Changeset 1736
- Timestamp:
- Mar 18, 2015 11:12:58 AM (9 years ago)
- Location:
- Tutorials/CWNeutron
- Files:
-
- 19 edited
Legend:
- Unmodified
- Added
- Removed
-
Tutorials/CWNeutron/Neutron CW Powder Data.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-ansi-font-size:12.0pt; 696 1015 mso-bidi-font-size:12.0pt; 697 font-family:"Times New Roman", "serif";1016 font-family:"Times New Roman",serif; 698 1017 mso-ascii-font-family:"Times New Roman"; 699 1018 mso-fareast-font-family:"Times New Roman"; … … 726 1045 mso-ansi-font-size:8.0pt; 727 1046 mso-bidi-font-size:8.0pt; 728 font-family:"Tahoma", "sans-serif";1047 font-family:"Tahoma",sans-serif; 729 1048 mso-ascii-font-family:Tahoma; 730 1049 mso-fareast-font-family:"Times New Roman"; … … 741 1060 mso-ansi-font-size:8.0pt; 742 1061 mso-bidi-font-size:8.0pt; 743 font-family:"Tahoma", "sans-serif";1062 font-family:"Tahoma",sans-serif; 744 1063 mso-ascii-font-family:Tahoma; 745 1064 mso-fareast-font-family:"Times New Roman"; … … 759 1078 mso-ansi-font-size:10.0pt; 760 1079 mso-bidi-font-size:10.0pt; 761 font-family:"Calibri", "sans-serif";1080 font-family:"Calibri",sans-serif; 762 1081 mso-ascii-font-family:Calibri; 763 1082 mso-ascii-theme-font:minor-latin; … … 936 1255 mso-pagination:widow-orphan; 937 1256 font-size:10.0pt; 938 font-family:"Calibri", "sans-serif";1257 font-family:"Calibri",sans-serif; 939 1258 mso-ascii-font-family:Calibri; 940 1259 mso-ascii-theme-font:minor-latin; … … 956 1275 mso-pagination:widow-orphan; 957 1276 font-size:10.0pt; 958 font-family:"Calibri", "sans-serif";1277 font-family:"Calibri",sans-serif; 959 1278 mso-ascii-font-family:Calibri; 960 1279 mso-ascii-theme-font:minor-latin; … … 979 1298 980 1299 <p class=MsoNormal>In this tutorial you will refine the structure of yttrium 981 iron/aluminum garnet using constant wavelength neutron data. The structure is 982 cubic with four different atomic sites two of which are occupied by both iron 983 a nd aluminum. The data was taken on the D1a powder diffractometer at the ILL,1300 iron/aluminum garnet using constant wavelength neutron data. The structure is cubic 1301 with four different atomic sites two of which are occupied by both iron and 1302 aluminum. The data was taken on the D1a powder diffractometer at the ILL, 984 1303 Grenoble, France using 1.909Å wavelength neutrons.</p> 985 1304 986 <p class=MsoNormal>If you have not done so already, <a 987 href="Starting%20GSAS.htm">start GSAS-II</a>.</p> 1305 <p class=MsoNormal>If you have not done so already, start GSAS-II.</p> 988 1306 989 1307 <h2>Step 1: read in the data file</h2> … … 992 1310 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 993 1311 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use 994 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1312 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 995 1313 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 996 1314 Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS file</span></b> … … 999 1317 GSAS (angles in <span class=SpellE>centidegrees</span>). Other submenu items 1000 1318 will read the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 1001 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1319 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1002 1320 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1003 1321 minor-latin'>cif</span></b></span> format or the <span class=SpellE><b 1004 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1322 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1005 1323 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1006 1324 Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles 1007 1325 in degrees) used by <span class=SpellE>Topas</span>, etc.<span 1008 1326 style='mso-spacerun:yes'> </span>Change the file directory to <b 1009 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1010 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1011 Calibri;mso-bidi-theme-font:minor-latin'> Exercises/garnet</span></b><span1012 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1327 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1328 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1329 Calibri;mso-bidi-theme-font:minor-latin'>exercises/<span class=SpellE>CWNeutron</span></span></b><span 1330 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1013 1331 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1014 1332 minor-latin'> to find the file; you will need to change the file type to <b … … 1020 1338 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select 1021 1339 the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 1022 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1023 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1024 minor-latin'>garnet.raw</span></b></span><span style='font-family:"Calibri", "sans-serif";1340 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1341 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1342 minor-latin'>garnet.raw</span></b></span><span style='font-family:"Calibri",sans-serif; 1025 1343 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1026 1344 Calibri;mso-bidi-theme-font:minor-latin'> data</span> file in the first dialog 1027 and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1345 and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1028 1346 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1029 1347 Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a 1030 1348 Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span 1031 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1349 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1032 1350 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1033 1351 minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span 1034 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1352 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1035 1353 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1036 1354 minor-latin'> this the file you want?</span></b> Press <span class=GramE><b 1037 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1355 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1038 1356 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1039 1357 Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to … … 1043 1361 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 1044 1362 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select 1045 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1363 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1046 1364 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1047 1365 Calibri;mso-bidi-theme-font:minor-latin'>inst_d1a.prm</span></b> instrument 1048 1366 parameter file in the second dialog and press <b style='mso-bidi-font-weight: 1049 normal'><span style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:1367 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1050 1368 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1051 1369 mso-bidi-theme-font:minor-latin'>Open</span></b>.</p> 1052 1370 1053 1371 <p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span 1054 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1372 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1055 1373 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1056 1374 minor-latin'>GSAS-II data tree</span></b> window will have several entries and … … 1077 1395 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/> 1078 1396 <o:lock v:ext="edit" aspectratio="t"/> 1079 </v:shapetype><v:shape id=" _x0000_i1045" type="#_x0000_t75" style='width:525pt;1080 height:450pt;visibility:visible;mso-wrap-style:square'>1397 </v:shapetype><v:shape id="Picture_x0020_22" o:spid="_x0000_i1046" type="#_x0000_t75" 1398 style='width:525pt;height:450pt;visibility:visible;mso-wrap-style:square'> 1081 1399 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image001.png" o:title=""/> 1082 </v:shape><![endif]--><![if !vml]><img border=0width=700 height=6001083 src="Neutron%20CW%20Powder%20Data_files/image001.png" v:shapes=" _x0000_i1045"><![endif]></span></p>1400 </v:shape><![endif]--><![if !vml]><img width=700 height=600 1401 src="Neutron%20CW%20Powder%20Data_files/image001.png" v:shapes="Picture_x0020_22"><![endif]></span></p> 1084 1402 1085 1403 <h2>Step 2: Create the phase</h2> … … 1088 1406 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 1089 1407 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use 1090 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1408 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1091 1409 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1092 1410 Calibri;mso-bidi-theme-font:minor-latin'>Data/Add phase</span></b> menu item to 1093 1411 begin creation of the new phase for this garnet; enter a phase name in the 1094 1412 dialog box, we assume <b style='mso-bidi-font-weight:normal'><span 1095 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1413 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1096 1414 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1097 1415 minor-latin'>garnet</span></b>.</p> … … 1101 1419 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>At 1102 1420 the bottom of the <b style='mso-bidi-font-weight:normal'><span 1103 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1421 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1104 1422 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1105 1423 minor-latin'>GSAS-II tree</span></b> find <b style='mso-bidi-font-weight:normal'><span 1106 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1424 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1107 1425 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1108 1426 minor-latin'>Phases</span></b> & click the <b style='mso-bidi-font-weight: 1109 normal'><span style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:1427 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1110 1428 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1111 1429 mso-bidi-theme-font:minor-latin'>+</span></b> box to expand it. Then click on <b 1112 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1430 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1113 1431 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1114 1432 Calibri;mso-bidi-theme-font:minor-latin'>garnet</span></b> to select it; the <b 1115 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1433 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1116 1434 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1117 1435 Calibri;mso-bidi-theme-font:minor-latin'>Phase data for garnet</span></b> 1118 window will appear and the <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1119 id="_x0000_i1044" type="#_x0000_t75" style='width:622.5pt;height:323.25pt; 1436 window will appear and the <b style='mso-bidi-font-weight:normal'><span 1437 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1438 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1439 minor-latin;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_23" 1440 o:spid="_x0000_i1045" type="#_x0000_t75" style='width:640.5pt;height:375pt; 1120 1441 visibility:visible;mso-wrap-style:square'> 1121 1442 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image002.png" o:title=""/> 1122 </v:shape><![endif]--><![if !vml]><img border=0 width=830 height=4311123 src="Neutron%20CW%20Powder%20Data_files/image002.png" v:shapes=" _x0000_i1044"><![endif]></span><b1124 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1443 </v:shape><![endif]--><![if !vml]><img width=854 height=500 1444 src="Neutron%20CW%20Powder%20Data_files/image002.png" v:shapes="Picture_x0020_23"><![endif]></span></b><b 1445 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1125 1446 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1126 1447 Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab is visible.</p> … … 1129 1450 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 1130 1451 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>The 1131 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1452 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1132 1453 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1133 1454 Calibri;mso-bidi-theme-font:minor-latin'>Phase type</span></b> is correctly set 1134 to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1455 to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1135 1456 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1136 1457 Calibri;mso-bidi-theme-font:minor-latin'>nuclear</span></b>; other options 1137 1458 will become valid in the future. Enter the space group <b style='mso-bidi-font-weight: 1138 normal'><span style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:1459 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1139 1460 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1140 1461 mso-bidi-theme-font:minor-latin'>I a 3 d</span></b> (spaces between axial 1141 1462 fields are required in GSAS-II) and press <b style='mso-bidi-font-weight:normal'><span 1142 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1463 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1143 1464 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1144 1465 minor-latin'>Enter</span></b>, the space group information window will appear</p> 1145 1466 1146 1467 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1147 id="Picture_x0020_ 3" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:333.75pt;1148 height: 355.5pt;visibility:visible;mso-wrap-style:square'>1468 id="Picture_x0020_24" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:259.5pt; 1469 height:275.25pt;visibility:visible;mso-wrap-style:square'> 1149 1470 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image003.png" o:title=""/> 1150 </v:shape><![endif]--><![if !vml]><img border=0 width=445 height=4741151 src="Neutron%20CW%20Powder%20Data_files/image003.png" v:shapes="Picture_x0020_ 3"><![endif]></span></p>1471 </v:shape><![endif]--><![if !vml]><img width=346 height=367 1472 src="Neutron%20CW%20Powder%20Data_files/image003.png" v:shapes="Picture_x0020_24"><![endif]></span></p> 1152 1473 1153 1474 <p class=MsoListParagraphCxSpMiddle>Press <b style='mso-bidi-font-weight:normal'><span 1154 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1475 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1155 1476 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1156 1477 minor-latin'>OK</span></b> to exit. The <b style='mso-bidi-font-weight:normal'><span 1157 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1478 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1158 1479 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1159 1480 minor-latin'>General</span></b> tab display will change (principally changes in … … 1164 1485 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Enter 1165 1486 the lattice parameter for garnet (a=<b style='mso-bidi-font-weight:normal'><span 1166 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1487 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1167 1488 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1168 1489 minor-latin'>12.19</span></b>) in the appropriate field and press <b 1169 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1490 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1170 1491 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1171 1492 Calibri;mso-bidi-theme-font:minor-latin'>Enter</span></b>. The display will … … 1175 1496 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 1176 1497 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Click 1177 on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1498 on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1178 1499 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1179 1500 Calibri;mso-bidi-theme-font:minor-latin'>Data</span></b> tab in the <b 1180 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1501 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1181 1502 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1182 1503 Calibri;mso-bidi-theme-font:minor-latin'>Phase data for garnet </span></b>window 1183 1504 and select <b style='mso-bidi-font-weight:normal'><span style='font-family: 1184 "Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:1505 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1185 1506 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add 1186 1507 powder histograms</span></b> in the menu for this window. A <b 1187 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1508 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1188 1509 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1189 1510 Calibri;mso-bidi-theme-font:minor-latin'>Use data</span></b> window will appear 1190 1511 with only one choice <b style='mso-bidi-font-weight:normal'><span 1191 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1512 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1192 1513 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1193 1514 minor-latin'>PWDR <span class=SpellE>garnet.raw</span>: BANK 1</span></b>. 1194 1515 Select it and press <b style='mso-bidi-font-weight:normal'><span 1195 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1516 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1196 1517 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1197 1518 minor-latin'>OK</span></b>. The <b style='mso-bidi-font-weight:normal'><span 1198 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1199 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1200 minor-latin'>Data</span></b> tab will change; press the <b style='mso-bidi-font-weight: 1201 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1202 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1203 mso-bidi-theme-font:minor-latin'>Show PWDR <span class=SpellE>garnet.raw</span>: 1204 BANK 1</span></b> check box; the window will change again</p> 1205 1206 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1207 id="Picture_x0020_24" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:480pt; 1208 height:370.5pt;visibility:visible;mso-wrap-style:square'> 1519 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1520 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1521 minor-latin'>Data</span></b> tab will change<br> 1522 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_27" 1523 o:spid="_x0000_i1043" type="#_x0000_t75" style='width:342.75pt;height:375pt; 1524 visibility:visible;mso-wrap-style:square'> 1209 1525 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image004.png" o:title=""/> 1210 </v:shape><![endif]--><![if !vml]><img border=0 width=640 height=494 1211 src="Neutron%20CW%20Powder%20Data_files/image004.png" v:shapes="Picture_x0020_24"><![endif]></span></p> 1212 1213 <p class=MsoListParagraphCxSpLast>Ive pulled down the bottom of the window to 1214 show the whole thing. This window is the home of parameters that are both phase 1215 and data set dependent. These include phase fraction, crystallite size, <span 1216 class=SpellE>mustrain</span> & preferred orientation. None of these are 1217 needed for this refinement so you can unclick the <b style='mso-bidi-font-weight: 1218 normal'>Show</b> check box.</p> 1219 1220 <h2><span class=GramE>Step 3.</span> Insert the atoms</h2> 1526 </v:shape><![endif]--><![if !vml]><img width=457 height=500 1527 src="Neutron%20CW%20Powder%20Data_files/image004.png" v:shapes="Picture_x0020_27"><![endif]></span></p> 1528 1529 <p class=MsoListParagraphCxSpLast>This window is the home of parameters that 1530 are both phase and data set dependent. These include phase fraction, 1531 crystallite size, <span class=SpellE>mustrain</span> & preferred 1532 orientation.</p> 1533 1534 <h2>Step 3. Insert the atoms</h2> 1221 1535 1222 1536 <p class=MsoNormal>Click on the <b style='mso-bidi-font-weight:normal'><span 1223 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1537 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1224 1538 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1225 1539 minor-latin'>Atoms</span></b> tab; this is where you will insert the atoms for … … 1431 1745 1432 1746 <p class=MsoNormal>To begin use the <b style='mso-bidi-font-weight:normal'><span 1433 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1747 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1434 1748 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1435 1749 minor-latin'>Edit/Append atom</span></b> in the menu on the <b 1436 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1750 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1437 1751 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1438 1752 Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab 6 times to create … … 1440 1754 1441 1755 <p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1442 id="Picture_x0020_6" o:spid="_x0000_i104 1" type="#_x0000_t75" style='width:525pt;1756 id="Picture_x0020_6" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt; 1443 1757 height:195pt;visibility:visible;mso-wrap-style:square'> 1444 1758 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image005.png" o:title=""/> 1445 </v:shape><![endif]--><![if !vml]><img border=0width=700 height=2601759 </v:shape><![endif]--><![if !vml]><img width=700 height=260 1446 1760 src="Neutron%20CW%20Powder%20Data_files/image005.png" v:shapes="Picture_x0020_6"><![endif]></span></p> 1447 1761 1448 1762 <p class=MsoNormal>Then for each atom to be inserted, double click on the <b 1449 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1763 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1450 1764 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1451 1765 Calibri;mso-bidi-theme-font:minor-latin'>H</span></b> in the <b 1452 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1766 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1453 1767 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1454 1768 Calibri;mso-bidi-theme-font:minor-latin'>Type</span></b> column; a Periodic … … 1456 1770 1457 1771 <p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1458 id="Picture_x0020_7" o:spid="_x0000_i104 0" type="#_x0000_t75" style='width:582pt;1772 id="Picture_x0020_7" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:582pt; 1459 1773 height:208.5pt;visibility:visible;mso-wrap-style:square'> 1460 1774 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image006.png" o:title=""/> 1461 </v:shape><![endif]--><![if !vml]><img border=0width=776 height=2781775 </v:shape><![endif]--><![if !vml]><img width=776 height=278 1462 1776 src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="Picture_x0020_7"><![endif]></span></p> 1463 1777 1464 1778 <p class=MsoNormal>Each element has a small pull down selection for the 1465 1779 possible valences (usually choose the zero one). Select <b style='mso-bidi-font-weight: 1466 normal'><span style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:1780 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1467 1781 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1468 1782 mso-bidi-theme-font:minor-latin'>Y</span></b>, the Table will vanish and the <b 1469 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1783 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1470 1784 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1471 1785 Calibri;mso-bidi-theme-font:minor-latin'>Name</span></b> and <b 1472 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1786 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1473 1787 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1474 1788 Calibri;mso-bidi-theme-font:minor-latin'>Type</span></b> for that atom will 1475 1789 change. Then enter the values for <b style='mso-bidi-font-weight:normal'><span 1476 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1790 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1477 1791 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1478 1792 minor-latin'>x</span></b>, <b style='mso-bidi-font-weight:normal'><span 1479 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1793 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1480 1794 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1481 1795 minor-latin'>y</span></b> and <b style='mso-bidi-font-weight:normal'><span 1482 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1796 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1483 1797 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1484 1798 minor-latin'>z</span></b>; you can use Tab to move to the next one. You may use 1485 1799 fractions for the atom coordinates (e.g. 1/4, 3/8). Do this for each atom in 1486 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1800 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1487 1801 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1488 1802 Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> table. You can leave 1489 1803 both <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 1490 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1804 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1491 1805 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1492 1806 minor-latin'>frac</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight: 1493 normal'><span style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:1807 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1494 1808 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1495 1809 mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> at the default values. … … 1497 1811 1498 1812 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1499 id=" Picture_x0020_26" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;1500 height:225pt;visibility:visible;mso-wrap-style:square'>1813 id="_x0000_i1040" type="#_x0000_t75" style='width:525pt;height:225pt; 1814 visibility:visible;mso-wrap-style:square'> 1501 1815 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image007.png" o:title=""/> 1502 </v:shape><![endif]--><![if !vml]><img border=0width=700 height=3001503 src="Neutron%20CW%20Powder%20Data_files/image007.png" v:shapes=" Picture_x0020_26"><![endif]></span><br1816 </v:shape><![endif]--><![if !vml]><img width=700 height=300 1817 src="Neutron%20CW%20Powder%20Data_files/image007.png" v:shapes="_x0000_i1040"><![endif]></span><br 1504 1818 clear=all> 1505 1819 You can now do your first Rietveld refinement on this problem. To do this, do <b 1506 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1820 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1507 1821 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1508 1822 Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> in the <b 1509 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1823 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1510 1824 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1511 1825 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> menu; a 1512 file dialog will ask you for a name for this project; you can change the 1513 directoryif you wish. We assume the name <b style='mso-bidi-font-weight:normal'><span1514 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1826 file dialog will ask you for a name for this project; you can change the directory 1827 if you wish. We assume the name <b style='mso-bidi-font-weight:normal'><span 1828 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1515 1829 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1516 1830 minor-latin'>YAG</span></b>; the current project will be saved as <span 1517 1831 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: 1518 "Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:1832 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1519 1833 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>YAG.gpx</span></b></span> 1520 1834 and the first backup file (<b style='mso-bidi-font-weight:normal'><span 1521 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1835 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1522 1836 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1523 1837 minor-latin'>YAG.bak0.gpx</span></b>) will also be created and then the 1524 1838 Rietveld refinement will be performed. By default, only the histogram scale 1525 1839 factor (found under <b style='mso-bidi-font-weight:normal'><span 1526 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1840 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1527 1841 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1528 1842 minor-latin'>Sample Parameters</span></b> for <b style='mso-bidi-font-weight: 1529 normal'><span style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:1843 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1530 1844 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1531 1845 mso-bidi-theme-font:minor-latin'>PWDR <span class=SpellE>garnet.raw</span>: 1532 1846 BANK1</span></b> in the <b style='mso-bidi-font-weight:normal'><span 1533 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;1847 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1534 1848 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1535 1849 minor-latin'>GSAS-II data tree</span></b>) and 3 background coefficients are … … 1537 1851 1538 1852 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1539 id="Picture_x0020_ 27" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt;1540 height: 450pt;visibility:visible;mso-wrap-style:square'>1853 id="Picture_x0020_30" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt; 1854 height:375.75pt;visibility:visible;mso-wrap-style:square'> 1541 1855 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image008.png" o:title=""/> 1542 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=6001543 src="Neutron%20CW%20Powder%20Data_files/image008.png" v:shapes="Picture_x0020_ 27"><![endif]></span></p>1856 </v:shape><![endif]--><![if !vml]><img width=700 height=501 1857 src="Neutron%20CW%20Powder%20Data_files/image008.png" v:shapes="Picture_x0020_30"><![endif]></span></p> 1544 1858 1545 1859 <p class=MsoNormal><span class=GramE>shows</span> a pretty poor fit (<span 1546 1860 class=SpellE>Rwp</span> ~33%) and details can be found in the <span 1547 1861 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: 1548 "Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:1862 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1549 1863 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span> 1550 1864 file. What appears to be in error includes some structural features (Id first 1551 1865 suspect site fractions for the Fe/Al sites) and something about the peak 1552 positions (lattice parameter & zero point). We can introduce all these 1553 parameters now.</p> 1866 positions (lattice parameter). We can introduce all these parameters now.</p> 1554 1867 1555 1868 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span 1556 1869 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 1557 1870 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Go 1558 to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1559 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1560 Calibri;mso-bidi-theme-font:minor-latin'>PWDR garnet.raw:BaNK1/Instrument 1561 Parameters</span></b> and check the <b style='mso-bidi-font-weight:normal'><span 1562 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1563 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1564 minor-latin'>Refine?</span></b> <span class=GramE>for</span> <b 1565 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1566 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1567 Calibri;mso-bidi-theme-font:minor-latin'>Zero.</span></b></p> 1871 to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1872 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1873 Calibri;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> and check <b 1874 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1875 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1876 Calibri;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> in the <b 1877 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1878 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1879 Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab.</p> 1568 1880 1569 1881 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span 1570 1882 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 1571 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Go 1572 to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1573 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1574 Calibri;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> and check <b 1575 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1576 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1577 Calibri;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> in the <b 1578 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1579 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1580 Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab.</p> 1883 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Next 1884 go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1885 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1886 Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> in the main <b 1887 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1888 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1889 Calibri;mso-bidi-theme-font:minor-latin'>Saving project as</span></b> list in 1890 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1891 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1892 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. You will 1893 see an empty window with 3 tabs; <b style='mso-bidi-font-weight:normal'><span 1894 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1895 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1896 minor-latin'>Phase constraints</span></b> is the one you want. Select <b 1897 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1898 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1899 Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add equivalence</span></b> from 1900 the menu. You will see the following new window</p> 1901 1902 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1903 id="Picture_x0020_31" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468.75pt; 1904 height:300pt;visibility:visible;mso-wrap-style:square'> 1905 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image009.png" o:title=""/> 1906 </v:shape><![endif]--><![if !vml]><img width=625 height=400 1907 src="Neutron%20CW%20Powder%20Data_files/image009.png" v:shapes="Picture_x0020_31"><![endif]></span></p> 1908 1909 <p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b 1910 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1911 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1912 Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:1 for Fe(2) 1913 </span></b> and 1914 press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1915 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1916 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>; a new window will 1917 appear</p> 1918 1919 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1920 id="Picture_x0020_32" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468.75pt; 1921 height:300pt;visibility:visible;mso-wrap-style:square'> 1922 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image010.png" o:title=""/> 1923 </v:shape><![endif]--><![if !vml]><img width=625 height=400 1924 src="Neutron%20CW%20Powder%20Data_files/image010.png" v:shapes="Picture_x0020_32"><![endif]></span></p> 1925 1926 <p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b 1927 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1928 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1929 Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:2 for Al(3)</span></b> and 1930 press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1931 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1932 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. That will form the 1933 first equivalence you need between the Fe and Al atoms that occupy the atom 1934 site at 0<span class=GramE>,0,0</span> in the cell. This shows up in the <b 1935 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1936 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1937 Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> window.</p> 1938 1939 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1940 id="Picture_x0020_34" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:262.5pt; 1941 height:181.5pt;visibility:visible;mso-wrap-style:square'> 1942 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image011.png" o:title=""/> 1943 </v:shape><![endif]--><![if !vml]><img width=350 height=242 1944 src="Neutron%20CW%20Powder%20Data_files/image011.png" v:shapes="Picture_x0020_34"><![endif]></span></p> 1945 1946 <p class=MsoListParagraphCxSpMiddle>Now do the same for the atoms <b 1947 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1948 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1949 Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:3 for Al(4)</span></b> and <b 1950 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1951 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1952 Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:4 for Fe(5)</span></b> to 1953 make that pair of atoms have the same <span class=SpellE>Uiso</span>.</p> 1581 1954 1582 1955 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span 1583 1956 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 1584 1957 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Next 1585 go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1586 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1587 Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> in the main <b 1588 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1589 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1590 Calibri;mso-bidi-theme-font:minor-latin'>Loaded Data</span></b> list in the <b 1591 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1592 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1593 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. You will 1594 see an empty window with 3 tabs; <span class=GramE><b style='mso-bidi-font-weight: 1595 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1958 select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1959 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1960 Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add constraint</span></b> from 1961 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1962 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1963 Calibri;mso-bidi-theme-font:minor-latin'>Phase Constraints</span></b> tab. A 1964 now familiar window will appear; select <b style='mso-bidi-font-weight:normal'><span 1965 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1966 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1967 minor-latin'>0:<span class=GramE>:Afrac:1</span> for Fe(2)</span></b> and press 1968 OK. Again you will see the same second window; select <b style='mso-bidi-font-weight: 1969 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1596 1970 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1597 mso-bidi-theme-font:minor-latin'>Phase constraints</span></b> is</span> the one 1598 you want. Select <b style='mso-bidi-font-weight:normal'><span style='font-family: 1599 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1600 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add 1601 equivalence</span></b> from the menu. You will see the following new window</p> 1971 mso-bidi-theme-font:minor-latin'>0:<span class=GramE>:Afrac:2</span> for Al(3)</span></b> 1972 and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1973 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1974 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. Do the same thing for <b 1975 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1976 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1977 Calibri;mso-bidi-theme-font:minor-latin'>0::Afrac:3 for Al(4)</span></b> you 1978 may have to scroll down the list to see this and <b style='mso-bidi-font-weight: 1979 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1980 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1981 mso-bidi-theme-font:minor-latin'>0::Afrac:4 for Fe(5)</span></b>. When done the 1982 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1983 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1984 Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> window should 1985 look like</p> 1602 1986 1603 1987 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1604 id="Picture_x0020_11" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:259.5pt; 1605 height:271.5pt;visibility:visible;mso-wrap-style:square'> 1606 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image009.png" o:title=""/> 1607 </v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362 1608 src="Neutron%20CW%20Powder%20Data_files/image009.png" v:shapes="Picture_x0020_11"><![endif]></span></p> 1609 1610 <p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b 1611 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1612 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1613 Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:1 for Fe(2)</span></b> and 1614 press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1615 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1616 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>; a new window will 1617 appear</p> 1618 1619 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1620 id="Picture_x0020_28" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:259.5pt; 1621 height:271.5pt;visibility:visible;mso-wrap-style:square'> 1622 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image010.png" o:title=""/> 1623 </v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362 1624 src="Neutron%20CW%20Powder%20Data_files/image010.png" v:shapes="Picture_x0020_28"><![endif]></span></p> 1625 1626 <p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b 1627 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1628 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1629 Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:2 for Al(3)</span></b> and 1630 press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1631 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1632 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. That will form the 1633 first equivalence you need between the Fe and Al atoms that occupy the atom 1634 site at 0<span class=GramE>,0,0</span> in the cell. This shows up in the <b 1635 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1636 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1637 Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> window.</p> 1638 1639 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1640 id="Picture_x0020_13" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:244.5pt; 1641 height:187.5pt;visibility:visible;mso-wrap-style:square'> 1642 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image011.png" o:title=""/> 1643 </v:shape><![endif]--><![if !vml]><img border=0 width=326 height=250 1644 src="Neutron%20CW%20Powder%20Data_files/image011.png" v:shapes="Picture_x0020_13"><![endif]></span></p> 1645 1646 <p class=MsoListParagraphCxSpMiddle>Now do the same for the atoms <b 1647 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1648 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1649 Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:3 for Al(4)</span></b> and <b 1650 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1651 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1652 Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:4 for Fe(5)</span></b> to 1653 make that pair of atoms have the same <span class=SpellE>Uiso</span>.</p> 1988 id="Picture_x0020_35" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:311.25pt; 1989 height:251.25pt;visibility:visible;mso-wrap-style:square'> 1990 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image012.png" o:title=""/> 1991 </v:shape><![endif]--><![if !vml]><img width=415 height=335 1992 src="Neutron%20CW%20Powder%20Data_files/image012.png" v:shapes="Picture_x0020_35"><![endif]></span></p> 1993 1994 <p class=MsoListParagraphCxSpMiddle>This process set the 1995 equivalences/constraints for the two Fe/Al sites in the garnet so that 1996 refinement of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 1997 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1998 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1999 minor-latin'>frac</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight: 2000 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2001 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 2002 mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> will succeed. GSAS-II constraints 2003 will correct the site fractions and <span class=SpellE>Uiso</span> values so 2004 that they conform to the constraints as written. You need not be concerned 2005 about their starting values beforehand. Also note the way each parameter was 2006 named; the general form is <b style='mso-bidi-font-weight:normal'><span 2007 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2008 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2009 minor-latin'>p<span class=GramE>:h:name:num</span></span></b> where <b 2010 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2011 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2012 Calibri;mso-bidi-theme-font:minor-latin'>p</span></b> is a phase number, <b 2013 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2014 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2015 Calibri;mso-bidi-theme-font:minor-latin'>h</span></b> is a histogram number, <b 2016 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2017 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2018 Calibri;mso-bidi-theme-font:minor-latin'>name</span></b> is the parameter name 2019 and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 2020 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2021 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2022 minor-latin'>num</span></b></span> is an optional number (e.g. an atom number).</p> 1654 2023 1655 2024 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span 1656 2025 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 1657 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Next1658 select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";1659 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:1660 Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add constraint</span></b> from1661 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";1662 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:1663 Calibri;mso-bidi-theme-font:minor-latin'>Phase Constraints</span></b> tab. A1664 now familiar window will appear; select <b style='mso-bidi-font-weight:normal'><span1665 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;1666 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:1667 minor-latin'>0:<span class=GramE>:Afrac:1</span> for Fe(2)</span></b> and press1668 OK. Again you will see the same second window; select <b style='mso-bidi-font-weight:1669 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:1670 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;1671 mso-bidi-theme-font:minor-latin'>0:<span class=GramE>:Afrac:2</span> for Al(3)</span></b>1672 and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";1673 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:1674 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. Do the same thing for <b1675 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";1676 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:1677 Calibri;mso-bidi-theme-font:minor-latin'>0::Afrac:3 for Al(4)</span></b> you1678 may have to scroll down the list to see this and <b style='mso-bidi-font-weight:1679 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:1680 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;1681 mso-bidi-theme-font:minor-latin'>0::Afrac:4 for Fe(5)</span></b>. When done the1682 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";1683 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:1684 Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> window should1685 look like</p>1686 1687 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape1688 id="Picture_x0020_14" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:309.75pt;1689 height:187.5pt;visibility:visible;mso-wrap-style:square'>1690 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image012.png" o:title=""/>1691 </v:shape><![endif]--><![if !vml]><img border=0 width=413 height=2501692 src="Neutron%20CW%20Powder%20Data_files/image012.png" v:shapes="Picture_x0020_14"><![endif]></span></p>1693 1694 <p class=MsoListParagraphCxSpMiddle>This process set the1695 equivalences/constraints for the two Fe/Al sites in the garnet so that refinement1696 of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span1697 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;1698 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:1699 minor-latin'>frac</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:1700 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:1701 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;1702 mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> will succeed. GSAS-II1703 constraints will correct the site fractions and <span class=SpellE>Uiso</span>1704 values so that they conform to the constraints as written. You need not be1705 concerned about their starting values beforehand. Also note the way each1706 parameter was named; the general form is <b style='mso-bidi-font-weight:normal'><span1707 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;1708 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:1709 minor-latin'>p<span class=GramE>:h:name:num</span></span></b> where <b1710 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";1711 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:1712 Calibri;mso-bidi-theme-font:minor-latin'>p</span></b> is a phase number, <b1713 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";1714 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:1715 Calibri;mso-bidi-theme-font:minor-latin'>h</span></b> is a histogram number, <b1716 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";1717 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:1718 Calibri;mso-bidi-theme-font:minor-latin'>name</span></b> is the parameter name1719 and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span1720 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;1721 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:1722 minor-latin'>num</span></b></span> is an optional number (e.g. an atom number).</p>1723 1724 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span1725 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span1726 2026 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Go 1727 to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";2027 to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1728 2028 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1729 2029 Calibri;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> item in the <b 1730 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";2030 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1731 2031 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1732 2032 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and 1733 2033 select the <b style='mso-bidi-font-weight:normal'><span style='font-family: 1734 "Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:2034 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1735 2035 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> 1736 2036 tab. Note the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 1737 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;2037 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1738 2038 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1739 2039 minor-latin'>frac</span></b></span> values are unchanged from what you 1740 originally entered. Dont <span class=GramE>worry,</span> they will be 1741 corrected in the next refinement. We now have to set the refinement of <span 1742 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: 1743 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1744 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>frac</span></b></span> 1745 for the Fe/Al sites. There are many ways to do <span class=GramE>this,</span> 1746 we will show you one method now. Select row <b style='mso-bidi-font-weight: 1747 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 2040 originally entered. Dont worry, they will be corrected in the next refinement. 2041 We now have to set the refinement of <span class=SpellE><b style='mso-bidi-font-weight: 2042 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1748 2043 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1749 mso-bidi-theme-font:minor-latin'>1</span></b> for <span class=GramE>Fe(</span>2) 1750 and then holding the Ctrl key down select rows <b style='mso-bidi-font-weight: 1751 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1752 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1753 mso-bidi-theme-font:minor-latin'>2-4</span></b>; they will appear all gray. 1754 Next select <b style='mso-bidi-font-weight:normal'><span style='font-family: 1755 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1756 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Edit/Set 1757 atom refinement flags</span></b> from the <b style='mso-bidi-font-weight:normal'><span 1758 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1759 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1760 minor-latin'>Atoms</span></b> menu; a new window will appear</p> 2044 mso-bidi-theme-font:minor-latin'>frac</span></b></span> for the Fe/Al sites. 2045 There are many ways to do this, we will show you one method now. Select row <b 2046 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2047 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2048 Calibri;mso-bidi-theme-font:minor-latin'>1</span></b> for Fe(2) and then 2049 holding the Ctrl key down select rows <b style='mso-bidi-font-weight:normal'><span 2050 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2051 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2052 minor-latin'>2-4</span></b>; they will appear all blue or gray. Next select <b 2053 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2054 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2055 Calibri;mso-bidi-theme-font:minor-latin'>Edit/Set atom refinement flags</span></b> 2056 from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2057 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2058 Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> menu; a new window 2059 will appear</p> 1761 2060 1762 2061 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1763 id="Picture_x0020_15" o:spid="_x0000_i103 3" type="#_x0000_t75" style='width:259.5pt;2062 id="Picture_x0020_15" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:259.5pt; 1764 2063 height:252pt;visibility:visible;mso-wrap-style:square'> 1765 2064 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image013.png" o:title=""/> 1766 </v:shape><![endif]--><![if !vml]><img border=0width=346 height=3362065 </v:shape><![endif]--><![if !vml]><img width=346 height=336 1767 2066 src="Neutron%20CW%20Powder%20Data_files/image013.png" v:shapes="Picture_x0020_15"><![endif]></span><span 1768 2067 style='mso-spacerun:yes'> </span></p> 1769 2068 1770 2069 <p class=MsoListParagraphCxSpMiddle>For now select <b style='mso-bidi-font-weight: 1771 normal'><span style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:2070 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1772 2071 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1773 2072 mso-bidi-theme-font:minor-latin'>F site fraction</span></b>. You could select 1774 all <span class=GramE>three,</span> GSAS-II would refine <span class=SpellE><b1775 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1776 m so-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:1777 Calibri;mso-bidi-theme-font:minor-latin'>frac</span></b></span> & <span2073 all three, GSAS-II would refine <span class=SpellE><b style='mso-bidi-font-weight: 2074 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2075 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 2076 mso-bidi-theme-font:minor-latin'>frac</span></b></span> & <span 1778 2077 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: 1779 "Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:2078 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1780 2079 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> 1781 2080 but not the coordinates as they are fixed as special positions in this case. 1782 The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";2081 The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1783 2082 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1784 2083 Calibri;mso-bidi-theme-font:minor-latin'>Atom</span></b> window will have an <b 1785 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";2084 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1786 2085 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1787 2086 Calibri;mso-bidi-theme-font:minor-latin'>F</span></b> in the refine column each … … 1789 2088 1790 2089 <p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1791 id="Picture_x0020_ 16" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;2090 id="Picture_x0020_36" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt; 1792 2091 height:225pt;visibility:visible;mso-wrap-style:square'> 1793 2092 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image014.png" o:title=""/> 1794 </v:shape><![endif]--><![if !vml]><img border=0width=700 height=3001795 src="Neutron%20CW%20Powder%20Data_files/image014.png" v:shapes="Picture_x0020_ 16"><![endif]></span><span2093 </v:shape><![endif]--><![if !vml]><img width=700 height=300 2094 src="Neutron%20CW%20Powder%20Data_files/image014.png" v:shapes="Picture_x0020_36"><![endif]></span><span 1796 2095 style='mso-spacerun:yes'> </span></p> 1797 2096 1798 2097 <p class=MsoNormal>You are now ready for your second Rietveld refinement; 1799 select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";1800 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1801 Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> from the1802 GSAS-II data tree window. There is now a much better fit with <span2098 select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2099 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2100 Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> (twice) from 2101 the GSAS-II data tree window. There is now a much better fit with <span 1803 2102 class=SpellE>Rwp</span> ~12% and a powder pattern that looks like</p> 1804 2103 1805 2104 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1806 id="Picture_x0020_29" o:spid="_x0000_i103 1" type="#_x0000_t75" style='width:525pt;2105 id="Picture_x0020_29" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt; 1807 2106 height:450pt;visibility:visible;mso-wrap-style:square'> 1808 2107 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image015.png" o:title=""/> 1809 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 1810 src="Neutron%20CW%20Powder%20Data_files/image015.png" v:shapes="Picture_x0020_29"><![endif]></span></p> 2108 </v:shape><![endif]--><![if !vml]><img width=700 height=600 2109 src="Neutron%20CW%20Powder%20Data_files/image015.png" v:shapes="Picture_x0020_29"><![endif]><!--[if gte vml 1]><v:shape 2110 id="Picture_x0020_37" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt; 2111 height:401.25pt;visibility:visible;mso-wrap-style:square'> 2112 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image016.png" o:title=""/> 2113 </v:shape><![endif]--><![if !vml]><img width=700 height=535 2114 src="Neutron%20CW%20Powder%20Data_files/image016.png" v:shapes="Picture_x0020_37"><![endif]></span></p> 1811 2115 1812 2116 <p class=MsoNormal>There appears to be some differences in peak intensities and … … 1814 2118 atom parameters (<span class=SpellE>Uiso</span> for each and the <span 1815 2119 class=GramE>O(</span>xyz) parameters. Go to <b style='mso-bidi-font-weight: 1816 normal'><span style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:2120 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1817 2121 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1818 2122 mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> and select the <b 1819 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";2123 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1820 2124 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1821 2125 Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p> 1822 2126 1823 2127 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1824 id="Picture_x0020_ 18" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;2128 id="Picture_x0020_38" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt; 1825 2129 height:225pt;visibility:visible;mso-wrap-style:square'> 1826 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image01 6.png" o:title=""/>1827 </v:shape><![endif]--><![if !vml]><img border=0width=700 height=3001828 src="Neutron%20CW%20Powder%20Data_files/image01 6.png" v:shapes="Picture_x0020_18"><![endif]></span></p>2130 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image017.png" o:title=""/> 2131 </v:shape><![endif]--><![if !vml]><img width=700 height=300 2132 src="Neutron%20CW%20Powder%20Data_files/image017.png" v:shapes="Picture_x0020_38"><![endif]></span></p> 1829 2133 1830 2134 <p class=MsoNormal>Notice that the <span class=SpellE><b style='mso-bidi-font-weight: 1831 normal'><span style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:2135 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1832 2136 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1833 2137 mso-bidi-theme-font:minor-latin'>frac</span></b></span> values for the Fe/Al 1834 2138 atoms now conform to the constraints. For each atom in turn, double click on 1835 2139 the refine box. A pull down list will appear, select <b style='mso-bidi-font-weight: 1836 normal'><span style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:2140 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1837 2141 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1838 2142 mso-bidi-theme-font:minor-latin'>U</span></b> for the Y atom, <b 1839 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";2143 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1840 2144 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1841 2145 Calibri;mso-bidi-theme-font:minor-latin'>FU</span></b> for Fe/Al atoms and <b 1842 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";2146 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1843 2147 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1844 2148 Calibri;mso-bidi-theme-font:minor-latin'>XU</span></b> for the O atom. Your … … 1846 2150 1847 2151 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1848 id="Picture_x0020_ 19" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;2152 id="Picture_x0020_39" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt; 1849 2153 height:225pt;visibility:visible;mso-wrap-style:square'> 1850 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image01 7.png" o:title=""/>1851 </v:shape><![endif]--><![if !vml]><img border=0width=700 height=3001852 src="Neutron%20CW%20Powder%20Data_files/image01 7.png" v:shapes="Picture_x0020_19"><![endif]></span></p>2154 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image018.png" o:title=""/> 2155 </v:shape><![endif]--><![if !vml]><img width=700 height=300 2156 src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_39"><![endif]></span></p> 1853 2157 1854 2158 <p class=MsoNormal><span class=GramE>when</span> done. Now you can do your 1855 2159 third Rietveld refinement; select <b style='mso-bidi-font-weight:normal'><span 1856 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;2160 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1857 2161 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1858 2162 minor-latin'>Calculate/Refine</span></b>. The resulting fit is</p> 1859 2163 1860 2164 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1861 id="Picture_x0020_ 30" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;1862 height:4 50pt;visibility:visible;mso-wrap-style:square'>1863 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image01 8.png" o:title=""/>1864 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=6001865 src="Neutron%20CW%20Powder%20Data_files/image01 8.png" v:shapes="Picture_x0020_30"><![endif]></span></p>2165 id="Picture_x0020_40" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt; 2166 height:401.25pt;visibility:visible;mso-wrap-style:square'> 2167 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image019.png" o:title=""/> 2168 </v:shape><![endif]--><![if !vml]><img width=700 height=535 2169 src="Neutron%20CW%20Powder%20Data_files/image019.png" v:shapes="Picture_x0020_40"><![endif]></span></p> 1866 2170 1867 2171 <p class=MsoNormal><span class=GramE>with</span> <span class=SpellE>Rwp</span> 1868 ~ 8%. There is still an apparent peak offset at the ends of the pattern and2172 ~10%. There is still an apparent peak offset at the ends of the pattern and 1869 2173 perhaps some misfit of the peak widths.</p> 1870 2174 1871 2175 <p class=MsoNormal>The latter are determined by the U, V & W parameters 1872 2176 found in the <b style='mso-bidi-font-weight:normal'><span style='font-family: 1873 "Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:2177 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1874 2178 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>PWDR <span 1875 2179 class=SpellE>garnet.raw</span>: BANK1/Instrument Parameters</span></b> window. 1876 2180 Go there and select their <b style='mso-bidi-font-weight:normal'><span 1877 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;2181 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1878 2182 mso-hansi-theme-font:minor-latin'>Refine?</span></b> <span class=GramE>flags</span>. 1879 2183 Next go to <b style='mso-bidi-font-weight:normal'><span style='font-family: 1880 "Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:2184 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1881 2185 minor-latin'>Sample Parameters</span></b>.</p> 1882 2186 1883 2187 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1884 id="Picture_x0020_ 21" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:225pt;1885 height:3 47.25pt;visibility:visible;mso-wrap-style:square'>1886 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image0 19.png" o:title=""/>1887 </v:shape><![endif]--><![if !vml]><img border=0 width=300 height=4631888 src="Neutron%20CW%20Powder%20Data_files/image0 19.png" v:shapes="Picture_x0020_21"><![endif]></span></p>2188 id="Picture_x0020_41" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:234pt; 2189 height:382.5pt;visibility:visible;mso-wrap-style:square'> 2190 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image020.png" o:title=""/> 2191 </v:shape><![endif]--><![if !vml]><img width=312 height=510 2192 src="Neutron%20CW%20Powder%20Data_files/image020.png" v:shapes="Picture_x0020_41"><![endif]></span></p> 1889 2193 1890 2194 <p class=MsoNormal>Notice that the Histogram scale factor is already being 1891 2195 refined. Now you will want to refine both <b style='mso-bidi-font-weight:normal'><span 1892 style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;2196 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1893 2197 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1894 2198 minor-latin'>Sample X displacement</span></b> and <b style='mso-bidi-font-weight: 1895 normal'><span style='font-family:"Calibri", "sans-serif";mso-ascii-theme-font:2199 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1896 2200 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1897 2201 mso-bidi-theme-font:minor-latin'>Sample Y displacement</span></b>. The values 1898 2202 will be in <span style='font-family:Symbol'>m</span>m if the <b 1899 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";2203 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1900 2204 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1901 2205 Calibri;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> is … … 1904 2208 1905 2209 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1906 id="Picture_x0020_ 22" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;1907 height:4 50pt;visibility:visible;mso-wrap-style:square'>1908 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image02 0.png" o:title=""/>1909 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=6001910 src="Neutron%20CW%20Powder%20Data_files/image02 0.png" v:shapes="Picture_x0020_22"><![endif]></span></p>2210 id="Picture_x0020_42" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt; 2211 height:401.25pt;visibility:visible;mso-wrap-style:square'> 2212 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image021.png" o:title=""/> 2213 </v:shape><![endif]--><![if !vml]><img width=700 height=535 2214 src="Neutron%20CW%20Powder%20Data_files/image021.png" v:shapes="Picture_x0020_42"><![endif]></span></p> 1911 2215 1912 2216 <p class=MsoNormal><span class=GramE>is</span> nearly perfect! <span 1913 class=SpellE>Rwp</span> = 4.87%. You can look at the <span class=SpellE><b1914 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";2217 class=SpellE>Rwp</span> = 5.18%. You can look at the <span class=SpellE><b 2218 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1915 2219 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1916 2220 Calibri;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span> output file … … 1918 2222 Ive pasted some of my results in below for you to compare.</p> 1919 2223 1920 <p class=MsoNormal><span style='font-family:"Courier New"'>Number of function 1921 calls: <span class=GramE>9<span style='mso-spacerun:yes'> </span>Number</span> 1922 of observations:<span style='mso-spacerun:yes'> </span>2677<span 1923 style='mso-spacerun:yes'> </span>Number of parameters:<span 1924 style='mso-spacerun:yes'> </span>20<o:p></o:p></span></p> 1925 1926 <p class=MsoNormal><span style='font-family:"Courier New"'><span 2224 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>Refinement 2225 results:<o:p></o:p></span></p> 2226 2227 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p> 2228 2229 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2230 style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>7<span 2231 style='mso-spacerun:yes'> </span>Number</span> of observations:<span 2232 style='mso-spacerun:yes'> </span>2677<span style='mso-spacerun:yes'> 2233 </span>Number of parameters:<span style='mso-spacerun:yes'> </span>20<o:p></o:p></span></p> 2234 2235 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 1927 2236 style='mso-spacerun:yes'> </span>Refinement time =<span 1928 style='mso-spacerun:yes'> </span> 2.802s,<span style='mso-spacerun:yes'>1929 </span>0. 934s/cycle, for 3cycles<o:p></o:p></span></p>1930 1931 <p class=MsoNormal><span style='font- family:"Courier New"'><span2237 style='mso-spacerun:yes'> </span>3.448s,<span style='mso-spacerun:yes'> 2238 </span>0.862s/cycle, for 4 cycles<o:p></o:p></span></p> 2239 2240 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 1932 2241 style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span> 1933 =<span style='mso-spacerun:yes'> </span>4.87%, chi**2 =<span 1934 style='mso-spacerun:yes'> </span>8893.61, reduced chi**2 =<span 1935 style='mso-spacerun:yes'> </span>3.35<o:p></o:p></span></p> 1936 1937 <p class=MsoNormal><span style='font-family:"Courier New"'> 1938 <o:p></o:p></span></p> 1939 1940 <p class=MsoNormal><span style='font-family:"Courier New"'>Atoms:<span 1941 style='mso-spacerun:yes'> </span><span 1942 style='mso-spacerun:yes'> </span><o:p></o:p></span></p> 1943 1944 <p class=MsoNormal><span style='font-family:"Courier New"'><span 2242 =<span style='mso-spacerun:yes'> </span>5.18%, chi**2 =<span 2243 style='mso-spacerun:yes'> </span>10072.9, reduced chi**2 =<span 2244 style='mso-spacerun:yes'> </span>3.79<o:p></o:p></span></p> 2245 2246 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p> 2247 2248 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>Variables 2249 generated by constraints<o:p></o:p></span></p> 2250 2251 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> 2252 2253 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2254 style='mso-spacerun:yes'> </span>name<span style='mso-spacerun:yes'> 2255 </span>:<span style='mso-spacerun:yes'> </span>0::AUiso:1<span 2256 style='mso-spacerun:yes'> </span>0::AUiso:3<span 2257 style='mso-spacerun:yes'> </span>0::A0<span 2258 style='mso-spacerun:yes'> </span>::constr0<span 2259 style='mso-spacerun:yes'> </span>::constr1<o:p></o:p></span></p> 2260 2261 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2262 style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span 2263 style='mso-spacerun:yes'> </span>0.0035<span 2264 style='mso-spacerun:yes'> </span>-0.0004<span 2265 style='mso-spacerun:yes'> </span>0.0067<span 2266 style='mso-spacerun:yes'> </span>-0.1083<span 2267 style='mso-spacerun:yes'> </span>-0.2843<o:p></o:p></span></p> 2268 2269 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2270 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2271 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 2272 </span>0.0006<span style='mso-spacerun:yes'> </span>0.0007<span 2273 style='mso-spacerun:yes'> </span>0.0000<span 2274 style='mso-spacerun:yes'> </span>0.0127<span 2275 style='mso-spacerun:yes'> </span>0.0104<o:p></o:p></span></p> 2276 2277 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> 2278 2279 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2280 style='mso-spacerun:yes'> </span>Phases:<o:p></o:p></span></p> 2281 2282 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2283 style='mso-spacerun:yes'> </span>Result for phase:<span 2284 style='mso-spacerun:yes'> </span>garnet<o:p></o:p></span></p> 2285 2286 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2287 style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <o:p></o:p></span></p> 2288 2289 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2290 style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span 2291 style='mso-spacerun:yes'> </span>A11<span 2292 style='mso-spacerun:yes'> </span>A22<span 2293 style='mso-spacerun:yes'> </span>A33<span 2294 style='mso-spacerun:yes'> </span>A12<span 2295 style='mso-spacerun:yes'> </span><span 2296 style='mso-spacerun:yes'> </span>A13<span 2297 style='mso-spacerun:yes'> </span>A23<o:p></o:p></span></p> 2298 2299 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2300 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span 2301 style='mso-spacerun:yes'> </span>0.006738782<span 2302 style='mso-spacerun:yes'> </span>0.006738782<span 2303 style='mso-spacerun:yes'> </span>0.006738782<span 2304 style='mso-spacerun:yes'> </span>0.000000000<span 2305 style='mso-spacerun:yes'> </span>0.000000000<span 2306 style='mso-spacerun:yes'> </span>0.000000000<o:p></o:p></span></p> 2307 2308 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2309 style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>esds</span></span><span 2310 class=GramE><span style='mso-spacerun:yes'> </span>:</span><span 2311 style='mso-spacerun:yes'> </span>0.000000268<span 2312 style='mso-spacerun:yes'> 2313 </span><o:p></o:p></span></p> 2314 2315 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2316 style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></p> 2317 2318 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2319 style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span 2320 style='mso-spacerun:yes'> </span>a<span 2321 style='mso-spacerun:yes'> </span>b<span 2322 style='mso-spacerun:yes'> </span>c<span 2323 style='mso-spacerun:yes'> </span>alpha<span 2324 style='mso-spacerun:yes'> </span>beta<span 2325 style='mso-spacerun:yes'> </span>gamma<span 2326 style='mso-spacerun:yes'> </span>Volume<o:p></o:p></span></p> 2327 2328 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2329 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span 2330 style='mso-spacerun:yes'> </span>12.181739<span style='mso-spacerun:yes'> 2331 </span>12.181739<span style='mso-spacerun:yes'> </span>12.181739<span 2332 style='mso-spacerun:yes'> </span>90.0000<span style='mso-spacerun:yes'> 2333 </span>90.0000<span style='mso-spacerun:yes'> </span>90.0000<span 2334 style='mso-spacerun:yes'> </span>1807.706<o:p></o:p></span></p> 2335 2336 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2337 style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>esds</span></span><span 2338 class=GramE><span style='mso-spacerun:yes'> </span>:</span><span 2339 style='mso-spacerun:yes'> </span>0.000242<span 2340 style='mso-spacerun:yes'> </span><span 2341 style='mso-spacerun:yes'> </span>0.036<o:p></o:p></span></p> 2342 2343 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> 2344 2345 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2346 style='mso-spacerun:yes'> </span>Atoms:<o:p></o:p></span></p> 2347 2348 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 1945 2349 style='mso-spacerun:yes'> </span><span class=GramE>name</span><span 1946 2350 style='mso-spacerun:yes'> </span>x<span style='mso-spacerun:yes'> … … 1948 2352 style='mso-spacerun:yes'> </span><span class=SpellE>frac</span><span 1949 2353 style='mso-spacerun:yes'> </span><span class=SpellE>Uiso</span><span 1950 style='mso-spacerun:yes'> </span><o:p></o:p></span></p> 1951 1952 <p class=MsoNormal><span style='font-family:"Courier New"'>------------------------------------------------------<o:p></o:p></span></p> 1953 1954 <p class=MsoNormal><span style='font-family:"Courier New"'><span 2354 style='mso-spacerun:yes'> </span>U11<span style='mso-spacerun:yes'> 2355 </span>U22<span style='mso-spacerun:yes'> </span>U33<span 2356 style='mso-spacerun:yes'> </span>U12<span style='mso-spacerun:yes'> 2357 </span>U13<span style='mso-spacerun:yes'> </span>U23<o:p></o:p></span></p> 2358 2359 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p> 2360 2361 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 1955 2362 style='mso-spacerun:yes'> </span><span class=GramE>Y(</span>1)<span 1956 style='mso-spacerun:yes'> </span>Y:<span 1957 style='mso-spacerun:yes'> </span><o:p></o:p></span></p> 1958 1959 <p class=MsoNormal><span style='font-family:"Courier New"'><span 2363 style='mso-spacerun:yes'> </span>Y:<o:p></o:p></span></p> 2364 2365 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 1960 2366 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span 1961 2367 style='mso-spacerun:yes'> </span>0.12500<span style='mso-spacerun:yes'> 1962 2368 </span>0.00000<span style='mso-spacerun:yes'> </span>0.25000<span 1963 style='mso-spacerun:yes'> </span>1.000 0.004 53<o:p></o:p></span></p>1964 1965 <p class=MsoNormal><span style='font- family:"Courier New"'><span2369 style='mso-spacerun:yes'> </span>1.000 0.00442<o:p></o:p></span></p> 2370 2371 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 1966 2372 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 1967 2373 style='mso-spacerun:yes'> </span>:<span 1968 style='mso-spacerun:yes'> </span><span 1969 style='mso-spacerun:yes'> </span>0.00033<o:p></o:p></span></p> 1970 1971 <p class=MsoNormal><span style='font-family:"Courier New"'><span 2374 style='mso-spacerun:yes'> </span>0.00035<o:p></o:p></span></p> 2375 2376 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 1972 2377 style='mso-spacerun:yes'> </span><span class=GramE>Fe(</span>2)<span 1973 style='mso-spacerun:yes'> </span>Fe:<span 1974 style='mso-spacerun:yes'> </span><o:p></o:p></span></p> 1975 1976 <p class=MsoNormal><span style='font-family:"Courier New"'><span 2378 style='mso-spacerun:yes'> </span>Fe:<o:p></o:p></span></p> 2379 2380 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 1977 2381 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span 1978 2382 style='mso-spacerun:yes'> </span>0.00000<span style='mso-spacerun:yes'> 1979 2383 </span>0.00000<span style='mso-spacerun:yes'> </span>0.00000<span 1980 style='mso-spacerun:yes'> </span>0.57 50.00347<o:p></o:p></span></p>1981 1982 <p class=MsoNormal><span style='font- family:"Courier New"'><span2384 style='mso-spacerun:yes'> </span>0.577 0.00347<o:p></o:p></span></p> 2385 2386 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 1983 2387 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 1984 2388 style='mso-spacerun:yes'> </span>:<span 1985 style='mso-spacerun:yes'> </span>0.00 8 0.00056<o:p></o:p></span></p>1986 1987 <p class=MsoNormal><span style='font- family:"Courier New"'><span2389 style='mso-spacerun:yes'> </span>0.009 0.00059<o:p></o:p></span></p> 2390 2391 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 1988 2392 style='mso-spacerun:yes'> </span><span class=GramE>Al(</span>3)<span 1989 style='mso-spacerun:yes'> </span>Al:<span 1990 style='mso-spacerun:yes'> </span><o:p></o:p></span></p> 1991 1992 <p class=MsoNormal><span style='font-family:"Courier New"'><span 2393 style='mso-spacerun:yes'> </span>Al:<o:p></o:p></span></p> 2394 2395 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 1993 2396 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span 1994 style='mso-spacerun:yes'> </span><span 1995 style='mso-spacerun:yes'> </span>0.00000<span style='mso-spacerun:yes'> 2397 style='mso-spacerun:yes'> </span>0.00000<span style='mso-spacerun:yes'> 1996 2398 </span>0.00000<span style='mso-spacerun:yes'> </span>0.00000<span 1997 style='mso-spacerun:yes'> </span>0.42 50.00347<o:p></o:p></span></p>1998 1999 <p class=MsoNormal><span style='font- family:"Courier New"'><span2399 style='mso-spacerun:yes'> </span>0.423 0.00347<o:p></o:p></span></p> 2400 2401 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2000 2402 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2001 2403 style='mso-spacerun:yes'> </span>:<span 2002 style='mso-spacerun:yes'> </span>0.00 8 0.00056<o:p></o:p></span></p>2003 2004 <p class=MsoNormal><span style='font- family:"Courier New"'><span2404 style='mso-spacerun:yes'> </span>0.009 0.00059<o:p></o:p></span></p> 2405 2406 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2005 2407 style='mso-spacerun:yes'> </span><span class=GramE>Al(</span>4)<span 2006 style='mso-spacerun:yes'> </span>Al:<span 2007 style='mso-spacerun:yes'> </span><o:p></o:p></span></p> 2008 2009 <p class=MsoNormal><span style='font-family:"Courier New"'><span 2408 style='mso-spacerun:yes'> </span>Al:<o:p></o:p></span></p> 2409 2410 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2010 2411 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span 2011 2412 style='mso-spacerun:yes'> </span>0.37500<span style='mso-spacerun:yes'> 2012 2413 </span>0.00000<span style='mso-spacerun:yes'> </span>0.25000<span 2013 style='mso-spacerun:yes'> </span>0.70 2-0.00021<o:p></o:p></span></p>2014 2015 <p class=MsoNormal><span style='font- family:"Courier New"'><span2414 style='mso-spacerun:yes'> </span>0.701-0.00041<o:p></o:p></span></p> 2415 2416 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2016 2417 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2017 2418 style='mso-spacerun:yes'> </span>:<span 2018 style='mso-spacerun:yes'> </span>0.007 0.000 69<o:p></o:p></span></p>2019 2020 <p class=MsoNormal><span style='font- family:"Courier New"'><span2419 style='mso-spacerun:yes'> </span>0.007 0.00074<o:p></o:p></span></p> 2420 2421 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2021 2422 style='mso-spacerun:yes'> </span><span class=GramE>Fe(</span>5)<span 2022 style='mso-spacerun:yes'> </span>Fe:<span 2023 style='mso-spacerun:yes'> </span><o:p></o:p></span></p> 2024 2025 <p class=MsoNormal><span style='font-family:"Courier New"'><span 2423 style='mso-spacerun:yes'> </span>Fe:<o:p></o:p></span></p> 2424 2425 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2026 2426 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span 2027 2427 style='mso-spacerun:yes'> </span>0.37500<span style='mso-spacerun:yes'> 2028 2428 </span>0.00000<span style='mso-spacerun:yes'> </span>0.25000<span 2029 style='mso-spacerun:yes'> </span>0.29 8-0.00021<o:p></o:p></span></p>2030 2031 <p class=MsoNormal><span style='font- family:"Courier New"'><span2429 style='mso-spacerun:yes'> </span>0.299-0.00041<o:p></o:p></span></p> 2430 2431 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2032 2432 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2033 2433 style='mso-spacerun:yes'> </span>:<span 2034 style='mso-spacerun:yes'> </span>0.007 0.000 69<o:p></o:p></span></p>2035 2036 <p class=MsoNormal><span style='font- family:"Courier New"'><span2434 style='mso-spacerun:yes'> </span>0.007 0.00074<o:p></o:p></span></p> 2435 2436 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2037 2437 style='mso-spacerun:yes'> </span><span class=GramE>O(</span>6)<span 2038 style='mso-spacerun:yes'> </span>O:<span 2039 style='mso-spacerun:yes'> </span><o:p></o:p></span></p> 2040 2041 <p class=MsoNormal><span style='font-family:"Courier New"'><span 2438 style='mso-spacerun:yes'> </span>O:<o:p></o:p></span></p> 2439 2440 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2042 2441 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span 2043 style='mso-spacerun:yes'> </span>-0.0294 0<span style='mso-spacerun:yes'>2044 </span>0.0539 1<span style='mso-spacerun:yes'> </span>0.15061<span2045 style='mso-spacerun:yes'> </span>1.000 0.004 96<o:p></o:p></span></p>2046 2047 <p class=MsoNormal><span style='font- family:"Courier New"'><span2442 style='mso-spacerun:yes'> </span>-0.02942<span style='mso-spacerun:yes'> 2443 </span>0.05390<span style='mso-spacerun:yes'> </span>0.15059<span 2444 style='mso-spacerun:yes'> </span>1.000 0.00472<o:p></o:p></span></p> 2445 2446 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2048 2447 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2049 2448 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 2050 </span>0.00005<span style='mso-spacerun:yes'> </span>0.00006<span 2051 style='mso-spacerun:yes'> </span>0.00006<span 2052 style='mso-spacerun:yes'> </span>0.00025<o:p></o:p></span></p> 2053 2054 <p class=MsoNormal><span style='font-family:"Courier New"'> 2055 <o:p></o:p></span></p> 2056 2057 <p class=MsoNormal><span style='font-family:"Courier New"'>Sample 2058 Parameters:<span 2059 style='mso-spacerun:yes'> 2060 </span><o:p></o:p></span></p> 2061 2062 <p class=MsoNormal><span style='font-family:"Courier New"'><span 2449 </span>0.00006<span style='mso-spacerun:yes'> </span>0.00006<span 2450 style='mso-spacerun:yes'> </span>0.00007<span 2451 style='mso-spacerun:yes'> </span>0.00027<o:p></o:p></span></p> 2452 2453 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> 2454 2455 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2456 style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'> </span><span 2457 class=GramE>garnet<span style='mso-spacerun:yes'> </span>in</span> 2458 histogram:<span style='mso-spacerun:yes'> </span>PWDR <span class=SpellE>garnet.raw</span> 2459 Bank 1<o:p></o:p></span></p> 2460 2461 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p> 2462 2463 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2464 style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 2.27%, 3.70% on 89 2465 reflections<o:p></o:p></span></p> 2466 2467 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2468 style='mso-spacerun:yes'> </span>Bragg intensity sum = 2.74e+05<o:p></o:p></span></p> 2469 2470 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> 2471 2472 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2473 style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 2474 </span>PWDR <span class=SpellE>garnet.raw</span> Bank <span class=GramE>1<span 2475 style='mso-spacerun:yes'> </span>histogram</span> Id:<span 2476 style='mso-spacerun:yes'> </span>0<o:p></o:p></span></p> 2477 2478 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p> 2479 2480 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2481 style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></p> 2482 2483 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2484 style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span> 2485 = 5.18% on 2677 observations in this histogram<o:p></o:p></span></p> 2486 2487 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2488 style='mso-spacerun:yes'> </span>Other residuals: R = 4.22%, <span 2489 class=SpellE>Rb</span> = 3.40%, <span class=SpellE>wRb</span> = 3.55% <span 2490 class=SpellE>wRmin</span> = 2.67%<o:p></o:p></span></p> 2491 2492 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2493 style='mso-spacerun:yes'> </span>Instrument type:<span 2494 style='mso-spacerun:yes'> </span>Debye-<span class=SpellE>Scherrer</span><o:p></o:p></span></p> 2495 2496 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> 2497 2498 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2499 style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></p> 2500 2501 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2063 2502 style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span 2064 2503 style='mso-spacerun:yes'> </span>Scale<span 2065 2504 style='mso-spacerun:yes'> </span>Absorption<span 2066 2505 style='mso-spacerun:yes'> </span><span class=SpellE>DisplaceX</span><span 2067 style='mso-spacerun:yes'> </span><span class=SpellE>DisplaceY</span><span 2068 style='mso-spacerun:yes'> </span><o:p></o:p></span></p> 2069 2070 <p class=MsoNormal><span style='font-family:"Courier New"'><span 2506 style='mso-spacerun:yes'> </span><span class=SpellE>DisplaceY</span><o:p></o:p></span></p> 2507 2508 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2071 2509 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span 2072 style='mso-spacerun:yes'> </span>6 09.7746<span2510 style='mso-spacerun:yes'> </span>612.9203<span 2073 2511 style='mso-spacerun:yes'> </span>0.0000<span 2074 style='mso-spacerun:yes'> </span>1759.4498<span 2075 style='mso-spacerun:yes'> </span>-2244.2982<span 2076 style='mso-spacerun:yes'> </span><o:p></o:p></span></p> 2077 2078 <p class=MsoNormal><span style='font-family:"Courier New"'><span 2512 style='mso-spacerun:yes'> </span>1242.4926<span 2513 style='mso-spacerun:yes'> </span>-2837.8867<o:p></o:p></span></p> 2514 2515 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2079 2516 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2080 2517 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 2081 </span>3.2463<span style='mso-spacerun:yes'> 2082 </span>50.3991<span style='mso-spacerun:yes'> </span>110.1830<span 2083 style='mso-spacerun:yes'> </span><o:p></o:p></span></p> 2084 2085 <p class=MsoNormal><span style='font-family:"Courier New"'><span 2086 style='mso-spacerun:yes'> 2087 </span><o:p></o:p></span></p> 2088 2089 <p class=MsoNormal><span style='font-family:"Courier New"'><span 2090 style='mso-spacerun:yes'> </span>Instrument Parameters:<span 2091 style='mso-spacerun:yes'> 2092 </span><o:p></o:p></span></p> 2093 2094 <p class=MsoNormal><span style='font-family:"Courier New"'><span 2518 </span>3.4719<span style='mso-spacerun:yes'> 2519 </span>53.7322<span style='mso-spacerun:yes'> </span>117.5487<o:p></o:p></span></p> 2520 2521 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> 2522 2523 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2524 style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p> 2525 2526 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2095 2527 style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span 2096 style='mso-spacerun:yes'> </span>Lam<span 2097 style='mso-spacerun:yes'> </span>Zero<span style='mso-spacerun:yes'> 2098 </span><span class=SpellE>Polariz</span>.<span 2099 style='mso-spacerun:yes'> </span>U<span 2528 style='mso-spacerun:yes'> </span>Lam<span style='mso-spacerun:yes'> 2529 </span><span class=SpellE>Polariz</span>.<span style='mso-spacerun:yes'> 2530 </span>SH/L<span style='mso-spacerun:yes'> </span>U<span 2100 2531 style='mso-spacerun:yes'> </span>V<span 2101 style='mso-spacerun:yes'> </span>W <o:p></o:p></span></p> 2102 2103 <p class=MsoNormal><span style='font-family:"Courier New"'><span 2532 style='mso-spacerun:yes'> </span>W<span 2533 style='mso-spacerun:yes'> </span>X<o:p></o:p></span></p> 2534 2535 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2104 2536 style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span 2105 style='mso-spacerun:yes'> </span>1.909000<span style='mso-spacerun:yes'> 2106 </span>-0.084918<span style='mso-spacerun:yes'> </span>0.000000<span 2107 style='mso-spacerun:yes'> </span>266.108676 -655.916341<span 2108 style='mso-spacerun:yes'> </span>585.853296 <o:p></o:p></span></p> 2109 2110 <p class=MsoNormal><span style='font-family:"Courier New"'><span 2537 style='mso-spacerun:yes'> </span>1.909000<span style='mso-spacerun:yes'> 2538 </span>0.000000<span style='mso-spacerun:yes'> </span>0.002000<span 2539 style='mso-spacerun:yes'> </span>258.609371 -645.406449<span 2540 style='mso-spacerun:yes'> </span>572.149553<span style='mso-spacerun:yes'> 2541 </span>0.000000<o:p></o:p></span></p> 2542 2543 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2111 2544 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2112 2545 style='mso-spacerun:yes'> </span>:<span 2113 style='mso-spacerun:yes'> </span>0.005611<span 2114 style='mso-spacerun:yes'> </span>3.981181<span 2115 style='mso-spacerun:yes'> </span>9.537597<span style='mso-spacerun:yes'> 2116 </span>5.489050 <o:p></o:p></span></p> 2546 style='mso-spacerun:yes'> 2547 </span>4.221864<span style='mso-spacerun:yes'> </span>10.112266<span 2548 style='mso-spacerun:yes'> </span>5.820126<span 2549 style='mso-spacerun:yes'> </span><o:p></o:p></span></p> 2550 2551 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> 2552 2553 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2554 style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p> 2555 2556 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2557 style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span 2558 style='mso-spacerun:yes'> </span>Y<span 2559 style='mso-spacerun:yes'> </span>Zero<o:p></o:p></span></p> 2560 2561 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2562 style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span 2563 style='mso-spacerun:yes'> </span>0.000000<span style='mso-spacerun:yes'> 2564 </span>-0.129218<o:p></o:p></span></p> 2565 2566 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2567 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2568 style='mso-spacerun:yes'> </span>:<span 2569 style='mso-spacerun:yes'> </span>0.005984<o:p></o:p></span></p> 2570 2571 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> 2572 2573 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2574 style='mso-spacerun:yes'> </span>Background function:<span 2575 style='mso-spacerun:yes'> </span><span class=SpellE>chebyschev</span><o:p></o:p></span></p> 2576 2577 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2578 style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span 2579 style='mso-spacerun:yes'> </span>121.3<span style='mso-spacerun:yes'> 2580 </span>-27.19<span style='mso-spacerun:yes'> </span>27.04<o:p></o:p></span></p> 2581 2582 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2583 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2584 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 2585 </span>0.2834<span style='mso-spacerun:yes'> </span>0.537<span 2586 style='mso-spacerun:yes'> </span>0.9925<o:p></o:p></span></p> 2587 2588 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2589 style='mso-spacerun:yes'> </span>Background sums: empirical 2.41e+04, Debye 0, 2590 peaks 0, Total 2.41e+04<o:p></o:p></span></p> 2117 2591 2118 2592 <p class=MsoNormal>A useful display to examine is given by selecting <b 2119 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri", "sans-serif";2593 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2120 2594 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 2121 2595 Calibri;mso-bidi-theme-font:minor-latin'>Covariance</span></b> in the GSAS-II … … 2123 2597 2124 2598 <p class=MsoNormal><span style='font-family:"Courier New";mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2125 id="Picture_x0020_ 23" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;2126 height:4 50pt;visibility:visible;mso-wrap-style:square'>2127 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image02 1.png" o:title=""/>2128 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=6002129 src="Neutron%20CW%20Powder%20Data_files/image02 1.png" v:shapes="Picture_x0020_23"><![endif]></span><span2599 id="Picture_x0020_43" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt; 2600 height:401.25pt;visibility:visible;mso-wrap-style:square'> 2601 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image022.png" o:title=""/> 2602 </v:shape><![endif]--><![if !vml]><img width=700 height=535 2603 src="Neutron%20CW%20Powder%20Data_files/image022.png" v:shapes="Picture_x0020_43"><![endif]></span><span 2130 2604 style='font-family:"Courier New"'><o:p></o:p></span></p> 2131 2605 2132 2606 <p class=MsoNormal>This is a graphical rendering of the variance-covariance 2133 matrix from the last refinement. This matrix is symmetric about the diagonal; 2134 movingyour cursor about it will display parameter names, values and <span2607 matrix from the last refinement. This matrix is symmetric about the diagonal; moving 2608 your cursor about it will display parameter names, values and <span 2135 2609 class=SpellE>esds</span> on the diagonal and the covariance between a pair of 2136 2610 parameters off the diagonal. Intense red or green indicates high covariance … … 2139 2613 for background parameters. You can change the color scheme, the default is <span 2140 2614 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: 2141 "Calibri", "sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:2615 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 2142 2616 minor-latin'>RdYlGn</span></b></span>. If during the course of one of your 2143 2617 refinements you see white bands in this display: that is the signature of some -
Tutorials/CWNeutron/Neutron CW Powder Data_files/filelist.xml
r1705 r1736 24 24 <o:File HRef="image020.png"/> 25 25 <o:File HRef="image021.png"/> 26 <o:File HRef="image022.png"/> 26 27 <o:File HRef="filelist.xml"/> 27 28 </xml>
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