locked="false" Priority="46" 547 Name="Grid Table 1 Light Accent 3"/> 548 <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/> 549 <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/> 550 <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/> 551 <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/> 552 <w:LsdException Locked="false" Priority="51" 553 Name="Grid Table 6 Colorful Accent 3"/> 554 <w:LsdException Locked="false" Priority="52" 555 Name="Grid Table 7 Colorful Accent 3"/> 556 <w:LsdException Locked="false" Priority="46" 557 Name="Grid Table 1 Light Accent 4"/> 558 <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/> 559 <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/> 560 <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/> 561 <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/> 562 <w:LsdException Locked="false" Priority="51" 563 Name="Grid Table 6 Colorful Accent 4"/> 564 <w:LsdException Locked="false" Priority="52" 565 Name="Grid Table 7 Colorful Accent 4"/> 566 <w:LsdException Locked="false" Priority="46" 567 Name="Grid Table 1 Light Accent 5"/> 568 <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/> 569 <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/> 570 <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/> 571 <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/> 572 <w:LsdException Locked="false" Priority="51" 573 Name="Grid Table 6 Colorful Accent 5"/> 574 <w:LsdException Locked="false" Priority="52" 575 Name="Grid Table 7 Colorful Accent 5"/> 576 <w:LsdException Locked="false" Priority="46" 577 Name="Grid Table 1 Light Accent 6"/> 578 <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/> 579 <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/> 580 <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/> 581 <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/> 582 <w:LsdException Locked="false" Priority="51" 583 Name="Grid Table 6 Colorful Accent 6"/> 584 <w:LsdException Locked="false" Priority="52" 585 Name="Grid Table 7 Colorful Accent 6"/> 586 <w:LsdException Locked="false" Priority="46" 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mso-table-condition:odd-column; 1506 mso-style-noshow:yes; 1195 1507 mso-style-priority:63; 1196 mso-style-unhide:no;1197 1508 mso-tstyle-shading:#FDE4D0; 1198 1509 mso-tstyle-shading-themecolor:accent6; … … 1201 1512 {mso-style-name:"Medium Shading 1 - Accent 6"; 1202 1513 mso-table-condition:odd-row; 1514 mso-style-noshow:yes; 1203 1515 mso-style-priority:63; 1204 mso-style-unhide:no;1205 1516 mso-tstyle-shading:#FDE4D0; 1206 1517 mso-tstyle-shading-themecolor:accent6; … … 1211 1522 {mso-style-name:"Medium Shading 1 - Accent 6"; 1212 1523 mso-table-condition:even-row; 1524 mso-style-noshow:yes; 1213 1525 mso-style-priority:63; 1214 mso-style-unhide:no;1215 1526 mso-tstyle-border-insideh:cell-none; 1216 1527 mso-tstyle-border-insidev:cell-none;} … … 1232 1543 <p class=MsoNormal>In this training exercise you will refine the structure of 1233 1544 lead <span class=SpellE>sulphate</span> using both constant wavelength X-ray 1234 and neutron data. The problem here is that the two experiments were done at different 1235 temperatures (X-ray at room temperature & neutron at low temperature) so 1236 the patterns dont correspond to the same lattice parameters. The structure is 1237 orthorhombic with five different atomic sites. The exercise will finish with 1238 the generation of the two Fourier maps and you can then see the effects the 1239 different neutron scattering lengths and x-ray scattering factors have on the 1240 maps. The neutron data was taken on the D1a powder diffractometer at the ILL, 1241 Grenoble, France using 1.909Å wavelength neutrons, while the x-ray data was 1242 taken on a standard laboratory Bragg-Brentano diffractometer with Cu K<span 1243 style='font-family:Symbol'>a</span> radiation.</p> 1244 1245 <p class=MsoNormal>We recommend that you do the two exercises <strong><a 1246 href="Laboratory%20X.htm"><span style='font-weight:normal'>Lab X-ray powder 1247 pattern Rietveld refinement</span></a> </strong><strong><span style='font-weight: 1248 normal;mso-bidi-font-weight:bold'>and</span> <a 1249 href="Neutron%20CW%20Powder%20Data.htm"><span style='font-weight:normal'>CW 1250 Neutron powder pattern Rietveld refinement with constraints</span></a> </strong><strong><span 1251 style='font-weight:normal;mso-bidi-font-weight:bold'>first</span>.</strong></p> 1252 1253 <p class=MsoNormal>If you have not done so already, <a 1254 href="Starting%20GSAS.htm">start GSAS-II</a>.</p> 1545 and neutron data. The problem here is that the two experiments were done at 1546 different temperatures (X-ray at room temperature & neutron at low 1547 temperature) so the patterns dont correspond to the same lattice parameters. 1548 The structure is orthorhombic with five different atomic sites. The exercise 1549 will finish with the generation of the two Fourier maps and you can then see 1550 the effects the different neutron scattering lengths and x-ray scattering 1551 factors have on the maps. The neutron data was taken on the D1a powder 1552 diffractometer at the ILL, Grenoble, France using 1.909Å wavelength neutrons, while 1553 the x-ray data was taken on a standard laboratory Bragg-Brentano diffractometer 1554 with Cu K<span style='font-family:Symbol'>a</span> radiation.</p> 1555 1556 <p class=MsoNormal>We recommend that you do the two exercises <strong><span 1557 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1558 mso-hansi-theme-font:minor-latin;mso-bidi-font-weight:normal'>Laboratory X-ray 1559 Powder Data</span></strong><strong><span style='font-weight:normal'> </span></strong><strong><span 1560 style='font-weight:normal;mso-bidi-font-weight:bold'>and</span> </strong><strong><span 1561 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1562 mso-hansi-theme-font:minor-latin;mso-bidi-font-weight:normal'>Neutron CW Powder 1563 Data</span></strong><strong><span style='font-weight:normal'> Rietveld 1564 refinements</span>.</strong></p> 1565 1566 <p class=MsoNormal>If you have not done so already, start GSAS-II.</p> 1255 1567 1256 1568 <h2>Step 1: Read in the data files</h2> … … 1259 1571 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 1260 1572 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use 1261 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1262 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1263 minor-latin'>Import/Powder Data/from GSAS file</span></b> menu item to read the 1264 first data file into GSAS-II. This read option is set to read any of the powder 1265 data formats (except neutron TOF time map files) defined for GSAS (angles in <span 1266 class=SpellE>centidegrees</span>). Other submenu items will read the <span 1267 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: 1268 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1269 minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span> format or 1270 the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 1271 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1272 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> 1273 format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span 1573 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1574 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1575 Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder 1576 data file</span></b> menu item to read the first data file into GSAS-II. This 1577 read option is set to read any of the powder data formats defined for GSAS 1578 (angles in <span class=SpellE>centidegrees</span>). Other submenu items will 1579 read the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 1580 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1581 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1582 minor-latin'>cif</span></b></span> format or the <span class=SpellE><b 1583 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1584 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1585 Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles 1586 in degrees) used by <span class=SpellE>Topas</span>, etc.<span 1274 1587 style='mso-spacerun:yes'> </span>Change the file directory to <b 1275 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1276 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1277 minor-latin'>Exercises/PbSO4</span></b><span style='font-family:"Calibri","sans-serif"; 1278 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1588 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1589 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1590 Calibri;mso-bidi-theme-font:minor-latin'>exercises/<span class=SpellE>CWCombined</span></span></b><span 1591 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1592 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1279 1593 minor-latin'> to find the file; you will need to change the file type to <b 1280 1594 style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired … … 1284 1598 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 1285 1599 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select 1286 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1287 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1288 minor-latin'>PBSO4.CWN</span></b><span style='font-family:"Calibri","sans-serif"; 1289 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1600 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1601 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1602 Calibri;mso-bidi-theme-font:minor-latin'>PBSO4.CWN</span></b><span 1603 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1604 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1290 1605 minor-latin'> data</span> file in the file dialog and press <b 1291 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1292 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1293 minor-latin'>Open</span></b>. There will be a Dialog box asking <span 1294 class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family: 1295 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1296 minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b 1297 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1298 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1606 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1607 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1608 Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a 1609 Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span 1610 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1611 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1612 minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span 1613 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1614 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1299 1615 minor-latin'> this the file you want?</span></b> Press <span class=GramE><b 1300 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1301 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1302 minor-latin'>Yes</span></b></span> button to proceed.</p> 1616 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1617 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1618 Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to 1619 proceed.</p> 1303 1620 1304 1621 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span 1305 1622 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 1306 1623 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select 1307 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1308 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1309 minor-latin'>inst_d1a.prm</span></b> instrument parameter file in the second 1310 dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family: 1311 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1312 minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. The plot will 1313 show the neutron powder data.</p> 1624 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1625 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1626 Calibri;mso-bidi-theme-font:minor-latin'>inst_d1a.prm</span></b> instrument 1627 parameter file in the second dialog and press <b style='mso-bidi-font-weight: 1628 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1629 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1630 mso-bidi-theme-font:minor-latin'>Open</span></b>. The plot will show the 1631 neutron powder data.</p> 1314 1632 1315 1633 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span 1316 1634 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 1317 1635 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Again 1318 use <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1319 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1320 minor-latin'>Data/Read powder data</span></b> menu item to read the second data 1321 file into GSAS-II<span class=GramE>; <span style='font-family:"Calibri","sans-serif"; 1322 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1323 minor-latin'>;</span></span><span style='font-family:"Calibri","sans-serif"; 1324 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1325 minor-latin'> you will need to change the file type to <b style='mso-bidi-font-weight: 1636 use <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1637 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1638 Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder 1639 data file</span></b> menu item to read the second data file into GSAS-II; <span 1640 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1641 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1642 minor-latin'>; you will need to change the file type to <b style='mso-bidi-font-weight: 1326 1643 normal'>All files (*.*)</b> to find the desired file.</span></p> 1327 1644 … … 1329 1646 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 1330 1647 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select 1331 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1332 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1333 minor-latin'>PBSO4.XRA</span></b><span style='font-family:"Calibri","sans-serif"; 1334 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1648 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1649 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1650 Calibri;mso-bidi-theme-font:minor-latin'>PBSO4.XRA</span></b><span 1651 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1652 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1335 1653 minor-latin'> data</span> file in the file dialog and press <b 1336 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1337 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1338 minor-latin'>Open</span></b>. There will be a Dialog box asking <span 1339 class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family: 1340 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1341 minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b 1342 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1343 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1654 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1655 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1656 Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a 1657 Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span 1658 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1659 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1660 minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span 1661 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1662 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1344 1663 minor-latin'> this the file you want?</span></b> Press <span class=GramE><b 1345 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1346 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1347 minor-latin'>Yes</span></b></span> button to proceed.</p> 1664 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1665 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1666 Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to 1667 proceed.</p> 1348 1668 1349 1669 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span 1350 1670 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span 1351 1671 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select 1352 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1353 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1354 minor-latin'>INST_XRY.PRM</span></b> instrument parameter file in the second 1355 dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family: 1356 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1357 minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. The plot will 1358 show both data sets; the x-ray one as green <b style='mso-bidi-font-weight: 1359 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1360 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>+</span></b> 1361 marks and the neutron one as a blue curve.</p> 1672 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1673 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1674 Calibri;mso-bidi-theme-font:minor-latin'>INST_XRY.PRM</span></b> instrument 1675 parameter file in the second dialog and press <b style='mso-bidi-font-weight: 1676 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1677 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1678 mso-bidi-theme-font:minor-latin'>Open</span></b>. On the plot press the m key; 1679 the plot will show both data sets; the x-ray one as green <b style='mso-bidi-font-weight: 1680 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1681 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1682 mso-bidi-theme-font:minor-latin'>+</span></b> marks and the neutron one as a 1683 blue curve.</p> 1362 1684 1363 1685 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype … … 1381 1703 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/> 1382 1704 <o:lock v:ext="edit" aspectratio="t"/> 1383 </v:shapetype><v:shape id="Picture_x0020_ 2" o:spid="_x0000_i1039" type="#_x0000_t75"1705 </v:shapetype><v:shape id="Picture_x0020_14" o:spid="_x0000_i1037" type="#_x0000_t75" 1384 1706 style='width:525pt;height:450pt;visibility:visible;mso-wrap-style:square'> 1385 1707 <v:imagedata src="Combined%20refinement_files/image001.png" o:title=""/> 1386 </v:shape><![endif]--><![if !vml]><img border=0width=700 height=6001387 src="Combined%20refinement_files/image001.png" v:shapes="Picture_x0020_ 2"><![endif]></span></p>1708 </v:shape><![endif]--><![if !vml]><img width=700 height=600 1709 src="Combined%20refinement_files/image001.png" v:shapes="Picture_x0020_14"><![endif]></span></p> 1388 1710 1389 1711 <p class=MsoNormal>If you set the focus on the plot (press a mouse button with 1390 1712 the cursor in the plot frame) and then press <b style='mso-bidi-font-weight: 1391 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1392 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>q</span></b>, 1393 the plot will be redrawn with q(=2<span style='font-family:Symbol'>p</span>/d) 1394 as the x-axis putting both data sets on the same scale for easier comparison.</p> 1713 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1714 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1715 mso-bidi-theme-font:minor-latin'>q</span></b>, the plot will be redrawn with 1716 q(=2<span style='font-family:Symbol'>p</span>/d) as the x-axis putting both 1717 data sets on the same scale for easier comparison.</p> 1395 1718 1396 1719 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1397 id="Picture_x0020_1 " o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt;1720 id="Picture_x0020_15" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt; 1398 1721 height:450pt;visibility:visible;mso-wrap-style:square'> 1399 1722 <v:imagedata src="Combined%20refinement_files/image002.png" o:title=""/> 1400 </v:shape><![endif]--><![if !vml]><img border=0width=700 height=6001401 src="Combined%20refinement_files/image002.png" v:shapes="Picture_x0020_1 "><![endif]></span></p>1402 1403 <p class=MsoNormal> Now two sets of vertical dashed lines show the limits for1404 each one. The <b style='mso-bidi-font-weight:normal'><span style='font-family: 1405 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:1406 minor-latin ;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> now1407 has two sets of <b style='mso-bidi-font-weight:normal'><span style='font-family: 1408 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:1409 minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b> entries; they can 1410 bedistinguished by their different data set names. Ive expanded the window so1723 </v:shape><![endif]--><![if !vml]><img width=700 height=600 1724 src="Combined%20refinement_files/image002.png" v:shapes="Picture_x0020_15"><![endif]></span></p> 1725 1726 <p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span 1727 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1728 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1729 minor-latin'>GSAS-II data tree</span></b> now has two sets of <b 1730 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1731 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1732 Calibri;mso-bidi-theme-font:minor-latin'>PWDR</span></b> entries; they can be 1733 distinguished by their different data set names. Ive expanded the window so 1411 1734 the entire data tree is shown here.</p> 1412 1735 1413 1736 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1414 id="Picture_x0020_ 3" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:288.75pt;1415 height:4 15.5pt;visibility:visible;mso-wrap-style:square'>1737 id="Picture_x0020_16" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:300pt; 1738 height:434.25pt;visibility:visible;mso-wrap-style:square'> 1416 1739 <v:imagedata src="Combined%20refinement_files/image003.png" o:title=""/> 1417 </v:shape><![endif]--><![if !vml]><img border=0 width=385 height=5541418 src="Combined%20refinement_files/image003.png" v:shapes="Picture_x0020_ 3"><![endif]></span></p>1419 1420 <h2> <span class=GramE>Step 2.</span>Enter the phase information for PbSO<sub>4</sub></h2>1740 </v:shape><![endif]--><![if !vml]><img width=400 height=579 1741 src="Combined%20refinement_files/image003.png" v:shapes="Picture_x0020_16"><![endif]></span></p> 1742 1743 <h2>Step 2. Enter the phase information for PbSO<sub>4</sub></h2> 1421 1744 1422 1745 <p class=MsoNormal>Lead <span class=SpellE>sulphate</span> has the same 1423 1746 structure as BaSO<sub>4</sub>; we will start with the crystallographic 1424 information given in <span class=SpellE>Wycoff</span> (Crystal Structures <span 1425 class=SpellE>Vol</span> 3, p 46). The space group is <b style='mso-bidi-font-weight: 1426 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1427 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P 1428 n m a</span></b> (dont forget the spaces between the axial fields) with a = <b 1429 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1430 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1431 minor-latin'>8.480</span></b>, b = <b style='mso-bidi-font-weight:normal'><span 1432 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1433 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>5.398</span></b> 1434 and c = <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1435 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1436 minor-latin'>6.958</span></b>. The coordinates given by <span class=SpellE>Wycoff</span> 1437 are</p> 1747 information given in <span class=SpellE>Wycoff</span> (Crystal Structures Vol 1748 3, p 46). The space group is <b style='mso-bidi-font-weight:normal'><span 1749 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1750 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1751 minor-latin'>P n m a</span></b> (dont forget the spaces between the axial 1752 fields) with a = <b style='mso-bidi-font-weight:normal'><span style='font-family: 1753 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1754 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>8.480</span></b>, 1755 b = <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1756 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1757 Calibri;mso-bidi-theme-font:minor-latin'>5.398</span></b> and c = <b 1758 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1759 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1760 Calibri;mso-bidi-theme-font:minor-latin'>6.958</span></b>. The coordinates 1761 given by <span class=SpellE>Wycoff</span> are</p> 1438 1762 1439 1763 <table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0 … … 1589 1913 1590 1914 <p class=MsoNormal>Begin by selecting <b style='mso-bidi-font-weight:normal'><span 1591 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1592 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data/Add 1593 phase</span></b> in the <b style='mso-bidi-font-weight:normal'><span 1594 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1595 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data 1596 tree</span></b> menu, use <b style='mso-bidi-font-weight:normal'><span 1597 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1598 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PbSO4</span></b> 1599 for the phase name and then fill in the space group and lattice parameters in 1600 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1601 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1602 minor-latin'>General</span></b> tab of the <b style='mso-bidi-font-weight:normal'><span 1603 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1604 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data 1605 for PbSO4</span></b> window. When done, you should have</p> 1915 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1916 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1917 minor-latin'>Data/Add phase</span></b> in the <b style='mso-bidi-font-weight: 1918 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1919 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1920 mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> menu, use <b 1921 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1922 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1923 Calibri;mso-bidi-theme-font:minor-latin'>PbSO4</span></b> for the phase name 1924 and then fill in the space group and lattice parameters in the <b 1925 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1926 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1927 Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab of the <b 1928 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1929 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1930 Calibri;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b> 1931 window. When done, you should have</p> 1606 1932 1607 1933 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1608 id="Picture_x0020_ 4" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:486pt;1609 height: 214.5pt;visibility:visible;mso-wrap-style:square'>1934 id="Picture_x0020_17" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:487.5pt; 1935 height:375pt;visibility:visible;mso-wrap-style:square'> 1610 1936 <v:imagedata src="Combined%20refinement_files/image004.png" o:title=""/> 1611 </v:shape><![endif]--><![if !vml]><img border=0 width=648 height=2861612 src="Combined%20refinement_files/image004.png" v:shapes="Picture_x0020_ 4"><![endif]></span></p>1937 </v:shape><![endif]--><![if !vml]><img width=650 height=500 1938 src="Combined%20refinement_files/image004.png" v:shapes="Picture_x0020_17"><![endif]></span></p> 1613 1939 1614 1940 <p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span 1615 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1616 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> 1617 tab, select <b style='mso-bidi-font-weight:normal'><span style='font-family: 1618 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1619 minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Append</span></b> atom 5 1620 times to fill in sufficient blank atoms for this structure. Then fill in the 1621 atom <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1622 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1623 minor-latin'>Type</span></b> and <b style='mso-bidi-font-weight:normal'><span 1624 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1625 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xyz</span></b> 1626 positions. When done, you should have</p> 1941 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1942 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1943 minor-latin'>Atoms</span></b> tab, select <b style='mso-bidi-font-weight:normal'><span 1944 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1945 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1946 minor-latin'>Edit/Append</span></b> atom 5 times to fill in sufficient blank 1947 atoms for this structure. Then fill in the atom <b style='mso-bidi-font-weight: 1948 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1949 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1950 mso-bidi-theme-font:minor-latin'>Type</span></b> and <b style='mso-bidi-font-weight: 1951 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1952 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1953 mso-bidi-theme-font:minor-latin'>xyz</span></b> positions. When done, you 1954 should have</p> 1627 1955 1628 1956 <p class=MsoNormal><span style='mso-spacerun:yes'> </span><span 1629 style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_ 5"1630 o:spid="_x0000_i103 5" type="#_x0000_t75" style='width:525pt;height:225pt;1957 style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_18" 1958 o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;height:225pt; 1631 1959 visibility:visible;mso-wrap-style:square'> 1632 1960 <v:imagedata src="Combined%20refinement_files/image005.png" o:title=""/> 1633 </v:shape><![endif]--><![if !vml]><img border=0width=700 height=3001634 src="Combined%20refinement_files/image005.png" v:shapes="Picture_x0020_ 5"><![endif]></span></p>1635 1636 <h2> <span class=GramE>Step 3.</span>Add data to the phase</h2>1961 </v:shape><![endif]--><![if !vml]><img width=700 height=300 1962 src="Combined%20refinement_files/image005.png" v:shapes="Picture_x0020_18"><![endif]></span></p> 1963 1964 <h2>Step 3. Add data to the phase</h2> 1637 1965 1638 1966 <p class=MsoNormal>Next you have to select the powder patterns to be used for 1639 1967 the PbSO<sub>4</sub> phase. To start select the <b style='mso-bidi-font-weight: 1640 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1641 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b> 1642 tab of the <b style='mso-bidi-font-weight:normal'><span style='font-family: 1643 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1644 minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b> 1968 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1969 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1970 mso-bidi-theme-font:minor-latin'>Data</span></b> tab of the <b 1971 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1972 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1973 Calibri;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b> 1645 1974 window. Then select the <b style='mso-bidi-font-weight:normal'><span 1646 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1647 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Add 1648 powder data</span></b> menu item; select <b style='mso-bidi-font-weight:normal'><span 1649 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1650 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>All PWDR</span></b> 1651 to include both patterns and press <b style='mso-bidi-font-weight:normal'><span 1652 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1653 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>. 1654 The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1655 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1975 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1976 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1977 minor-latin'>Edit/Add powder histograms</span></b> menu item; select <b 1978 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1979 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1980 Calibri;mso-bidi-theme-font:minor-latin'>All PWDR</span></b> to include both 1981 patterns and press <b style='mso-bidi-font-weight:normal'><span 1982 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1983 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1984 minor-latin'>OK</span></b>. The <b style='mso-bidi-font-weight:normal'><span 1985 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1986 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1656 1987 minor-latin'>Phase data for PBSO4</span></b> window will list both patterns </p> 1657 1988 1658 1989 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1659 id="Picture_x0020_ 6" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:282.75pt;1660 height: 202.5pt;visibility:visible;mso-wrap-style:square'>1990 id="Picture_x0020_19" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:359.25pt; 1991 height:375pt;visibility:visible;mso-wrap-style:square'> 1661 1992 <v:imagedata src="Combined%20refinement_files/image006.png" o:title=""/> 1662 </v:shape><![endif]--><![if !vml]><img border=0 width=377 height=2701663 src="Combined%20refinement_files/image006.png" v:shapes="Picture_x0020_ 6"><![endif]></span></p>1664 1665 <h2> <span class=GramE>Step 4.</span>1<sup>st</sup> Rietveld refinement</h2>1993 </v:shape><![endif]--><![if !vml]><img width=479 height=500 1994 src="Combined%20refinement_files/image006.png" v:shapes="Picture_x0020_19"><![endif]></span></p> 1995 1996 <h2>Step 4. 1<sup>st</sup> Rietveld refinement</h2> 1666 1997 1667 1998 <p class=MsoNormal>Now do a preliminary Rietveld refinement; GSAS-II will first 1668 ask for a project file name. We assume NXPbSO4.gpx is used (dont put in the 1669 extension). The refinement will finish with Rwp~26% for the neutron data and 1670 Rwp~39% for the X-ray pattern. Now look closely at the fit. The plot should be 1671 in q and with just one pattern selected (use <b style='mso-bidi-font-weight: 1672 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1673 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>q</span></b> 1674 <span class=GramE>and <b style='mso-bidi-font-weight:normal'><span 1675 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1676 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>s</span></b></span> 1677 options on the plot to get there). Although the fit is poor, the calculated 1678 peaks appear to be close to the right positions in the x-ray pattern</p> 1999 ask for a project file name. We assume <b style='mso-bidi-font-weight:normal'><span 2000 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2001 mso-hansi-theme-font:minor-latin'>NXPbSO4</span></b>.gpx is used (dont put in 2002 the extension). The refinement will finish with Rwp~26% for the neutron data 2003 and Rwp~41% for the X-ray pattern. Now look closely at the fit. The plot should 2004 be in q and with just one pattern selected (use <b style='mso-bidi-font-weight: 2005 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2006 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 2007 mso-bidi-theme-font:minor-latin'>q</span></b> and <b style='mso-bidi-font-weight: 2008 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2009 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 2010 mso-bidi-theme-font:minor-latin'>m</span></b> options on the plot to get 2011 there). Although the fit is poor, the calculated peaks appear to be close to 2012 the right positions in the x-ray pattern</p> 1679 2013 1680 2014 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1681 id="Picture_x0020_ 9" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;2015 id="Picture_x0020_20" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt; 1682 2016 height:450pt;visibility:visible;mso-wrap-style:square'> 1683 2017 <v:imagedata src="Combined%20refinement_files/image007.png" o:title=""/> 1684 </v:shape><![endif]--><![if !vml]><img border=0width=700 height=6001685 src="Combined%20refinement_files/image007.png" v:shapes="Picture_x0020_ 9"><![endif]></span></p>1686 1687 <p class=MsoNormal><span class=GramE>but</span> are shifted to lower q in the 1688 neutronpattern.</p>2018 </v:shape><![endif]--><![if !vml]><img width=700 height=600 2019 src="Combined%20refinement_files/image007.png" v:shapes="Picture_x0020_20"><![endif]></span></p> 2020 2021 <p class=MsoNormal><span class=GramE>but</span> are shifted to lower q in the neutron 2022 pattern.</p> 1689 2023 1690 2024 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1691 id="Picture_x0020_ 8" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;2025 id="Picture_x0020_21" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt; 1692 2026 height:450pt;visibility:visible;mso-wrap-style:square'> 1693 2027 <v:imagedata src="Combined%20refinement_files/image008.png" o:title=""/> 1694 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 1695 src="Combined%20refinement_files/image008.png" v:shapes="Picture_x0020_8"><![endif]></span></p> 1696 1697 <p class=MsoNormal>This is the result of thermal expansion of PbSO4 and the 1698 lower temperature used for the neutron data collection.</p> 1699 1700 <h2><span class=GramE>Step 5.</span> Select some parameters and 2<sup>nd</sup> 1701 Rietveld refinement</h2> 2028 </v:shape><![endif]--><![if !vml]><img width=700 height=600 2029 src="Combined%20refinement_files/image008.png" v:shapes="Picture_x0020_21"><![endif]></span></p> 2030 2031 <p class=MsoNormal>This is the result of thermal expansion of PbSO<sub>4</sub> 2032 and the lower temperature used for the neutron data collection.</p> 2033 2034 <h2>Step 5. Select some parameters and 2<sup>nd</sup> Rietveld refinement</h2> 1702 2035 1703 2036 <p class=MsoNormal>To improve the refinement you should first select the <b 1704 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1705 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1706 minor-latin'>Refine unit cell</span></b> in the <b style='mso-bidi-font-weight: 1707 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1708 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> 1709 tab of the <b style='mso-bidi-font-weight:normal'><span style='font-family: 1710 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1711 minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b> 1712 window and then select <b style='mso-bidi-font-weight:normal'><span 1713 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1714 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> 1715 in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1716 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1717 minor-latin'>GSAS-II data tree</span></b> window. The neutron <span 1718 class=SpellE>Rwp</span> will improve (~25%) but the x-ray <span class=SpellE>Rwp</span> 1719 will be a bit worse (~41%) as the least squares seeks a global minimum.</p> 1720 1721 <h2><span class=GramE>Step 6.</span> Allow for thermal expansion and 3<sup>rd</sup> 1722 Rietveld refinement</h2> 2037 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2038 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2039 Calibri;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> in the <b 2040 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2041 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2042 Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab of the <b 2043 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2044 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2045 Calibri;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b> window 2046 and then select <b style='mso-bidi-font-weight:normal'><span style='font-family: 2047 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 2048 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> 2049 in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2050 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2051 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window. 2052 The neutron <span class=SpellE>Rwp</span> will improve (~25%) but the x-ray <span 2053 class=SpellE>Rwp</span> will be a bit worse (~43%) as the least squares seeks a 2054 global minimum.</p> 2055 2056 <h2>Step 6. Allow for thermal expansion and 3<sup>rd</sup> Rietveld refinement</h2> 1723 2057 1724 2058 <p class=MsoNormal>In GSAS-II there are explicit parameters for thermal 1725 2059 strain; find them in the <b style='mso-bidi-font-weight:normal'><span 1726 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1727 mso-hansi-theme-font:minor-latin;mso-bidi- theme-font:minor-latin'>Data</span></b>1728 tab in the <b style='mso-bidi-font-weight:normal'><span style='font-family: 1729 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1730 m inor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>1731 window. Check the <b style='mso-bidi-font-weight:normal'><span 1732 style=' font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;1733 mso- hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show</span></b>1734 button for the neutron data. Ive expanded the window slightly to see 1735 everything</p>2060 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2061 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2062 minor-latin'>Data</span></b> tab in the <b style='mso-bidi-font-weight:normal'><span 2063 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2064 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2065 minor-latin'>Phase data for PbSO4</span></b> window. Select the <b 2066 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2067 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR 2068 PBSO4.CWN</span></b> entry for the neutron data. Ive expanded the window 2069 slightly to see everything</p> 1736 2070 1737 2071 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1738 id=" _x0000_i1031" type="#_x0000_t75" style='width:359.25pt;height:372pt;1739 visibility:visible;mso-wrap-style:square'>2072 id="Picture_x0020_22" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:359.25pt; 2073 height:375pt;visibility:visible;mso-wrap-style:square'> 1740 2074 <v:imagedata src="Combined%20refinement_files/image009.png" o:title=""/> 1741 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=4961742 src="Combined%20refinement_files/image009.png" v:shapes=" _x0000_i1031"><![endif]></span></p>2075 </v:shape><![endif]--><![if !vml]><img width=479 height=500 2076 src="Combined%20refinement_files/image009.png" v:shapes="Picture_x0020_22"><![endif]></span></p> 1743 2077 1744 2078 <p class=MsoNormal>Select the three parameters (<b style='mso-bidi-font-weight: 1745 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1746 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D11</span></b>, 1747 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1748 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1749 minor-latin'>D22</span></b> and <b style='mso-bidi-font-weight:normal'><span 1750 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1751 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D33</span></b>) 1752 under <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1753 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1754 minor-latin'>Hydrostatic/Elastic strain</span></b> for refinement and do 1755 another Rietveld refinement. There is immediate improvement for both data sets; 1756 the neutron Rwp~11% and the x-ray Rwp~31%. Moreover, the peaks are in the right 1757 places for both data sets, although the shapes arent right. We will deal with 1758 them next.</p> 1759 1760 <h2><span class=GramE>Step 7.</span> Crystallite size and <span class=SpellE>mustrain</span> 1761 selection and 4<sup>th</sup> Rietveld refinement</h2> 2079 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2080 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 2081 mso-bidi-theme-font:minor-latin'>D11</span></b>, <b style='mso-bidi-font-weight: 2082 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2083 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 2084 mso-bidi-theme-font:minor-latin'>D22</span></b> and <b style='mso-bidi-font-weight: 2085 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2086 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 2087 mso-bidi-theme-font:minor-latin'>D33</span></b>) under <b style='mso-bidi-font-weight: 2088 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2089 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 2090 mso-bidi-theme-font:minor-latin'>Hydrostatic/Elastic strain</span></b> for 2091 refinement and do another Rietveld refinement. There is immediate improvement 2092 for both data sets; the neutron Rwp~11% and the x-ray Rwp~31%. Moreover, the 2093 peaks are in the right places for both data sets, although the shapes arent 2094 right. We will deal with them next.</p> 2095 2096 <h2>Step 7. Crystallite size and <span class=SpellE>mustrain</span> selection 2097 and 4<sup>th</sup> Rietveld refinement</h2> 1762 2098 1763 2099 <p class=MsoNormal>The peak shapes are affected by sample broadening; the 1764 2100 relevant parameters are found in the <b style='mso-bidi-font-weight:normal'><span 1765 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1766 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b> 1767 tab of <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1768 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2101 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2102 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2103 minor-latin'>Data</span></b> tab of <b style='mso-bidi-font-weight:normal'><span 2104 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2105 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1769 2106 minor-latin'>Phase data for PbSO4</span></b> window. There is a set for each 1770 2107 powder pattern. However, the neutron data is of much lower resolution than the 1771 2108 x-ray data and is thus less sensitive to sample broadening effects. Select <span 1772 2109 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: 1773 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1774 minor-latin;mso-bidi-theme-font:minor-latin'>Cryst</span></b></span><b 1775 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1776 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1777 minor-latin'>. <span class=GramE>size(</span></span></b><b style='mso-bidi-font-weight: 1778 normal'><span style='font-family:Symbol;mso-bidi-font-family:Calibri; 1779 mso-bidi-theme-font:minor-latin'>m</span></b><b style='mso-bidi-font-weight: 1780 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1781 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>m)</span></b> 1782 and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 1783 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1784 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>microstrain</span></b></span> 1785 only for the x-ray data (2 parameters) and then do another Rietveld refinement. 1786 The x-ray fit is significantly improved (Rwp~17%) while the neutron fit is 2110 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 2111 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Cryst</span></b></span><b 2112 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2113 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2114 Calibri;mso-bidi-theme-font:minor-latin'>. <span class=GramE>size(</span></span></b><b 2115 style='mso-bidi-font-weight:normal'><span style='font-family:Symbol;mso-bidi-font-family: 2116 Calibri;mso-bidi-theme-font:minor-latin'>m</span></b><b style='mso-bidi-font-weight: 2117 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2118 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 2119 mso-bidi-theme-font:minor-latin'>m)</span></b> and <span class=SpellE><b 2120 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2121 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2122 Calibri;mso-bidi-theme-font:minor-latin'>microstrain</span></b></span> only for 2123 the x-ray data (2 parameters) and then do another Rietveld refinement. The 2124 x-ray fit is significantly improved (Rwp~24%) while the neutron fit is 1787 2125 unchanged (Rwp~11%). Examine the two plots in detail; the neutron plot shows 1788 2126 mostly differences in peak intensity and the x-ray data shows differences in 1789 2127 peak positions.</p> 1790 2128 1791 <h2> <span class=GramE>Step 8.</span> Structure and x-ray sample displacement1792 and 5<sup>th</sup> Rietveldrefinement</h2>2129 <h2>Step 8. Structure and x-ray sample displacement and 5<sup>th</sup> Rietveld 2130 refinement</h2> 1793 2131 1794 2132 <p class=MsoNormal>The peak intensity differences in the neutron case are more 1795 2133 apparent than in the x-ray case because all atoms contribute about equally to 1796 the neutron scattering, while the <span class=SpellE>Pb</span> atom dominates 1797 thex-ray pattern. On the other hand, the sample position in a Bragg-Brentano2134 the neutron scattering, while the <span class=SpellE>Pb</span> atom dominates the 2135 x-ray pattern. On the other hand, the sample position in a Bragg-Brentano 1798 2136 diffractometer is almost never properly located tangent to the focusing circle. 1799 2137 So well refine these things next.</p> … … 1802 2140 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 1803 2141 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select 1804 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1805 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1806 minor-latin'>PWDR PBSO4.XRA: BANK1</span></b> item in the <b style='mso-bidi-font-weight: 1807 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1808 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II 1809 data tree</span></b> and select <b style='mso-bidi-font-weight:normal'><span 1810 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1811 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample 1812 Parameters</span></b>. Check <b style='mso-bidi-font-weight:normal'><span 1813 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1814 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample 1815 displacement</span></b> for refinement.</p> 2142 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2143 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2144 Calibri;mso-bidi-theme-font:minor-latin'>PWDR PBSO4.XRA: BANK1</span></b> item 2145 in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2146 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2147 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and 2148 select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2149 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2150 Calibri;mso-bidi-theme-font:minor-latin'>Sample Parameters</span></b>. Check <b 2151 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2152 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2153 Calibri;mso-bidi-theme-font:minor-latin'>Sample displacement</span></b> for 2154 refinement and make sure <b style='mso-bidi-font-weight:normal'><span 2155 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2156 mso-hansi-theme-font:minor-latin'>Bragg-Brentano</span></b> is the <b 2157 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2158 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Diffractometer 2159 type</span></b>.</p> 1816 2160 1817 2161 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span 1818 2162 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 1819 2163 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select 1820 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1821 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1822 minor-latin'>Phases/PbSO4</span></b> in the <b style='mso-bidi-font-weight: 1823 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1824 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II 1825 data tree</span></b> and select the <b style='mso-bidi-font-weight:normal'><span 1826 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1827 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> 2164 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2165 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2166 Calibri;mso-bidi-theme-font:minor-latin'>Phases/PbSO4</span></b> in the <b 2167 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2168 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2169 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and 2170 select the <b style='mso-bidi-font-weight:normal'><span style='font-family: 2171 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 2172 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> 1828 2173 tab. Double click the <b style='mso-bidi-font-weight:normal'><span 1829 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1830 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b> 1831 column heading. Select <b style='mso-bidi-font-weight:normal'><span 1832 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1833 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b> 1834 and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1835 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1836 minor-latin'>U</span></b> for refinement and press <b style='mso-bidi-font-weight: 1837 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1838 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.</p> 2174 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2175 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2176 minor-latin'>refine</span></b> column heading. Select <b style='mso-bidi-font-weight: 2177 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2178 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 2179 mso-bidi-theme-font:minor-latin'>X</span></b> and <b style='mso-bidi-font-weight: 2180 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2181 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 2182 mso-bidi-theme-font:minor-latin'>U</span></b> for refinement and press <b 2183 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2184 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2185 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>.</p> 1839 2186 1840 2187 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span 1841 2188 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 1842 2189 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Do 1843 the Rietveld refinement. The fit improves on both patterns; <span class=SpellE>Rwp</span>=8. 23%1844 for the neutron data and <span class=SpellE>Rwp</span>=1 2.26% for the x-ray2190 the Rietveld refinement. The fit improves on both patterns; <span class=SpellE>Rwp</span>=8.05% 2191 for the neutron data and <span class=SpellE>Rwp</span>=13.64% for the x-ray 1845 2192 data.</p> 1846 2193 1847 <h2><span class=GramE>Step 9.</span> Instrument parameters <span 1848 class=Heading2Char><span style='font-weight:normal'>a</span></span>nd 6<sup>th</sup> 1849 Rietveld refinement</h2> 2194 <h2>Step 9. Instrument parameters <span class=Heading2Char><span 2195 style='font-weight:normal'>a</span></span>nd 6<sup>th</sup> Rietveld refinement</h2> 1850 2196 1851 2197 <p class=MsoNormal>Finally (perhaps), we can do the refinement of the <b 1852 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1853 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1854 minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span 1855 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1856 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>V</span></b> 1857 and & <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1858 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1859 minor-latin'>W</span></b> Gaussian profile parameters for both data sets and 1860 the neutron <b style='mso-bidi-font-weight:normal'><span style='font-family: 1861 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1862 minor-latin;mso-bidi-theme-font:minor-latin'>Zero</span></b> point. These are 1863 found in the Instrument Parameters item under each <b style='mso-bidi-font-weight: 1864 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1865 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b> 1866 entry in the <b style='mso-bidi-font-weight:normal'><span style='font-family: 1867 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1868 minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. 1869 Dont refine the x-ray <b style='mso-bidi-font-weight:normal'><span 1870 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1871 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Zero</span></b>, 1872 that isnt usually the problem if the instrument is reasonably well cared for 1873 (zero calibration makes it 0.001<span style='font-family:Symbol;mso-ascii-font-family: 1874 "Times New Roman";mso-hansi-font-family:"Times New Roman";mso-char-type:symbol; 1875 mso-symbol-font-family:Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family: 1876 Symbol'>°</span></span> or better). Additional changes to consider are to move 1877 the lower limit on the x-ray and neutron data to just below the 1<sup>st</sup> 1878 peak, set the upper limit to the gap just below the end of the neutron pattern. 1879 With this the final <span class=SpellE>Rwp</span>=5.55% for the neutron data 1880 and <span class=SpellE>Rwp</span>=11.26% for the x-ray data. The x-ray plot is</p> 2198 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2199 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2200 Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight: 2201 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2202 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 2203 mso-bidi-theme-font:minor-latin'>V</span></b> and & <b style='mso-bidi-font-weight: 2204 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2205 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 2206 mso-bidi-theme-font:minor-latin'>W</span></b> Gaussian profile parameters for 2207 both data sets and the neutron <b style='mso-bidi-font-weight:normal'><span 2208 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2209 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2210 minor-latin'>Zero</span></b> point. These are found in the Instrument 2211 Parameters item under each <b style='mso-bidi-font-weight:normal'><span 2212 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2213 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2214 minor-latin'>PWDR</span></b> entry in the <b style='mso-bidi-font-weight:normal'><span 2215 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2216 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2217 minor-latin'>GSAS-II data tree</span></b>. Dont refine the x-ray <b 2218 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2219 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2220 Calibri;mso-bidi-theme-font:minor-latin'>Zero</span></b>, that isnt usually 2221 the problem if the instrument is reasonably well cared for (zero calibration 2222 makes it 0.001<span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 2223 mso-hansi-font-family:"Times New Roman";mso-char-type:symbol;mso-symbol-font-family: 2224 Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:Symbol'>°</span></span> 2225 or better). Additional changes to consider are to move the lower limit on the 2226 x-ray and neutron data to just below the 1<sup>st</sup> peak, set the upper 2227 limit to the gap just below the end of the neutron pattern. With this the final 2228 <span class=SpellE>Rwp</span>=5.07% for the neutron data and <span 2229 class=SpellE>Rwp</span>=10.80% for the x-ray data. The x-ray plot is</p> 1881 2230 1882 2231 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1883 id="Picture_x0020_ 10" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;2232 id="Picture_x0020_23" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt; 1884 2233 height:450pt;visibility:visible;mso-wrap-style:square'> 1885 2234 <v:imagedata src="Combined%20refinement_files/image010.png" o:title=""/> 1886 </v:shape><![endif]--><![if !vml]><img border=0width=700 height=6001887 src="Combined%20refinement_files/image010.png" v:shapes="Picture_x0020_ 10"><![endif]></span></p>2235 </v:shape><![endif]--><![if !vml]><img width=700 height=600 2236 src="Combined%20refinement_files/image010.png" v:shapes="Picture_x0020_23"><![endif]></span></p> 1888 2237 1889 2238 <p class=MsoNormal>I adjusted the plot with the <b style='mso-bidi-font-weight: 1890 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1891 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Pan</span></b> 1892 <span class=GramE>button</span> and repositioned the reflection tick marks; 1893 they can be dragged anywhere with the mouse. The neutron pattern looks like</p> 2239 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2240 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 2241 mso-bidi-theme-font:minor-latin'>Pan</span></b> <span class=GramE>button</span> 2242 and repositioned the reflection tick marks; they can be dragged anywhere with 2243 the mouse. The neutron pattern looks like</p> 1894 2244 1895 2245 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1896 id=" _x0000_i1029" type="#_x0000_t75" style='width:525pt;height:450pt;1897 visibility:visible;mso-wrap-style:square'>2246 id="Picture_x0020_25" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:525pt; 2247 height:450pt;visibility:visible;mso-wrap-style:square'> 1898 2248 <v:imagedata src="Combined%20refinement_files/image011.png" o:title=""/> 1899 </v:shape><![endif]--><![if !vml]><img border=0width=700 height=6001900 src="Combined%20refinement_files/image011.png" v:shapes=" _x0000_i1029"><![endif]></span></p>2249 </v:shape><![endif]--><![if !vml]><img width=700 height=600 2250 src="Combined%20refinement_files/image011.png" v:shapes="Picture_x0020_25"><![endif]></span></p> 1901 2251 1902 2252 <p class=MsoNormal>Again I repositioned the plot and the reflection tick marks. 1903 The console contains the complete refinement results (some lines have been 1904 trimmed).</p> 1905 1906 <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>Refinement 1907 results:<br> 1908 -----------------------------------------------------------------------------------------------------<br> 1909 Number of function calls: 12<span style='mso-spacerun:yes'> </span>Number of 1910 observations:<span style='mso-spacerun:yes'> </span>8546<span 1911 style='mso-spacerun:yes'> </span>Number of parameters:<span 1912 style='mso-spacerun:yes'> </span>40<br> 1913 Refinement time =<span style='mso-spacerun:yes'> </span>13.272s,<span 1914 style='mso-spacerun:yes'> </span>3.318s/cycle, for 4 cycles<br> 1915 <span class=SpellE>wRp</span> =<span style='mso-spacerun:yes'> </span>7.36%, 1916 chi**2 =<span style='mso-spacerun:yes'> </span>54212.2, reduced chi**2 1917 =<span style='mso-spacerun:yes'> </span>6.37<br> 1918 <br> 1919 Phases:<br> 1920 Result for phase:<span style='mso-spacerun:yes'> </span>PbSO4<br> 1921 Reciprocal metric tensor:<br> 1922 <span style='mso-spacerun:yes'> </span>names :<span 2253 The NXPbSO4.lst file contains the complete refinement results (some lines have 2254 been trimmed).</p> 2255 2256 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2257 font-family:"Courier New";font-weight:normal'>Refinement results:<o:p></o:p></span></h2> 2258 2259 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2260 font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2> 2261 2262 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2263 font-family:"Courier New";font-weight:normal'><span 2264 style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>13<span 2265 style='mso-spacerun:yes'> </span>Number</span> of observations:<span 2266 style='mso-spacerun:yes'> </span>8528<span style='mso-spacerun:yes'> 2267 </span>Number of parameters:<span style='mso-spacerun:yes'> </span>40<o:p></o:p></span></h2> 2268 2269 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2270 font-family:"Courier New";font-weight:normal'><span 2271 style='mso-spacerun:yes'> </span>Refinement time =<span 2272 style='mso-spacerun:yes'> </span>23.557s,<span style='mso-spacerun:yes'> 2273 </span>5.889s/cycle, for 4 cycles<o:p></o:p></span></h2> 2274 2275 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2276 font-family:"Courier New";font-weight:normal'><span 2277 style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span> 2278 =<span style='mso-spacerun:yes'> </span>6.91%, chi**2 =<span 2279 style='mso-spacerun:yes'> </span>47803.1, reduced chi**2 =<span 2280 style='mso-spacerun:yes'> </span>5.63<o:p></o:p></span></h2> 2281 2282 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2283 font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> 2284 2285 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2286 font-family:"Courier New";font-weight:normal'><span 2287 style='mso-spacerun:yes'> </span>Phases:<o:p></o:p></span></h2> 2288 2289 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2290 font-family:"Courier New";font-weight:normal'><span 2291 style='mso-spacerun:yes'> </span>Result for phase:<span 2292 style='mso-spacerun:yes'> </span>PbSO4<o:p></o:p></span></h2> 2293 2294 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2295 font-family:"Courier New";font-weight:normal'><span 2296 style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <o:p></o:p></span></h2> 2297 2298 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2299 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 2300 </span><span class=GramE>names :</span><span 1923 2301 style='mso-spacerun:yes'> </span>A11<span 1924 2302 style='mso-spacerun:yes'> </span>A22<span … … 1926 2304 style='mso-spacerun:yes'> </span>A12<span 1927 2305 style='mso-spacerun:yes'> </span>A13<span 1928 style='mso-spacerun:yes'> </span><span 1929 style='mso-spacerun:yes'> </span>A23<br> 1930 <span style='mso-spacerun:yes'> </span>values:<span 1931 style='mso-spacerun:yes'> </span>0.013899931<span 1932 style='mso-spacerun:yes'> </span>0.034297294<span 1933 style='mso-spacerun:yes'> </span>0.020635291<span 2306 style='mso-spacerun:yes'> </span>A23<o:p></o:p></span></h2> 2307 2308 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2309 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 2310 </span><span class=GramE>values</span>:<span style='mso-spacerun:yes'> 2311 </span>0.013905146<span style='mso-spacerun:yes'> </span>0.034308990<span 2312 style='mso-spacerun:yes'> </span>0.020642804<span 1934 2313 style='mso-spacerun:yes'> </span>0.000000000<span 1935 2314 style='mso-spacerun:yes'> </span>0.000000000<span 1936 style='mso-spacerun:yes'> </span>0.000000000<br> 1937 <span style='mso-spacerun:yes'> </span><span class=SpellE>esds</span><span 1938 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 1939 </span>0.000000382<span style='mso-spacerun:yes'> </span>0.000000955<span 1940 style='mso-spacerun:yes'> </span>0.000000578<br> 1941 New unit cell:<br> 1942 <span style='mso-spacerun:yes'> </span>names :<span 2315 style='mso-spacerun:yes'> </span>0.000000000<o:p></o:p></span></h2> 2316 2317 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2318 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 2319 </span><span class=SpellE><span class=GramE>esds</span></span><span 2320 class=GramE><span style='mso-spacerun:yes'> </span>:</span><span 2321 style='mso-spacerun:yes'> </span>0.000000343<span 2322 style='mso-spacerun:yes'> </span>0.000000851<span 2323 style='mso-spacerun:yes'> </span>0.000000517<span 2324 style='mso-spacerun:yes'> </span><o:p></o:p></span></h2> 2325 2326 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2327 font-family:"Courier New";font-weight:normal'><span 2328 style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></h2> 2329 2330 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2331 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 2332 </span><span class=GramE>names :</span><span 1943 2333 style='mso-spacerun:yes'> </span>a<span 1944 2334 style='mso-spacerun:yes'> </span>b<span … … 1947 2337 style='mso-spacerun:yes'> </span>beta<span 1948 2338 style='mso-spacerun:yes'> </span>gamma<span 1949 style='mso-spacerun:yes'> </span>Volume<br> 1950 <span style='mso-spacerun:yes'> </span>values:<span 1951 style='mso-spacerun:yes'> </span>8.481910<span style='mso-spacerun:yes'> 1952 </span>5.399705<span style='mso-spacerun:yes'> </span>6.961370<span 2339 style='mso-spacerun:yes'> </span>Volume<o:p></o:p></span></h2> 2340 2341 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2342 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 2343 </span><span class=GramE>values</span>:<span style='mso-spacerun:yes'> 2344 </span>8.480320<span style='mso-spacerun:yes'> </span>5.398785<span 2345 style='mso-spacerun:yes'> </span>6.960103<span style='mso-spacerun:yes'> 2346 </span>90.0000<span style='mso-spacerun:yes'> </span>90.0000<span 1953 2347 style='mso-spacerun:yes'> </span>90.0000<span style='mso-spacerun:yes'> 1954 </span>90.0000<span style='mso-spacerun:yes'> </span>90.0000<span 1955 style='mso-spacerun:yes'> </span>318.829<br> 1956 <span style='mso-spacerun:yes'> </span><span class=SpellE>esds</span><span 1957 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 1958 </span>0.000117<span style='mso-spacerun:yes'> </span>0.000075<span 1959 style='mso-spacerun:yes'> </span>0.000097<span 2348 </span>318.657<o:p></o:p></span></h2> 2349 2350 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2351 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 2352 </span><span class=SpellE><span class=GramE>esds</span></span><span 2353 class=GramE><span style='mso-spacerun:yes'> </span>:</span><span 2354 style='mso-spacerun:yes'> </span>0.000105<span style='mso-spacerun:yes'> 2355 </span>0.000067<span style='mso-spacerun:yes'> </span>0.000087<span 1960 2356 style='mso-spacerun:yes'> 1961 </span>0.008<br> 1962 <br> 1963 Atoms:<br> 1964 <span style='mso-spacerun:yes'> </span>name<span 1965 style='mso-spacerun:yes'> </span>x<span style='mso-spacerun:yes'> 1966 </span>y<span style='mso-spacerun:yes'> </span>z<span 1967 style='mso-spacerun:yes'> </span><span class=SpellE>frac</span><span 1968 style='mso-spacerun:yes'> </span><span class=SpellE>Uiso</span><span 1969 style='mso-spacerun:yes'> </span>U11<span style='mso-spacerun:yes'> 1970 </span>U22<span style='mso-spacerun:yes'> </span>U33<span 1971 style='mso-spacerun:yes'> </span>U12<span style='mso-spacerun:yes'> 1972 </span>U13<span style='mso-spacerun:yes'> </span>U23<br> 1973 -------------------------------------------------------------------------------------------------------<br> 1974 <span style='mso-spacerun:yes'> </span><span class=SpellE>Pb</span>(1)<span 1975 style='mso-spacerun:yes'> </span><span class=SpellE>Pb</span>:<br> 1976 values:<span style='mso-spacerun:yes'> </span>0.18745<span 1977 style='mso-spacerun:yes'> </span>0.25000<span style='mso-spacerun:yes'> 1978 </span>0.16713<span style='mso-spacerun:yes'> </span>1.000 0.01857<br> 1979 sig<span style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 1980 </span>0.00008<span style='mso-spacerun:yes'> </span>0.00012<span 1981 style='mso-spacerun:yes'> </span>0.00023<br> 1982 <span style='mso-spacerun:yes'> </span>S(2)<span 1983 style='mso-spacerun:yes'> </span>S:<br> 1984 values:<span style='mso-spacerun:yes'> </span>0.06448<span 1985 style='mso-spacerun:yes'> </span>0.25000<span style='mso-spacerun:yes'> 1986 </span>0.68365<span style='mso-spacerun:yes'> </span>1.000 0.00651<br> 1987 sig<span style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 1988 </span>0.00031<span style='mso-spacerun:yes'> </span>0.00042<span 1989 style='mso-spacerun:yes'> </span>0.00061<br> 1990 <span style='mso-spacerun:yes'> </span>O(3)<span 1991 style='mso-spacerun:yes'> </span>O:<br> 1992 values:<span style='mso-spacerun:yes'> </span>-0.09305<span 1993 style='mso-spacerun:yes'> </span>0.25000<span style='mso-spacerun:yes'> 1994 </span>0.59559<span style='mso-spacerun:yes'> </span>1.000 0.02160<br> 1995 sig<span style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 1996 </span>0.00023<span style='mso-spacerun:yes'> </span>0.00025<span 1997 style='mso-spacerun:yes'> </span><span 1998 style='mso-spacerun:yes'> </span>0.00052<br> 1999 <span style='mso-spacerun:yes'> </span>O(4)<span 2000 style='mso-spacerun:yes'> </span>O:<br> 2001 values:<span style='mso-spacerun:yes'> </span>0.19403<span 2002 style='mso-spacerun:yes'> </span>0.25000<span style='mso-spacerun:yes'> 2003 </span>0.54251<span style='mso-spacerun:yes'> </span>1.000 0.01468<br> 2004 sig<span style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 2005 </span>0.00022<span style='mso-spacerun:yes'> </span>0.00029<span 2006 style='mso-spacerun:yes'> </span>0.00048<br> 2007 <span style='mso-spacerun:yes'> </span>O(5)<span 2008 style='mso-spacerun:yes'> </span>O:<br> 2009 values:<span style='mso-spacerun:yes'> </span>0.08069<span 2010 style='mso-spacerun:yes'> </span>0.02720<span style='mso-spacerun:yes'> 2011 </span>0.80909<span style='mso-spacerun:yes'> </span>1.000 0.01418<br> 2012 sig<span style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 2013 </span>0.00014<span style='mso-spacerun:yes'> </span>0.00020<span 2014 style='mso-spacerun:yes'> </span>0.00018<span 2015 style='mso-spacerun:yes'> </span>0.00033<br> 2016 <br> 2017 Phase:<span style='mso-spacerun:yes'> </span>PbSO4<span 2018 style='mso-spacerun:yes'> </span>in histogram:<span style='mso-spacerun:yes'> 2019 </span>PWDR PBSO4.CWN: BANK1<br> 2020 --------------------------------------------------------------------------------------------------------<br> 2021 Final refinement RF, RF^2 = 4.08%, 6.29% on 198 reflections<br> 2022 <br> 2023 Hydrostatic/elastic strain:<br> 2024 name<span style='mso-spacerun:yes'> </span>:<span 2357 </span>0.007<o:p></o:p></span></h2> 2358 2359 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2360 font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> 2361 2362 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2363 font-family:"Courier New";font-weight:normal'><span 2364 style='mso-spacerun:yes'> </span>Atoms:<o:p></o:p></span></h2> 2365 2366 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2367 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 2368 </span><span class=GramE>name</span><span style='mso-spacerun:yes'> 2369 </span>x<span style='mso-spacerun:yes'> </span>y<span 2370 style='mso-spacerun:yes'> </span>z<span style='mso-spacerun:yes'> 2371 </span><span class=SpellE>frac</span><span style='mso-spacerun:yes'> </span><span 2372 class=SpellE>Uiso</span><span style='mso-spacerun:yes'> </span>U11<span 2373 style='mso-spacerun:yes'> </span>U22<span style='mso-spacerun:yes'> 2374 </span>U33<span style='mso-spacerun:yes'> </span>U12<span 2375 style='mso-spacerun:yes'> </span>U13<span style='mso-spacerun:yes'> 2376 </span>U23<o:p></o:p></span></h2> 2377 2378 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2379 font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2> 2380 2381 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2382 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 2383 </span><span class=SpellE><span class=GramE>Pb</span></span><span class=GramE>(</span>1)<span 2384 style='mso-spacerun:yes'> </span><span class=SpellE>Pb</span>:<o:p></o:p></span></h2> 2385 2386 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2387 font-family:"Courier New";font-weight:normal'><span 2388 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span 2389 style='mso-spacerun:yes'> </span>0.18751<span style='mso-spacerun:yes'> 2390 </span>0.25000<span style='mso-spacerun:yes'> </span>0.16722<span 2391 style='mso-spacerun:yes'> </span>1.000 0.02078<o:p></o:p></span></h2> 2392 2393 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2394 font-family:"Courier New";font-weight:normal'><span 2395 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2396 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 2397 </span>0.00008<span style='mso-spacerun:yes'> </span>0.00011<span 2398 style='mso-spacerun:yes'> </span>0.00022<o:p></o:p></span></h2> 2399 2400 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2401 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 2402 </span><span class=GramE>S(</span>2)<span style='mso-spacerun:yes'> 2403 </span>S:<o:p></o:p></span></h2> 2404 2405 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2406 font-family:"Courier New";font-weight:normal'><span 2407 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span 2408 style='mso-spacerun:yes'> </span>0.06462<span style='mso-spacerun:yes'> 2409 </span>0.25000<span style='mso-spacerun:yes'> </span>0.68334<span 2410 style='mso-spacerun:yes'> </span>1.000 0.00773<o:p></o:p></span></h2> 2411 2412 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2413 font-family:"Courier New";font-weight:normal'><span 2414 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2415 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 2416 </span>0.00029<span style='mso-spacerun:yes'> </span>0.00039<span 2417 style='mso-spacerun:yes'> </span>0.00057<o:p></o:p></span></h2> 2418 2419 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2420 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 2421 </span><span class=GramE>O(</span>3)<span style='mso-spacerun:yes'> 2422 </span>O:<o:p></o:p></span></h2> 2423 2424 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2425 font-family:"Courier New";font-weight:normal'><span 2426 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span 2427 style='mso-spacerun:yes'> </span>-0.09299<span style='mso-spacerun:yes'> 2428 </span>0.25000<span style='mso-spacerun:yes'> </span>0.59540<span 2429 style='mso-spacerun:yes'> </span>1.000 0.02549<o:p></o:p></span></h2> 2430 2431 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2432 font-family:"Courier New";font-weight:normal'><span 2433 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2434 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 2435 </span>0.00022<span style='mso-spacerun:yes'> </span>0.00024<span 2436 style='mso-spacerun:yes'> </span>0.00050<o:p></o:p></span></h2> 2437 2438 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2439 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 2440 </span><span class=GramE>O(</span>4)<span style='mso-spacerun:yes'> 2441 </span>O:<o:p></o:p></span></h2> 2442 2443 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2444 font-family:"Courier New";font-weight:normal'><span 2445 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span 2446 style='mso-spacerun:yes'> </span>0.19438<span style='mso-spacerun:yes'> 2447 </span>0.25000<span style='mso-spacerun:yes'> </span>0.54265<span 2448 style='mso-spacerun:yes'> </span>1.000 0.01787<o:p></o:p></span></h2> 2449 2450 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2451 font-family:"Courier New";font-weight:normal'><span 2452 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2453 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 2454 </span>0.00021<span style='mso-spacerun:yes'> </span>0.00027<span 2455 style='mso-spacerun:yes'> </span>0.00045<o:p></o:p></span></h2> 2456 2457 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2458 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 2459 </span><span class=GramE>O(</span>5)<span style='mso-spacerun:yes'> 2460 </span>O:<o:p></o:p></span></h2> 2461 2462 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2463 font-family:"Courier New";font-weight:normal'><span 2464 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span 2465 style='mso-spacerun:yes'> </span>0.08089<span style='mso-spacerun:yes'> 2466 </span>0.02686<span style='mso-spacerun:yes'> </span>0.80924<span 2467 style='mso-spacerun:yes'> </span>1.000 0.01766<o:p></o:p></span></h2> 2468 2469 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2470 font-family:"Courier New";font-weight:normal'><span 2471 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2472 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 2473 </span>0.00013<span style='mso-spacerun:yes'> </span>0.00019<span 2474 style='mso-spacerun:yes'> </span>0.00017<span 2475 style='mso-spacerun:yes'> </span>0.00031<o:p></o:p></span></h2> 2476 2477 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2478 font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> 2479 2480 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2481 font-family:"Courier New";font-weight:normal'><span 2482 style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'> </span><span 2483 class=GramE>PbSO4<span style='mso-spacerun:yes'> </span>in</span> 2484 histogram:<span style='mso-spacerun:yes'> </span>PWDR PBSO4.CWN Bank 1<o:p></o:p></span></h2> 2485 2486 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2487 font-family:"Courier New";font-weight:normal'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2> 2488 2489 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2490 font-family:"Courier New";font-weight:normal'><span 2491 style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 4.21%, 6.31% on 2492 198 reflections<o:p></o:p></span></h2> 2493 2494 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2495 font-family:"Courier New";font-weight:normal'><span 2496 style='mso-spacerun:yes'> </span>Bragg intensity sum = 4.36e+05<o:p></o:p></span></h2> 2497 2498 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2499 font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> 2500 2501 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2502 font-family:"Courier New";font-weight:normal'><span 2503 style='mso-spacerun:yes'> </span>Hydrostatic/elastic strain: <o:p></o:p></span></h2> 2504 2505 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2506 font-family:"Courier New";font-weight:normal'><span 2507 style='mso-spacerun:yes'> </span><span class=GramE>name<span 2508 style='mso-spacerun:yes'> </span>:</span><span 2025 2509 style='mso-spacerun:yes'> </span>D11<span 2026 2510 style='mso-spacerun:yes'> </span>D22<span 2027 style='mso-spacerun:yes'> </span>D33<br> 2028 value : -0.00309215 -0.00804206 -0.00468287<br> 2029 sig<span style='mso-spacerun:yes'> </span>: 3.11453e-05 7.85973e-05 2030 4.95176e-05<br> 2031 <br> 2032 Phase:<span style='mso-spacerun:yes'> </span>PbSO4<span 2033 style='mso-spacerun:yes'> </span>in histogram:<span style='mso-spacerun:yes'> 2034 </span>PWDR PBSO4.XRA: BANK1<br> 2035 ---------------------------------------------------------------------------------------------------------<br> 2036 Final refinement RF, RF^2 = 100.00%, 100.00% on 384 reflections<br> 2037 <br> 2038 Size model:<span style='mso-spacerun:yes'> </span>isotropic 2039 equatorial:<span style='mso-spacerun:yes'> </span>0.199, sig:<span 2040 style='mso-spacerun:yes'> </span>0.197 LG mix <span class=SpellE>coeff</span>.:<span 2041 style='mso-spacerun:yes'> </span>1.0000<br> 2042 <br> 2043 <span class=SpellE>Mustrain</span> model: isotropic equatorial:<span 2044 style='mso-spacerun:yes'> </span>1621.8, sig:<span 2045 style='mso-spacerun:yes'> </span>90.0 LG mix <span class=SpellE>coeff</span>.:<span 2046 style='mso-spacerun:yes'> </span>1.0000<br> 2047 <br> 2048 Histogram:<span style='mso-spacerun:yes'> </span>PWDR PBSO4.CWN: BANK1<span 2049 style='mso-spacerun:yes'> </span>histogram Id:<span style='mso-spacerun:yes'> 2050 </span>0<br> 2051 ---------------------------------------------------------------------------------------------------------<br> 2052 Final refinement <span class=SpellE>wRp</span> = 5.55% on 2723 observations in 2053 this histogram<br> 2054 Instrument type:<span style='mso-spacerun:yes'> </span>Debye-Scherrer<br> 2055 <br> 2056 Sample Parameters:<br> 2057 names :<span style='mso-spacerun:yes'> </span>Scale<span 2511 style='mso-spacerun:yes'> </span>D33<o:p></o:p></span></h2> 2512 2513 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2514 font-family:"Courier New";font-weight:normal'><span 2515 style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span 2516 style='mso-spacerun:yes'> </span>5.144e-05<span style='mso-spacerun:yes'> 2517 </span>0.0001387<span style='mso-spacerun:yes'> </span>8.052e-05<o:p></o:p></span></h2> 2518 2519 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2520 font-family:"Courier New";font-weight:normal'><span 2521 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2522 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 2523 </span>4.895e-07<span style='mso-spacerun:yes'> </span>1.236e-06<span 2524 style='mso-spacerun:yes'> </span>7.712e-07<o:p></o:p></span></h2> 2525 2526 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2527 font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> 2528 2529 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2530 font-family:"Courier New";font-weight:normal'><span 2531 style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'> </span><span 2532 class=GramE>PbSO4<span style='mso-spacerun:yes'> </span>in</span> 2533 histogram:<span style='mso-spacerun:yes'> </span>PWDR PBSO4.XRA Bank 1<o:p></o:p></span></h2> 2534 2535 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2536 font-family:"Courier New";font-weight:normal'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2> 2537 2538 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2539 font-family:"Courier New";font-weight:normal'><span 2540 style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 4.48%, 8.32% on 2541 384 reflections<o:p></o:p></span></h2> 2542 2543 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2544 font-family:"Courier New";font-weight:normal'><span 2545 style='mso-spacerun:yes'> </span>Bragg intensity sum = 1.6e+06<o:p></o:p></span></h2> 2546 2547 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2548 font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> 2549 2550 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2551 font-family:"Courier New";font-weight:normal'><span 2552 style='mso-spacerun:yes'> </span>Size model:<span style='mso-spacerun:yes'> 2553 </span>isotropic equatorial:<span style='mso-spacerun:yes'> </span>0.24383, 2554 sig:<span style='mso-spacerun:yes'> </span>0.1755 LG mix <span class=SpellE><span 2555 class=GramE>coeff</span></span><span class=GramE>.:</span><span 2556 style='mso-spacerun:yes'> </span>1.0000<o:p></o:p></span></h2> 2557 2558 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2559 font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> 2560 2561 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2562 font-family:"Courier New";font-weight:normal'><span 2563 style='mso-spacerun:yes'> </span><span class=SpellE>Mustrain</span> model: 2564 isotropic equatorial:<span style='mso-spacerun:yes'> </span>1753.9, 2565 sig:<span style='mso-spacerun:yes'> </span>80.6 LG mix <span class=SpellE><span 2566 class=GramE>coeff</span></span><span class=GramE>.:</span><span 2567 style='mso-spacerun:yes'> </span>1.0000<o:p></o:p></span></h2> 2568 2569 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2570 font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> 2571 2572 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2573 font-family:"Courier New";font-weight:normal'><span 2574 style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 2575 </span>PWDR PBSO4.CWN Bank <span class=GramE>1<span style='mso-spacerun:yes'> 2576 </span>histogram</span> Id:<span style='mso-spacerun:yes'> </span>0<o:p></o:p></span></h2> 2577 2578 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2579 font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2> 2580 2581 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2582 font-family:"Courier New";font-weight:normal'><span 2583 style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></h2> 2584 2585 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2586 font-family:"Courier New";font-weight:normal'><span 2587 style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span> 2588 = 5.07% on 2731 observations in this histogram<o:p></o:p></span></h2> 2589 2590 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2591 font-family:"Courier New";font-weight:normal'><span 2592 style='mso-spacerun:yes'> </span>Other residuals: R = 4.18%, <span 2593 class=SpellE>Rb</span> = 4.20%, <span class=SpellE>wRb</span> = 4.88% <span 2594 class=SpellE>wRmin</span> = 1.90%<o:p></o:p></span></h2> 2595 2596 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2597 font-family:"Courier New";font-weight:normal'><span 2598 style='mso-spacerun:yes'> </span>Instrument type:<span 2599 style='mso-spacerun:yes'> </span>Debye-<span class=SpellE>Scherrer</span><o:p></o:p></span></h2> 2600 2601 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2602 font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> 2603 2604 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2605 font-family:"Courier New";font-weight:normal'><span 2606 style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></h2> 2607 2608 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2609 font-family:"Courier New";font-weight:normal'><span 2610 style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span 2611 style='mso-spacerun:yes'> </span>Scale<span 2058 2612 style='mso-spacerun:yes'> </span>Absorption<span 2059 2613 style='mso-spacerun:yes'> </span><span class=SpellE>DisplaceX</span><span 2060 style='mso-spacerun:yes'> </span><span class=SpellE>DisplaceY</span><br> 2061 values:<span style='mso-spacerun:yes'> </span>8555.3713<span 2614 style='mso-spacerun:yes'> </span><span class=SpellE>DisplaceY</span><o:p></o:p></span></h2> 2615 2616 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2617 font-family:"Courier New";font-weight:normal'><span 2618 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span 2619 style='mso-spacerun:yes'> </span>9063.9562<span 2062 2620 style='mso-spacerun:yes'> </span>0.0000<span 2063 2621 style='mso-spacerun:yes'> </span>0.0000<span 2064 style='mso-spacerun:yes'> </span>0.0000<br> 2065 sig<span style='mso-spacerun:yes'> </span>:<span 2066 style='mso-spacerun:yes'> </span>32.0092<br> 2067 <br> 2068 Instrument Parameters:<br> 2069 names :<span style='mso-spacerun:yes'> </span>Lam<span 2070 style='mso-spacerun:yes'> </span>Zero<span style='mso-spacerun:yes'> 2071 </span><span class=SpellE>Polariz</span>.<span 2072 style='mso-spacerun:yes'> </span>U<span 2622 style='mso-spacerun:yes'> </span>0.0000<o:p></o:p></span></h2> 2623 2624 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2625 font-family:"Courier New";font-weight:normal'><span 2626 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2627 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 2628 </span>31.4611<span style='mso-spacerun:yes'> </span><span 2629 style='mso-spacerun:yes'> </span><o:p></o:p></span></h2> 2630 2631 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2632 font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> 2633 2634 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2635 font-family:"Courier New";font-weight:normal'><span 2636 style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></h2> 2637 2638 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2639 font-family:"Courier New";font-weight:normal'><span 2640 style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span 2641 style='mso-spacerun:yes'> </span>Lam<span style='mso-spacerun:yes'> 2642 </span><span class=SpellE>Polariz</span>.<span style='mso-spacerun:yes'> 2643 </span>SH/L<span style='mso-spacerun:yes'> </span>U<span 2644 style='mso-spacerun:yes'> </span>V<span 2645 style='mso-spacerun:yes'> </span>W<span 2646 style='mso-spacerun:yes'> </span>X<o:p></o:p></span></h2> 2647 2648 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2649 font-family:"Courier New";font-weight:normal'><span 2650 style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span 2651 style='mso-spacerun:yes'> </span>1.909000<span style='mso-spacerun:yes'> 2652 </span>0.000000<span style='mso-spacerun:yes'> </span>0.002000<span 2653 style='mso-spacerun:yes'> </span>243.888154 -772.500296<span 2654 style='mso-spacerun:yes'> </span>788.232160<span style='mso-spacerun:yes'> 2655 </span>0.000000<o:p></o:p></span></h2> 2656 2657 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2658 font-family:"Courier New";font-weight:normal'><span 2659 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2660 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 2661 </span><span 2662 style='mso-spacerun:yes'> </span>5.698494<span 2663 style='mso-spacerun:yes'> </span>13.206780<span style='mso-spacerun:yes'> 2664 </span>6.946070<span style='mso-spacerun:yes'> </span><o:p></o:p></span></h2> 2665 2666 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2667 font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> 2668 2669 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2670 font-family:"Courier New";font-weight:normal'><span 2671 style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></h2> 2672 2673 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2674 font-family:"Courier New";font-weight:normal'><span 2675 style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span 2676 style='mso-spacerun:yes'> </span>Y<span 2677 style='mso-spacerun:yes'> </span>Zero<o:p></o:p></span></h2> 2678 2679 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2680 font-family:"Courier New";font-weight:normal'><span 2681 style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span 2682 style='mso-spacerun:yes'> </span>0.000000<span style='mso-spacerun:yes'> 2683 </span>-0.144397<o:p></o:p></span></h2> 2684 2685 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2686 font-family:"Courier New";font-weight:normal'><span 2687 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2688 style='mso-spacerun:yes'> </span>:<span 2689 style='mso-spacerun:yes'> </span>0.001048<o:p></o:p></span></h2> 2690 2691 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2692 font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> 2693 2694 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2695 font-family:"Courier New";font-weight:normal'><span 2696 style='mso-spacerun:yes'> </span>Background function:<span 2697 style='mso-spacerun:yes'> </span><span class=SpellE>chebyschev</span><o:p></o:p></span></h2> 2698 2699 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2700 font-family:"Courier New";font-weight:normal'><span 2701 style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span 2702 style='mso-spacerun:yes'> </span>225.9<span style='mso-spacerun:yes'> 2703 </span>35.87<span style='mso-spacerun:yes'> </span>1.165<o:p></o:p></span></h2> 2704 2705 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2706 font-family:"Courier New";font-weight:normal'><span 2707 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2708 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 2709 </span>0.4873<span style='mso-spacerun:yes'> </span>0.7957<span 2710 style='mso-spacerun:yes'> </span>1.272<o:p></o:p></span></h2> 2711 2712 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2713 font-family:"Courier New";font-weight:normal'><span 2714 style='mso-spacerun:yes'> </span>Background sums: empirical 1.06e+03, Debye 0, 2715 peaks 0, Total 1.06e+03<o:p></o:p></span></h2> 2716 2717 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2718 font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> 2719 2720 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2721 font-family:"Courier New";font-weight:normal'><span 2722 style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 2723 </span>PWDR PBSO4.XRA Bank <span class=GramE>1<span style='mso-spacerun:yes'> 2724 </span>histogram</span> Id:<span style='mso-spacerun:yes'> </span>1<o:p></o:p></span></h2> 2725 2726 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2727 font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2> 2728 2729 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2730 font-family:"Courier New";font-weight:normal'><span 2731 style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></h2> 2732 2733 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2734 font-family:"Courier New";font-weight:normal'><span 2735 style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span> 2736 = 10.80% on 5797 observations in this histogram<o:p></o:p></span></h2> 2737 2738 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2739 font-family:"Courier New";font-weight:normal'><span 2740 style='mso-spacerun:yes'> </span>Other residuals: R = 8.17%, <span 2741 class=SpellE>Rb</span> = 8.17%, <span class=SpellE>wRb</span> = 10.95% <span 2742 class=SpellE>wRmin</span> = 4.88%<o:p></o:p></span></h2> 2743 2744 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2745 font-family:"Courier New";font-weight:normal'><span 2746 style='mso-spacerun:yes'> </span>Instrument type:<span 2747 style='mso-spacerun:yes'> </span>Bragg-Brentano<o:p></o:p></span></h2> 2748 2749 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2750 font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> 2751 2752 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2753 font-family:"Courier New";font-weight:normal'><span 2754 style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></h2> 2755 2756 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2757 font-family:"Courier New";font-weight:normal'><span 2758 style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span 2759 style='mso-spacerun:yes'> </span>Scale<span 2760 style='mso-spacerun:yes'> </span>Shift<span style='mso-spacerun:yes'> 2761 </span>Transparency<span style='mso-spacerun:yes'> </span><span 2762 class=SpellE>SurfRoughA</span><span style='mso-spacerun:yes'> </span><span 2763 class=SpellE>SurfRoughB</span><o:p></o:p></span></h2> 2764 2765 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2766 font-family:"Courier New";font-weight:normal'><span 2767 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span 2768 style='mso-spacerun:yes'> </span>10.1375<span 2769 style='mso-spacerun:yes'> </span>74.6109<span 2770 style='mso-spacerun:yes'> </span>0.0000<span 2771 style='mso-spacerun:yes'> </span>0.0000<span 2772 style='mso-spacerun:yes'> </span>0.0000<o:p></o:p></span></h2> 2773 2774 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2775 font-family:"Courier New";font-weight:normal'><span 2776 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2777 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 2778 </span>0.0318<span style='mso-spacerun:yes'> </span>0.6693<span 2779 style='mso-spacerun:yes'> </span><span 2780 style='mso-spacerun:yes'> </span><o:p></o:p></span></h2> 2781 2782 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2783 font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> 2784 2785 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2786 font-family:"Courier New";font-weight:normal'><span 2787 style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></h2> 2788 2789 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2790 font-family:"Courier New";font-weight:normal'><span 2791 style='mso-spacerun:yes'> </span><span class=GramE>names :</span> 2792 I(L2)/I(L1)<span style='mso-spacerun:yes'> </span><span class=SpellE>Polariz</span>.<span 2793 style='mso-spacerun:yes'> </span>SH/L<span 2794 style='mso-spacerun:yes'> </span>U<o:p></o:p></span></h2> 2795 2796 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2797 font-family:"Courier New";font-weight:normal'><span 2798 style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span 2799 style='mso-spacerun:yes'> </span>0.500000<span style='mso-spacerun:yes'> 2800 </span>0.700000<span style='mso-spacerun:yes'> </span>0.002000<span 2801 style='mso-spacerun:yes'> </span>5.358953<o:p></o:p></span></h2> 2802 2803 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2804 font-family:"Courier New";font-weight:normal'><span 2805 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2806 style='mso-spacerun:yes'> </span>:<span 2807 style='mso-spacerun:yes'> 2808 </span>0.813447<o:p></o:p></span></h2> 2809 2810 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2811 font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> 2812 2813 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2814 font-family:"Courier New";font-weight:normal'><span 2815 style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></h2> 2816 2817 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2818 font-family:"Courier New";font-weight:normal'><span 2819 style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span 2073 2820 style='mso-spacerun:yes'> </span>V<span 2074 2821 style='mso-spacerun:yes'> </span>W<span 2075 2822 style='mso-spacerun:yes'> </span>X<span 2076 style='mso-spacerun:yes'> </span>Y<span style='mso-spacerun:yes'> 2077 </span><br> 2078 value :<span style='mso-spacerun:yes'> </span>1.909000<span 2079 style='mso-spacerun:yes'> </span>-0.128689<span style='mso-spacerun:yes'> 2080 </span>0.000000<span style='mso-spacerun:yes'> </span>279.279204 2081 -763.938553<span style='mso-spacerun:yes'> </span>750.528985<span 2082 style='mso-spacerun:yes'> </span>0.001000<span style='mso-spacerun:yes'> 2083 </span>0.001000<span style='mso-spacerun:yes'> </span><br> 2084 sig<span style='mso-spacerun:yes'> </span>:<span 2085 style='mso-spacerun:yes'> </span>0.001134<span 2086 style='mso-spacerun:yes'> </span>7.041652<span 2087 style='mso-spacerun:yes'> </span>15.355314<span style='mso-spacerun:yes'> 2088 </span>7.638548<br> 2089 <br> 2090 Background function:<span style='mso-spacerun:yes'> </span><span class=SpellE>chebyschev</span><br> 2091 value :<span style='mso-spacerun:yes'> </span>190.9<span 2092 style='mso-spacerun:yes'> </span>0.7465 -0.002595<br> 2093 sig<span style='mso-spacerun:yes'> </span>:<span 2094 style='mso-spacerun:yes'> </span>1.147<span style='mso-spacerun:yes'> 2095 </span>0.03841 0.0002927<br> 2096 <br> 2097 Histogram:<span style='mso-spacerun:yes'> </span>PWDR PBSO4.XRA: BANK1<span 2098 style='mso-spacerun:yes'> </span>histogram Id:<span style='mso-spacerun:yes'> 2099 </span>1<br> 2100 ---------------------------------------------------------------------------------------------------------<br> 2101 Final refinement <span class=SpellE>wRp</span> = 11.26% on 5823 observations in 2102 this histogram<br> 2103 Instrument type:<span style='mso-spacerun:yes'> </span>Bragg-Brentano<br> 2104 <br> 2105 Sample Parameters:<br> 2106 names :<span style='mso-spacerun:yes'> </span>Scale<span 2107 style='mso-spacerun:yes'> </span>Shift<span style='mso-spacerun:yes'> 2108 </span>Transparency<br> 2109 values:<span style='mso-spacerun:yes'> </span>9.8653<span 2110 style='mso-spacerun:yes'> </span>33.1555<span 2111 style='mso-spacerun:yes'> </span>0.0000<br> 2112 sig<span style='mso-spacerun:yes'> </span>:<span 2113 style='mso-spacerun:yes'> </span>0.0332<span 2114 style='mso-spacerun:yes'> </span>0.7352<br> 2115 <br> 2116 Instrument Parameters:<br> 2117 names :<span style='mso-spacerun:yes'> </span>Lam1<span 2118 style='mso-spacerun:yes'> </span>Lam2<span 2119 style='mso-spacerun:yes'> </span>Zero I(L2)/I(L1)<span 2120 style='mso-spacerun:yes'> </span><span class=SpellE>Polariz</span>.<span 2121 style='mso-spacerun:yes'> </span>U<span 2122 style='mso-spacerun:yes'> </span>V<span 2123 style='mso-spacerun:yes'> </span>W<span style='mso-spacerun:yes'> 2124 </span><br> 2125 <span class=GramE>value :</span><span style='mso-spacerun:yes'> 2126 </span>1.540500<span style='mso-spacerun:yes'> </span>1.544300<span 2823 style='mso-spacerun:yes'> </span>Y<span 2824 style='mso-spacerun:yes'> </span>Zero<o:p></o:p></span></h2> 2825 2826 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2827 font-family:"Courier New";font-weight:normal'><span 2828 style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span 2829 style='mso-spacerun:yes'> </span>-22.386449<span style='mso-spacerun:yes'> 2830 </span>12.608670<span style='mso-spacerun:yes'> </span>0.000000<span 2127 2831 style='mso-spacerun:yes'> </span>0.000000<span style='mso-spacerun:yes'> 2128 </span>0.500000<span style='mso-spacerun:yes'> </span>0.700000<span 2129 style='mso-spacerun:yes'> </span>-2.297447<span style='mso-spacerun:yes'> 2130 </span>-5.838506<span style='mso-spacerun:yes'> </span>7.992602<span 2131 style='mso-spacerun:yes'> </span><br> 2132 sig<span style='mso-spacerun:yes'> </span>:<span 2133 style='mso-spacerun:yes'> 2134 </span>0.625559<span style='mso-spacerun:yes'> </span>1.704050<span 2135 style='mso-spacerun:yes'> </span>0.647490<br> 2136 <br> 2137 Background function:<span style='mso-spacerun:yes'> </span><span class=SpellE>chebyschev</span><br> 2138 value :<span style='mso-spacerun:yes'> </span>103.9<span 2139 style='mso-spacerun:yes'> </span>-0.6181<span style='mso-spacerun:yes'> 2140 </span>0.01061<br> 2141 sig<span style='mso-spacerun:yes'> </span>:<span 2142 style='mso-spacerun:yes'> </span>1.381<span style='mso-spacerun:yes'> 2143 </span>0.04817 0.0003236<br> 2144 <br> 2145 ----------------------------------------------------------------------------------------------------------<o:p></o:p></span></p> 2146 2147 <h2><span class=GramE>Step 10.</span> Fourier calculations and display</h2> 2832 </span>0.000000<o:p></o:p></span></h2> 2833 2834 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2835 font-family:"Courier New";font-weight:normal'><span 2836 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2837 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 2838 </span>1.520339<span style='mso-spacerun:yes'> </span>0.579480<span 2839 style='mso-spacerun:yes'> </span><o:p></o:p></span></h2> 2840 2841 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2842 font-family:"Courier New";font-weight:normal'><o:p> </o:p></span></h2> 2843 2844 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2845 font-family:"Courier New";font-weight:normal'><span 2846 style='mso-spacerun:yes'> </span>Background function:<span 2847 style='mso-spacerun:yes'> </span><span class=SpellE>chebyschev</span><o:p></o:p></span></h2> 2848 2849 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2850 font-family:"Courier New";font-weight:normal'><span 2851 style='mso-spacerun:yes'> </span><span class=GramE>value :</span> <span 2852 style='mso-spacerun:yes'> </span>118.1<span style='mso-spacerun:yes'> 2853 </span>75.7<span style='mso-spacerun:yes'> </span>59.92<o:p></o:p></span></h2> 2854 2855 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2856 font-family:"Courier New";font-weight:normal'><span 2857 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2858 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 2859 </span>0.9865<span style='mso-spacerun:yes'> </span>0.9919<span 2860 style='mso-spacerun:yes'> </span>1.618<o:p></o:p></span></h2> 2861 2862 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt; 2863 font-family:"Courier New";font-weight:normal'><span 2864 style='mso-spacerun:yes'> </span>Background sums: empirical 1.16e+05, Debye 0, 2865 peaks 0, Total 1.16e+05 <o:p></o:p></span></h2> 2866 2867 <h2 style='margin-top:12.0pt;margin-right:0in;margin-bottom:12.0pt;margin-left: 2868 0in'>Step 10. Fourier calculations and display</h2> 2148 2869 2149 2870 <p class=MsoNormal>At the completion of the Rietveld refinement, one of the … … 2154 2875 2155 2876 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2156 id="Picture_x0020_ 12" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:492.75pt;2877 id="Picture_x0020_26" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:681.75pt; 2157 2878 height:262.5pt;visibility:visible;mso-wrap-style:square'> 2158 2879 <v:imagedata src="Combined%20refinement_files/image012.png" o:title=""/> 2159 </v:shape><![endif]--><![if !vml]><img border=0 width=657height=3502160 src="Combined%20refinement_files/image012.png" v:shapes="Picture_x0020_ 12"><![endif]></span></p>2880 </v:shape><![endif]--><![if !vml]><img width=909 height=350 2881 src="Combined%20refinement_files/image012.png" v:shapes="Picture_x0020_26"><![endif]></span></p> 2161 2882 2162 2883 <p class=MsoNormal>Ive widened the window so you can see all the columns that … … 2167 2888 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 2168 2889 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select 2169 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2170 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2171 minor-latin'>Phases/PbSO4</span></b> from the <b style='mso-bidi-font-weight: 2172 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 2173 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II 2174 data tree</span></b>. In the <b style='mso-bidi-font-weight:normal'><span 2175 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 2176 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fourier map 2177 controls</span></b> section near the bottom, select <b style='mso-bidi-font-weight: 2178 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 2179 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fobs</span></b> 2180 for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2181 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2890 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2891 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2892 Calibri;mso-bidi-theme-font:minor-latin'>Phases/PbSO4</span></b> from the <b 2893 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2894 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2895 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. In the <b 2896 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2897 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2898 Calibri;mso-bidi-theme-font:minor-latin'>Fourier map controls</span></b> 2899 section near the bottom, select <b style='mso-bidi-font-weight:normal'><span 2900 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2901 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2902 minor-latin'>Fobs</span></b> for the <b style='mso-bidi-font-weight:normal'><span 2903 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2904 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2182 2905 minor-latin'>Map type</span></b>.</p> 2183 2906 … … 2185 2908 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 2186 2909 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select 2187 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";2188 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi- theme-font:2189 minor-latin'>PWDR PBSO4.CWN: BANK1</span></b> for the <b style='mso-bidi-font-weight: 2190 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 2191 m inor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Reflection2192 set</span></b>.</p>2910 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2911 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2912 Calibri;mso-bidi-theme-font:minor-latin'>PWDR PBSO4.CWN: BANK1</span></b> for 2913 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2914 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2915 Calibri;mso-bidi-theme-font:minor-latin'>Reflection set</span></b>.</p> 2193 2916 2194 2917 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span 2195 2918 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 2196 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Change 2197 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2198 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2199 minor-latin'>Resolution</span></b> to <b style='mso-bidi-font-weight:normal'><span 2200 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 2201 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.5</span></b>. 2202 This will mean that the map points will be 0.5A apart along all three axial 2203 directions.</p> 2919 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select 2920 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2921 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2922 Calibri;mso-bidi-theme-font:minor-latin'>Compute/Fourier map</span></b> from 2923 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2924 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2925 Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> menu. A map will 2926 immediately be calculated via fast Fourier transform techniques. If the project 2927 is saved, this map will be included in the project file. The console gives a 2928 few lines of output:</p> 2929 2930 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 2931 2932 <p class=MsoListParagraphCxSpMiddle><span style='font-size:8.0pt;font-family: 2933 "Courier New"'>Fourier map time: 0.0470 no. elements: 30720<o:p></o:p></span></p> 2934 2935 <p class=MsoListParagraphCxSpMiddle><span style='font-size:8.0pt;font-family: 2936 "Courier New"'>Fobs computed: <span class=SpellE>rhomax</span> = 3.017 <span 2937 class=SpellE>rhomin</span> = -0.437 sigma = 0.285<o:p></o:p></span></p> 2938 2939 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 2940 2941 <p class=MsoListParagraphCxSpMiddle><span class=GramE>and</span> the plot shows 2942 the structure (4 atoms) and a green dot which is the highest density point in 2943 the map. NB: it might be hidden underneath at atom.</p> 2204 2944 2205 2945 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span 2206 2946 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 2207 2947 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select 2208 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2209 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2210 minor-latin'>Compute/Fourier map</span></b> from the <b style='mso-bidi-font-weight: 2211 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 2212 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> 2213 menu. A map will immediately be calculated via fast Fourier transform 2214 techniques. If the project is saved, this map will be included in the project 2215 file. The console gives a few lines of output:</p> 2216 2217 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 2218 2219 <p class=MsoListParagraphCxSpMiddle><span style='font-size:8.0pt;font-family: 2220 "Courier New"'>Fourier map time: 0.0500 no. elements: 25920<br> 2221 Fobs computed: <span class=SpellE>rhomax</span> = 3.239 <span class=SpellE>rhomin</span> 2222 = -0.474 sigma = 0.295 <o:p></o:p></span></p> 2223 2224 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 2225 2226 <p class=MsoListParagraphCxSpMiddle><span class=GramE>and</span> the plot shows 2227 the structure (4 atoms) and a blue dot which is the highest density point in 2228 the map. <b style='mso-bidi-font-weight:normal'>NB</b>: it might be hidden 2229 underneath at atom.</p> 2230 2231 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span 2232 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 2233 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select 2234 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2235 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2236 minor-latin'>Draw Options</span></b> in the <b style='mso-bidi-font-weight: 2237 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 2238 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase 2239 data for PbSO4</span></b> window. Note the additional controls that have 2240 appeared</p> 2948 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2949 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2950 Calibri;mso-bidi-theme-font:minor-latin'>Draw Options</span></b> in the <b 2951 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2952 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2953 Calibri;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b> 2954 window. Note the additional controls that have appeared</p> 2241 2955 2242 2956 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2243 id="Picture_x0020_ 13" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:274.5pt;2244 height: 296.25pt;visibility:visible;mso-wrap-style:square'>2957 id="Picture_x0020_27" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:292.5pt; 2958 height:363pt;visibility:visible;mso-wrap-style:square'> 2245 2959 <v:imagedata src="Combined%20refinement_files/image013.png" o:title=""/> 2246 </v:shape><![endif]--><![if !vml]><img border=0 width=366 height=3952247 src="Combined%20refinement_files/image013.png" v:shapes="Picture_x0020_ 13"><![endif]></span></p>2960 </v:shape><![endif]--><![if !vml]><img width=390 height=484 2961 src="Combined%20refinement_files/image013.png" v:shapes="Picture_x0020_27"><![endif]></span></p> 2248 2962 2249 2963 <p class=MsoListParagraphCxSpMiddle>You can lower the contour level and then 2250 rotate the drawing around (hold down left mouse button or the mouse wheel) to 2251 see the neutron scattering density. It helps to reduce the van der Waals scale 2252 tosee the density underneath the atoms. You can also slide the structure (hold2964 rotate the drawing around (hold down left mouse button or the mouse wheel) to see 2965 the neutron scattering density. It helps to reduce the van der Waals scale to 2966 see the density underneath the atoms. You can also slide the structure (hold 2253 2967 down right mouse button) to put it where the density is drawn and turning the 2254 2968 mouse wheel controls the camera distance (e.g. zoom).</p> 2255 2256 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'>2257 <img border=0 width=620 height=5342258 src="Combined%20refinement_files/image015.jpg" v:shapes="Picture_x0020_14"></span></p>2259 2969 2260 2970 <p class=MsoListParagraphCxSpMiddle>Notice that the density (size of point … … 2264 2974 2265 2975 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span 2266 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'> 6.<span2976 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 2267 2977 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Now 2268 2978 lets try the same thing for the x-ray data. Select the <b style='mso-bidi-font-weight: 2269 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 2270 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> 2271 tab in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2272 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2273 minor-latin'>Phase data for PbSO4</span></b> window. Choose <b 2274 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2275 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2276 minor-latin'>PWDR PBSO4.XRA: BANK1</span></b> for the <b style='mso-bidi-font-weight: 2277 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 2278 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Reflection 2279 set</span></b>. Then select <b style='mso-bidi-font-weight:normal'><span 2280 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 2281 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Fourier 2282 map</span></b> from the <b style='mso-bidi-font-weight:normal'><span 2283 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 2284 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> 2285 menu. A map will be immediately calculated; this will replace the neutron map 2286 with the newly made x-ray map. If the project is saved then this map will be in 2287 the project. The plot will be redrawn showing the atoms and a small blue dot.</p> 2979 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2980 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 2981 mso-bidi-theme-font:minor-latin'>General</span></b> tab in <b style='mso-bidi-font-weight: 2982 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2983 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 2984 mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b> window. Choose 2985 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2986 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2987 Calibri;mso-bidi-theme-font:minor-latin'>PWDR PBSO4.XRA: BANK1</span></b> for 2988 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2989 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2990 Calibri;mso-bidi-theme-font:minor-latin'>Reflection set</span></b>. Then select 2991 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2992 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2993 Calibri;mso-bidi-theme-font:minor-latin'>Compute/Fourier map</span></b> from 2994 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2995 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2996 Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> menu. A map will be 2997 immediately calculated; this will replace the neutron map with the newly made 2998 x-ray map. If the project is saved then this map will be in the project. The 2999 plot will be redrawn showing the atoms and a small green dot.</p> 2288 3000 2289 3001 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span 2290 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'> 7.<span3002 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span 2291 3003 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Again 2292 select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2293 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2294 minor-latin'>Draw Options</span></b> tab, adjust the <b style='mso-bidi-font-weight: 2295 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 2296 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Contour 2297 level</span></b> and move the drawing around to your liking.</p> 2298 2299 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'> 2300 <img border=0 width=620 height=532 2301 src="Combined%20refinement_files/image017.jpg" v:shapes="Picture_x0020_15"></span></p> 3004 select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 3005 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 3006 Calibri;mso-bidi-theme-font:minor-latin'>Draw Options</span></b> tab, adjust 3007 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 3008 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 3009 Calibri;mso-bidi-theme-font:minor-latin'>Contour level</span></b> and move the 3010 drawing around to your liking.</p> 2302 3011 2303 3012 <p class=MsoListParagraphCxSpMiddle>This time only the <span class=SpellE>Pb</span> 2304 3013 atoms can be seen in the density map, the S atoms are barely visible at the 2305 lowe st contour level setting and the O atoms areinvisible. This is also2306 expected based on the relative x-ray scattering power of these atoms; <span2307 class=SpellE>Pb</span> with 82 e<sup>-</sup> far <span class=SpellE>outscatters</span> 2308 S (16 e<sup>-</sup>)and O (8 e<sup>-</sup>).</p>3014 lower contour level setting and the O atoms are almost invisible. This is also 3015 expected based on the relative x-ray scattering power of these atoms; Pb with 3016 82 e<sup>-</sup> far <span class=SpellE>outscatters</span> S (16 e<sup>-</sup>) 3017 and O (8 e<sup>-</sup>).</p> 2309 3018 2310 3019 <p class=MsoListParagraphCxSpLast><o:p> </o:p></p> -
Tutorials/CWCombined/Combined refinement_files/filelist.xml
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