source: Tutorials/LabData/Laboratory X.htm @ 4627

Last change on this file since 4627 was 4457, checked in by toby, 18 months ago

add data link to tutorials

  • Property svn:mime-type set to text/html
File size: 183.4 KB
Line 
1<html xmlns:v="urn:schemas-microsoft-com:vml"
2xmlns:o="urn:schemas-microsoft-com:office:office"
3xmlns:w="urn:schemas-microsoft-com:office:word"
4xmlns:m="http://schemas.microsoft.com/office/2004/12/omml"
5xmlns="http://www.w3.org/TR/REC-html40">
6
7<head>
8<meta http-equiv=Content-Type content="text/html; charset=windows-1252">
9<meta name=ProgId content=Word.Document>
10<meta name=Generator content="Microsoft Word 15">
11<meta name=Originator content="Microsoft Word 15">
12<link rel=File-List href="Laboratory%20X_files/filelist.xml">
13<link rel=Edit-Time-Data href="Laboratory%20X_files/editdata.mso">
14<!--[if !mso]>
15<style>
16v\:* {behavior:url(#default#VML);}
17o\:* {behavior:url(#default#VML);}
18w\:* {behavior:url(#default#VML);}
19.shape {behavior:url(#default#VML);}
20</style>
21<![endif]--><!--[if gte mso 9]><xml>
22 <o:DocumentProperties>
23  <o:Author>Von Dreele</o:Author>
24  <o:LastAuthor>vondreele</o:LastAuthor>
25  <o:Revision>23</o:Revision>
26  <o:TotalTime>1710</o:TotalTime>
27  <o:Created>2012-05-08T16:04:00Z</o:Created>
28  <o:LastSaved>2017-08-08T18:01:00Z</o:LastSaved>
29  <o:Pages>20</o:Pages>
30  <o:Words>3163</o:Words>
31  <o:Characters>18034</o:Characters>
32  <o:Company>Argonne National Laboratory</o:Company>
33  <o:Lines>150</o:Lines>
34  <o:Paragraphs>42</o:Paragraphs>
35  <o:CharactersWithSpaces>21155</o:CharactersWithSpaces>
36  <o:Version>16.00</o:Version>
37 </o:DocumentProperties>
38 <o:OfficeDocumentSettings>
39  <o:AllowPNG/>
40 </o:OfficeDocumentSettings>
41</xml><![endif]-->
42<link rel=themeData href="Laboratory%20X_files/themedata.thmx">
43<link rel=colorSchemeMapping href="Laboratory%20X_files/colorschememapping.xml">
44<!--[if gte mso 9]><xml>
45 <w:WordDocument>
46  <w:View>Print</w:View>
47  <w:Zoom>156</w:Zoom>
48  <w:SpellingState>Clean</w:SpellingState>
49  <w:GrammarState>Clean</w:GrammarState>
50  <w:TrackMoves>false</w:TrackMoves>
51  <w:TrackFormatting/>
52  <w:PunctuationKerning/>
53  <w:ValidateAgainstSchemas/>
54  <w:SaveIfXMLInvalid>false</w:SaveIfXMLInvalid>
55  <w:IgnoreMixedContent>false</w:IgnoreMixedContent>
56  <w:AlwaysShowPlaceholderText>false</w:AlwaysShowPlaceholderText>
57  <w:DoNotPromoteQF/>
58  <w:LidThemeOther>EN-US</w:LidThemeOther>
59  <w:LidThemeAsian>X-NONE</w:LidThemeAsian>
60  <w:LidThemeComplexScript>X-NONE</w:LidThemeComplexScript>
61  <w:Compatibility>
62   <w:BreakWrappedTables/>
63   <w:SnapToGridInCell/>
64   <w:WrapTextWithPunct/>
65   <w:UseAsianBreakRules/>
66   <w:DontGrowAutofit/>
67   <w:SplitPgBreakAndParaMark/>
68   <w:EnableOpenTypeKerning/>
69   <w:DontFlipMirrorIndents/>
70   <w:OverrideTableStyleHps/>
71  </w:Compatibility>
72  <w:BrowserLevel>MicrosoftInternetExplorer4</w:BrowserLevel>
73  <m:mathPr>
74   <m:mathFont m:val="Cambria Math"/>
75   <m:brkBin m:val="before"/>
76   <m:brkBinSub m:val="&#45;-"/>
77   <m:smallFrac m:val="off"/>
78   <m:dispDef/>
79   <m:lMargin m:val="0"/>
80   <m:rMargin m:val="0"/>
81   <m:defJc m:val="centerGroup"/>
82   <m:wrapIndent m:val="1440"/>
83   <m:intLim m:val="subSup"/>
84   <m:naryLim m:val="undOvr"/>
85  </m:mathPr></w:WordDocument>
86</xml><![endif]--><!--[if gte mso 9]><xml>
87 <w:LatentStyles DefLockedState="false" DefUnhideWhenUsed="false"
88  DefSemiHidden="false" DefQFormat="false" DefPriority="99"
89  LatentStyleCount="371">
90  <w:LsdException Locked="false" Priority="0" QFormat="true" Name="Normal"/>
91  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 1"/>
92  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
93   UnhideWhenUsed="true" QFormat="true" Name="heading 2"/>
94  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
95   UnhideWhenUsed="true" QFormat="true" Name="heading 3"/>
96  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
97   UnhideWhenUsed="true" QFormat="true" Name="heading 4"/>
98  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
99   UnhideWhenUsed="true" QFormat="true" Name="heading 5"/>
100  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
101   UnhideWhenUsed="true" QFormat="true" Name="heading 6"/>
102  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
103   UnhideWhenUsed="true" QFormat="true" Name="heading 7"/>
104  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
105   UnhideWhenUsed="true" QFormat="true" Name="heading 8"/>
106  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
107   UnhideWhenUsed="true" QFormat="true" Name="heading 9"/>
108  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
109   Name="index 1"/>
110  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
111   Name="index 2"/>
112  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
113   Name="index 3"/>
114  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
115   Name="index 4"/>
116  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
117   Name="index 5"/>
118  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
119   Name="index 6"/>
120  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
121   Name="index 7"/>
122  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
123   Name="index 8"/>
124  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
125   Name="index 9"/>
126  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
127   UnhideWhenUsed="true" Name="toc 1"/>
128  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
129   UnhideWhenUsed="true" Name="toc 2"/>
130  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
131   UnhideWhenUsed="true" Name="toc 3"/>
132  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
133   UnhideWhenUsed="true" Name="toc 4"/>
134  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
135   UnhideWhenUsed="true" Name="toc 5"/>
136  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
137   UnhideWhenUsed="true" Name="toc 6"/>
138  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
139   UnhideWhenUsed="true" Name="toc 7"/>
140  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
141   UnhideWhenUsed="true" Name="toc 8"/>
142  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
143   UnhideWhenUsed="true" Name="toc 9"/>
144  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
145   Name="Normal Indent"/>
146  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
147   Name="footnote text"/>
148  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
149   Name="annotation text"/>
150  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
151   Name="header"/>
152  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
153   Name="footer"/>
154  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
155   Name="index heading"/>
156  <w:LsdException Locked="false" Priority="35" SemiHidden="true"
157   UnhideWhenUsed="true" QFormat="true" Name="caption"/>
158  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
159   Name="table of figures"/>
160  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
161   Name="envelope address"/>
162  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
163   Name="envelope return"/>
164  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
165   Name="footnote reference"/>
166  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
167   Name="annotation reference"/>
168  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
169   Name="line number"/>
170  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
171   Name="page number"/>
172  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
173   Name="endnote reference"/>
174  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
175   Name="endnote text"/>
176  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
177   Name="table of authorities"/>
178  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
179   Name="macro"/>
180  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
181   Name="toa heading"/>
182  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
183   Name="List"/>
184  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
185   Name="List Bullet"/>
186  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
187   Name="List Number"/>
188  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
189   Name="List 2"/>
190  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
191   Name="List 3"/>
192  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
193   Name="List 4"/>
194  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
195   Name="List 5"/>
196  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
197   Name="List Bullet 2"/>
198  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
199   Name="List Bullet 3"/>
200  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
201   Name="List Bullet 4"/>
202  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
203   Name="List Bullet 5"/>
204  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
205   Name="List Number 2"/>
206  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
207   Name="List Number 3"/>
208  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
209   Name="List Number 4"/>
210  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
211   Name="List Number 5"/>
212  <w:LsdException Locked="false" Priority="10" QFormat="true" Name="Title"/>
213  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
214   Name="Closing"/>
215  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
216   Name="Signature"/>
217  <w:LsdException Locked="false" Priority="1" SemiHidden="true"
218   UnhideWhenUsed="true" Name="Default Paragraph Font"/>
219  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
220   Name="Body Text"/>
221  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
222   Name="Body Text Indent"/>
223  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
224   Name="List Continue"/>
225  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
226   Name="List Continue 2"/>
227  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
228   Name="List Continue 3"/>
229  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
230   Name="List Continue 4"/>
231  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
232   Name="List Continue 5"/>
233  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
234   Name="Message Header"/>
235  <w:LsdException Locked="false" Priority="11" QFormat="true" Name="Subtitle"/>
236  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
237   Name="Salutation"/>
238  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
239   Name="Date"/>
240  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
241   Name="Body Text First Indent"/>
242  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
243   Name="Body Text First Indent 2"/>
244  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
245   Name="Note Heading"/>
246  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
247   Name="Body Text 2"/>
248  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
249   Name="Body Text 3"/>
250  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
251   Name="Body Text Indent 2"/>
252  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
253   Name="Body Text Indent 3"/>
254  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
255   Name="Block Text"/>
256  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
257   Name="Hyperlink"/>
258  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
259   Name="FollowedHyperlink"/>
260  <w:LsdException Locked="false" Priority="22" QFormat="true" Name="Strong"/>
261  <w:LsdException Locked="false" Priority="20" QFormat="true" Name="Emphasis"/>
262  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
263   Name="Document Map"/>
264  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
265   Name="Plain Text"/>
266  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
267   Name="E-mail Signature"/>
268  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
269   Name="HTML Top of Form"/>
270  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
271   Name="HTML Bottom of Form"/>
272  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
273   Name="Normal (Web)"/>
274  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
275   Name="HTML Acronym"/>
276  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
277   Name="HTML Address"/>
278  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
279   Name="HTML Cite"/>
280  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
281   Name="HTML Code"/>
282  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
283   Name="HTML Definition"/>
284  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
285   Name="HTML Keyboard"/>
286  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
287   Name="HTML Preformatted"/>
288  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
289   Name="HTML Sample"/>
290  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
291   Name="HTML Typewriter"/>
292  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
293   Name="HTML Variable"/>
294  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
295   Name="Normal Table"/>
296  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
297   Name="annotation subject"/>
298  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
299   Name="No List"/>
300  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
301   Name="Outline List 1"/>
302  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
303   Name="Outline List 2"/>
304  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
305   Name="Outline List 3"/>
306  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
307   Name="Table Simple 1"/>
308  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
309   Name="Table Simple 2"/>
310  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
311   Name="Table Simple 3"/>
312  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
313   Name="Table Classic 1"/>
314  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
315   Name="Table Classic 2"/>
316  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
317   Name="Table Classic 3"/>
318  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
319   Name="Table Classic 4"/>
320  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
321   Name="Table Colorful 1"/>
322  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
323   Name="Table Colorful 2"/>
324  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
325   Name="Table Colorful 3"/>
326  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
327   Name="Table Columns 1"/>
328  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
329   Name="Table Columns 2"/>
330  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
331   Name="Table Columns 3"/>
332  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
333   Name="Table Columns 4"/>
334  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
335   Name="Table Columns 5"/>
336  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
337   Name="Table Grid 1"/>
338  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
339   Name="Table Grid 2"/>
340  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
341   Name="Table Grid 3"/>
342  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
343   Name="Table Grid 4"/>
344  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
345   Name="Table Grid 5"/>
346  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
347   Name="Table Grid 6"/>
348  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
349   Name="Table Grid 7"/>
350  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
351   Name="Table Grid 8"/>
352  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
353   Name="Table List 1"/>
354  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
355   Name="Table List 2"/>
356  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
357   Name="Table List 3"/>
358  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
359   Name="Table List 4"/>
360  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
361   Name="Table List 5"/>
362  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
363   Name="Table List 6"/>
364  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
365   Name="Table List 7"/>
366  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
367   Name="Table List 8"/>
368  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
369   Name="Table 3D effects 1"/>
370  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
371   Name="Table 3D effects 2"/>
372  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
373   Name="Table 3D effects 3"/>
374  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
375   Name="Table Contemporary"/>
376  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
377   Name="Table Elegant"/>
378  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
379   Name="Table Professional"/>
380  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
381   Name="Table Subtle 1"/>
382  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
383   Name="Table Subtle 2"/>
384  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
385   Name="Table Web 1"/>
386  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
387   Name="Table Web 2"/>
388  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
389   Name="Table Web 3"/>
390  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
391   Name="Balloon Text"/>
392  <w:LsdException Locked="false" Priority="59" Name="Table Grid"/>
393  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
394   Name="Table Theme"/>
395  <w:LsdException Locked="false" SemiHidden="true" Name="Placeholder Text"/>
396  <w:LsdException Locked="false" Priority="1" QFormat="true" Name="No Spacing"/>
397  <w:LsdException Locked="false" Priority="60" Name="Light Shading"/>
398  <w:LsdException Locked="false" Priority="61" Name="Light List"/>
399  <w:LsdException Locked="false" Priority="62" Name="Light Grid"/>
400  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1"/>
401  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2"/>
402  <w:LsdException Locked="false" Priority="65" Name="Medium List 1"/>
403  <w:LsdException Locked="false" Priority="66" Name="Medium List 2"/>
404  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1"/>
405  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2"/>
406  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3"/>
407  <w:LsdException Locked="false" Priority="70" Name="Dark List"/>
408  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading"/>
409  <w:LsdException Locked="false" Priority="72" Name="Colorful List"/>
410  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/>
411  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
412  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
413  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
414  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
415  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
416  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
417  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
418  <w:LsdException Locked="false" Priority="34" QFormat="true"
419   Name="List Paragraph"/>
420  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
421  <w:LsdException Locked="false" Priority="30" QFormat="true"
422   Name="Intense Quote"/>
423  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
424  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
425  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
426  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
427  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
428  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
429  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
430  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
431  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
432  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
433  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
434  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
435  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
436  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
437  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
438  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
439  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
440  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
441  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
442  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
443  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
444  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
445  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
446  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
447  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
448  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
449  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
450  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
451  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
452  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
453  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
454  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
455  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
456  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
457  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
458  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
459  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
460  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
461  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
462  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
463  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
464  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
465  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
466  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
467  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
468  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
469  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
470  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
471  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
472  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
473  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
474  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
475  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
476  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
477  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
478  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
479  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
480  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
481  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
482  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
483  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
484  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
485  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
486  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
487  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
488  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
489  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
490  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
491  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
492  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
493  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
494  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
495  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
496  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
497  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
498  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
499  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
500  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
501  <w:LsdException Locked="false" Priority="19" QFormat="true"
502   Name="Subtle Emphasis"/>
503  <w:LsdException Locked="false" Priority="21" QFormat="true"
504   Name="Intense Emphasis"/>
505  <w:LsdException Locked="false" Priority="31" QFormat="true"
506   Name="Subtle Reference"/>
507  <w:LsdException Locked="false" Priority="32" QFormat="true"
508   Name="Intense Reference"/>
509  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
510  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
511   UnhideWhenUsed="true" Name="Bibliography"/>
512  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
513   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
514  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
515  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
516  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
517  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
518  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
519  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
520  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
521  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
522  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
523  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
524  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
525  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
526  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
527  <w:LsdException Locked="false" Priority="46"
528   Name="Grid Table 1 Light Accent 1"/>
529  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
530  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
531  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
532  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
533  <w:LsdException Locked="false" Priority="51"
534   Name="Grid Table 6 Colorful Accent 1"/>
535  <w:LsdException Locked="false" Priority="52"
536   Name="Grid Table 7 Colorful Accent 1"/>
537  <w:LsdException Locked="false" Priority="46"
538   Name="Grid Table 1 Light Accent 2"/>
539  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
540  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
541  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
542  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
543  <w:LsdException Locked="false" Priority="51"
544   Name="Grid Table 6 Colorful Accent 2"/>
545  <w:LsdException Locked="false" Priority="52"
546   Name="Grid Table 7 Colorful Accent 2"/>
547  <w:LsdException Locked="false" Priority="46"
548   Name="Grid Table 1 Light Accent 3"/>
549  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
550  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
551  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
552  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
553  <w:LsdException Locked="false" Priority="51"
554   Name="Grid Table 6 Colorful Accent 3"/>
555  <w:LsdException Locked="false" Priority="52"
556   Name="Grid Table 7 Colorful Accent 3"/>
557  <w:LsdException Locked="false" Priority="46"
558   Name="Grid Table 1 Light Accent 4"/>
559  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
560  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
561  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
562  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
563  <w:LsdException Locked="false" Priority="51"
564   Name="Grid Table 6 Colorful Accent 4"/>
565  <w:LsdException Locked="false" Priority="52"
566   Name="Grid Table 7 Colorful Accent 4"/>
567  <w:LsdException Locked="false" Priority="46"
568   Name="Grid Table 1 Light Accent 5"/>
569  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
570  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
571  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
572  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
573  <w:LsdException Locked="false" Priority="51"
574   Name="Grid Table 6 Colorful Accent 5"/>
575  <w:LsdException Locked="false" Priority="52"
576   Name="Grid Table 7 Colorful Accent 5"/>
577  <w:LsdException Locked="false" Priority="46"
578   Name="Grid Table 1 Light Accent 6"/>
579  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
580  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
581  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
582  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
583  <w:LsdException Locked="false" Priority="51"
584   Name="Grid Table 6 Colorful Accent 6"/>
585  <w:LsdException Locked="false" Priority="52"
586   Name="Grid Table 7 Colorful Accent 6"/>
587  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
588  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
589  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
590  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
591  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
592  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
593  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
594  <w:LsdException Locked="false" Priority="46"
595   Name="List Table 1 Light Accent 1"/>
596  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
597  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
598  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
599  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
600  <w:LsdException Locked="false" Priority="51"
601   Name="List Table 6 Colorful Accent 1"/>
602  <w:LsdException Locked="false" Priority="52"
603   Name="List Table 7 Colorful Accent 1"/>
604  <w:LsdException Locked="false" Priority="46"
605   Name="List Table 1 Light Accent 2"/>
606  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
607  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
608  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
609  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
610  <w:LsdException Locked="false" Priority="51"
611   Name="List Table 6 Colorful Accent 2"/>
612  <w:LsdException Locked="false" Priority="52"
613   Name="List Table 7 Colorful Accent 2"/>
614  <w:LsdException Locked="false" Priority="46"
615   Name="List Table 1 Light Accent 3"/>
616  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
617  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
618  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
619  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
620  <w:LsdException Locked="false" Priority="51"
621   Name="List Table 6 Colorful Accent 3"/>
622  <w:LsdException Locked="false" Priority="52"
623   Name="List Table 7 Colorful Accent 3"/>
624  <w:LsdException Locked="false" Priority="46"
625   Name="List Table 1 Light Accent 4"/>
626  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
627  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
628  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
629  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
630  <w:LsdException Locked="false" Priority="51"
631   Name="List Table 6 Colorful Accent 4"/>
632  <w:LsdException Locked="false" Priority="52"
633   Name="List Table 7 Colorful Accent 4"/>
634  <w:LsdException Locked="false" Priority="46"
635   Name="List Table 1 Light Accent 5"/>
636  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
637  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
638  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
639  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
640  <w:LsdException Locked="false" Priority="51"
641   Name="List Table 6 Colorful Accent 5"/>
642  <w:LsdException Locked="false" Priority="52"
643   Name="List Table 7 Colorful Accent 5"/>
644  <w:LsdException Locked="false" Priority="46"
645   Name="List Table 1 Light Accent 6"/>
646  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
647  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
648  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
649  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
650  <w:LsdException Locked="false" Priority="51"
651   Name="List Table 6 Colorful Accent 6"/>
652  <w:LsdException Locked="false" Priority="52"
653   Name="List Table 7 Colorful Accent 6"/>
654 </w:LatentStyles>
655</xml><![endif]-->
656<style>
657<!--
658 /* Font Definitions */
659 @font-face
660        {font-family:"Cambria Math";
661        panose-1:2 4 5 3 5 4 6 3 2 4;
662        mso-font-charset:0;
663        mso-generic-font-family:roman;
664        mso-font-pitch:variable;
665        mso-font-signature:-536870145 1107305727 0 0 415 0;}
666@font-face
667        {font-family:Calibri;
668        panose-1:2 15 5 2 2 2 4 3 2 4;
669        mso-font-charset:0;
670        mso-generic-font-family:swiss;
671        mso-font-pitch:variable;
672        mso-font-signature:-536859905 -1073732485 9 0 511 0;}
673@font-face
674        {font-family:Tahoma;
675        panose-1:2 11 6 4 3 5 4 4 2 4;
676        mso-font-charset:0;
677        mso-generic-font-family:swiss;
678        mso-font-pitch:variable;
679        mso-font-signature:-520081665 -1073717157 41 0 66047 0;}
680 /* Style Definitions */
681 p.MsoNormal, li.MsoNormal, div.MsoNormal
682        {mso-style-unhide:no;
683        mso-style-qformat:yes;
684        mso-style-parent:"";
685        margin:0in;
686        margin-bottom:.0001pt;
687        mso-pagination:widow-orphan;
688        font-size:12.0pt;
689        font-family:"Times New Roman",serif;
690        mso-fareast-font-family:"Times New Roman";
691        mso-fareast-theme-font:minor-fareast;}
692h1
693        {mso-style-priority:9;
694        mso-style-unhide:no;
695        mso-style-qformat:yes;
696        mso-style-link:"Heading 1 Char";
697        mso-margin-top-alt:auto;
698        margin-right:0in;
699        mso-margin-bottom-alt:auto;
700        margin-left:0in;
701        mso-pagination:widow-orphan;
702        mso-outline-level:1;
703        font-size:24.0pt;
704        font-family:"Times New Roman",serif;
705        mso-fareast-font-family:"Times New Roman";
706        mso-fareast-theme-font:minor-fareast;
707        font-weight:bold;}
708h2
709        {mso-style-noshow:yes;
710        mso-style-priority:9;
711        mso-style-qformat:yes;
712        mso-style-link:"Heading 2 Char";
713        mso-margin-top-alt:auto;
714        margin-right:0in;
715        mso-margin-bottom-alt:auto;
716        margin-left:0in;
717        mso-pagination:widow-orphan;
718        mso-outline-level:2;
719        font-size:18.0pt;
720        font-family:"Times New Roman",serif;
721        mso-fareast-font-family:"Times New Roman";
722        mso-fareast-theme-font:minor-fareast;
723        font-weight:bold;}
724h3
725        {mso-style-noshow:yes;
726        mso-style-priority:9;
727        mso-style-qformat:yes;
728        mso-style-link:"Heading 3 Char";
729        mso-margin-top-alt:auto;
730        margin-right:0in;
731        mso-margin-bottom-alt:auto;
732        margin-left:0in;
733        mso-pagination:widow-orphan;
734        mso-outline-level:3;
735        font-size:13.5pt;
736        font-family:"Times New Roman",serif;
737        mso-fareast-font-family:"Times New Roman";
738        mso-fareast-theme-font:minor-fareast;
739        font-weight:bold;}
740h4
741        {mso-style-noshow:yes;
742        mso-style-priority:9;
743        mso-style-qformat:yes;
744        mso-style-link:"Heading 4 Char";
745        mso-style-next:Normal;
746        margin-top:10.0pt;
747        margin-right:0in;
748        margin-bottom:0in;
749        margin-left:0in;
750        margin-bottom:.0001pt;
751        mso-pagination:widow-orphan lines-together;
752        page-break-after:avoid;
753        mso-outline-level:4;
754        font-size:13.0pt;
755        font-family:"Cambria",serif;
756        mso-ascii-font-family:Cambria;
757        mso-ascii-theme-font:major-latin;
758        mso-fareast-font-family:"Times New Roman";
759        mso-fareast-theme-font:major-fareast;
760        mso-hansi-font-family:Cambria;
761        mso-hansi-theme-font:major-latin;
762        mso-bidi-font-family:"Times New Roman";
763        mso-bidi-theme-font:major-bidi;
764        color:#4F81BD;
765        mso-themecolor:accent1;
766        font-weight:bold;
767        font-style:italic;}
768h5
769        {mso-style-noshow:yes;
770        mso-style-priority:9;
771        mso-style-qformat:yes;
772        mso-style-link:"Heading 5 Char";
773        mso-margin-top-alt:auto;
774        margin-right:0in;
775        mso-margin-bottom-alt:auto;
776        margin-left:0in;
777        mso-pagination:widow-orphan;
778        mso-outline-level:5;
779        font-size:12.0pt;
780        font-family:"Times New Roman",serif;
781        mso-fareast-font-family:"Times New Roman";
782        mso-fareast-theme-font:minor-fareast;
783        color:#4F4FFF;
784        font-weight:bold;}
785a:link, span.MsoHyperlink
786        {mso-style-noshow:yes;
787        mso-style-priority:99;
788        color:blue;
789        text-decoration:underline;
790        text-underline:single;}
791a:visited, span.MsoHyperlinkFollowed
792        {mso-style-noshow:yes;
793        mso-style-priority:99;
794        color:purple;
795        text-decoration:underline;
796        text-underline:single;}
797p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
798        {mso-style-noshow:yes;
799        mso-style-priority:99;
800        mso-style-link:"Document Map Char";
801        margin:0in;
802        margin-bottom:.0001pt;
803        mso-pagination:widow-orphan;
804        font-size:8.0pt;
805        font-family:"Tahoma",sans-serif;
806        mso-fareast-font-family:"Times New Roman";
807        mso-fareast-theme-font:minor-fareast;}
808p
809        {mso-style-noshow:yes;
810        mso-style-priority:99;
811        mso-margin-top-alt:auto;
812        margin-right:0in;
813        mso-margin-bottom-alt:auto;
814        margin-left:0in;
815        mso-pagination:widow-orphan;
816        font-size:12.0pt;
817        font-family:"Times New Roman",serif;
818        mso-fareast-font-family:"Times New Roman";
819        mso-fareast-theme-font:minor-fareast;}
820pre
821        {mso-style-noshow:yes;
822        mso-style-priority:99;
823        mso-style-link:"HTML Preformatted Char";
824        margin:0in;
825        margin-bottom:.0001pt;
826        mso-pagination:widow-orphan;
827        tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt;
828        font-size:10.0pt;
829        font-family:"Courier New";
830        mso-fareast-font-family:"Times New Roman";}
831p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
832        {mso-style-noshow:yes;
833        mso-style-priority:99;
834        mso-style-link:"Balloon Text Char";
835        margin:0in;
836        margin-bottom:.0001pt;
837        mso-pagination:widow-orphan;
838        font-size:8.0pt;
839        font-family:"Tahoma",sans-serif;
840        mso-fareast-font-family:"Times New Roman";
841        mso-fareast-theme-font:minor-fareast;}
842span.MsoPlaceholderText
843        {mso-style-noshow:yes;
844        mso-style-priority:99;
845        mso-style-unhide:no;
846        color:gray;}
847p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
848        {mso-style-noshow:yes;
849        mso-style-priority:1;
850        mso-style-unhide:no;
851        mso-style-qformat:yes;
852        mso-style-parent:"";
853        margin:0in;
854        margin-bottom:.0001pt;
855        mso-pagination:widow-orphan;
856        font-size:12.0pt;
857        font-family:"Times New Roman",serif;
858        mso-fareast-font-family:"Times New Roman";
859        mso-fareast-theme-font:minor-fareast;}
860p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
861        {mso-style-noshow:yes;
862        mso-style-priority:34;
863        mso-style-unhide:no;
864        mso-style-qformat:yes;
865        margin-top:0in;
866        margin-right:0in;
867        margin-bottom:0in;
868        margin-left:.5in;
869        margin-bottom:.0001pt;
870        mso-add-space:auto;
871        mso-pagination:widow-orphan;
872        font-size:12.0pt;
873        font-family:"Times New Roman",serif;
874        mso-fareast-font-family:"Times New Roman";
875        mso-fareast-theme-font:minor-fareast;}
876p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
877        {mso-style-noshow:yes;
878        mso-style-priority:34;
879        mso-style-unhide:no;
880        mso-style-qformat:yes;
881        mso-style-type:export-only;
882        margin-top:0in;
883        margin-right:0in;
884        margin-bottom:0in;
885        margin-left:.5in;
886        margin-bottom:.0001pt;
887        mso-add-space:auto;
888        mso-pagination:widow-orphan;
889        font-size:12.0pt;
890        font-family:"Times New Roman",serif;
891        mso-fareast-font-family:"Times New Roman";
892        mso-fareast-theme-font:minor-fareast;}
893p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
894        {mso-style-noshow:yes;
895        mso-style-priority:34;
896        mso-style-unhide:no;
897        mso-style-qformat:yes;
898        mso-style-type:export-only;
899        margin-top:0in;
900        margin-right:0in;
901        margin-bottom:0in;
902        margin-left:.5in;
903        margin-bottom:.0001pt;
904        mso-add-space:auto;
905        mso-pagination:widow-orphan;
906        font-size:12.0pt;
907        font-family:"Times New Roman",serif;
908        mso-fareast-font-family:"Times New Roman";
909        mso-fareast-theme-font:minor-fareast;}
910p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
911        {mso-style-noshow:yes;
912        mso-style-priority:34;
913        mso-style-unhide:no;
914        mso-style-qformat:yes;
915        mso-style-type:export-only;
916        margin-top:0in;
917        margin-right:0in;
918        margin-bottom:0in;
919        margin-left:.5in;
920        margin-bottom:.0001pt;
921        mso-add-space:auto;
922        mso-pagination:widow-orphan;
923        font-size:12.0pt;
924        font-family:"Times New Roman",serif;
925        mso-fareast-font-family:"Times New Roman";
926        mso-fareast-theme-font:minor-fareast;}
927span.MsoIntenseReference
928        {mso-style-priority:32;
929        mso-style-unhide:no;
930        mso-style-qformat:yes;
931        font-variant:small-caps;
932        color:#C0504D;
933        mso-themecolor:accent2;
934        letter-spacing:.25pt;
935        font-weight:bold;
936        text-decoration:underline;
937        text-underline:single;}
938span.Heading1Char
939        {mso-style-name:"Heading 1 Char";
940        mso-style-priority:9;
941        mso-style-unhide:no;
942        mso-style-locked:yes;
943        mso-style-link:"Heading 1";
944        mso-ansi-font-size:24.0pt;
945        mso-bidi-font-size:24.0pt;
946        font-family:"Times New Roman",serif;
947        mso-ascii-font-family:"Times New Roman";
948        mso-fareast-font-family:"Times New Roman";
949        mso-fareast-theme-font:minor-fareast;
950        mso-hansi-font-family:"Times New Roman";
951        mso-bidi-font-family:"Times New Roman";
952        mso-font-kerning:18.0pt;
953        font-weight:bold;}
954span.Heading2Char
955        {mso-style-name:"Heading 2 Char";
956        mso-style-noshow:yes;
957        mso-style-priority:9;
958        mso-style-unhide:no;
959        mso-style-locked:yes;
960        mso-style-link:"Heading 2";
961        mso-ansi-font-size:18.0pt;
962        mso-bidi-font-size:18.0pt;
963        font-family:"Times New Roman",serif;
964        mso-ascii-font-family:"Times New Roman";
965        mso-fareast-font-family:"Times New Roman";
966        mso-fareast-theme-font:minor-fareast;
967        mso-hansi-font-family:"Times New Roman";
968        mso-bidi-font-family:"Times New Roman";
969        font-weight:bold;}
970span.Heading3Char
971        {mso-style-name:"Heading 3 Char";
972        mso-style-noshow:yes;
973        mso-style-priority:9;
974        mso-style-unhide:no;
975        mso-style-locked:yes;
976        mso-style-link:"Heading 3";
977        mso-ansi-font-size:13.5pt;
978        mso-bidi-font-size:13.5pt;
979        font-family:"Times New Roman",serif;
980        mso-ascii-font-family:"Times New Roman";
981        mso-fareast-font-family:"Times New Roman";
982        mso-fareast-theme-font:minor-fareast;
983        mso-hansi-font-family:"Times New Roman";
984        mso-bidi-font-family:"Times New Roman";
985        font-weight:bold;}
986span.Heading4Char
987        {mso-style-name:"Heading 4 Char";
988        mso-style-noshow:yes;
989        mso-style-priority:9;
990        mso-style-unhide:no;
991        mso-style-locked:yes;
992        mso-style-link:"Heading 4";
993        mso-ansi-font-size:13.0pt;
994        mso-bidi-font-size:13.0pt;
995        font-family:"Cambria",serif;
996        mso-ascii-font-family:Cambria;
997        mso-ascii-theme-font:major-latin;
998        mso-fareast-font-family:"Times New Roman";
999        mso-fareast-theme-font:major-fareast;
1000        mso-hansi-font-family:Cambria;
1001        mso-hansi-theme-font:major-latin;
1002        mso-bidi-font-family:"Times New Roman";
1003        mso-bidi-theme-font:major-bidi;
1004        color:#4F81BD;
1005        mso-themecolor:accent1;
1006        font-weight:bold;
1007        font-style:italic;}
1008span.Heading5Char
1009        {mso-style-name:"Heading 5 Char";
1010        mso-style-noshow:yes;
1011        mso-style-priority:9;
1012        mso-style-unhide:no;
1013        mso-style-locked:yes;
1014        mso-style-link:"Heading 5";
1015        mso-ansi-font-size:12.0pt;
1016        mso-bidi-font-size:12.0pt;
1017        font-family:"Times New Roman",serif;
1018        mso-ascii-font-family:"Times New Roman";
1019        mso-fareast-font-family:"Times New Roman";
1020        mso-fareast-theme-font:minor-fareast;
1021        mso-hansi-font-family:"Times New Roman";
1022        mso-bidi-font-family:"Times New Roman";
1023        color:#4F4FFF;
1024        font-weight:bold;}
1025span.HTMLPreformattedChar
1026        {mso-style-name:"HTML Preformatted Char";
1027        mso-style-noshow:yes;
1028        mso-style-priority:99;
1029        mso-style-unhide:no;
1030        mso-style-locked:yes;
1031        mso-style-link:"HTML Preformatted";
1032        font-family:"Courier New";
1033        mso-ascii-font-family:"Courier New";
1034        mso-fareast-font-family:"Times New Roman";
1035        mso-hansi-font-family:"Courier New";
1036        mso-bidi-font-family:"Courier New";}
1037p.msonormal0, li.msonormal0, div.msonormal0
1038        {mso-style-name:msonormal;
1039        mso-style-noshow:yes;
1040        mso-style-priority:99;
1041        mso-style-unhide:no;
1042        mso-margin-top-alt:auto;
1043        margin-right:0in;
1044        mso-margin-bottom-alt:auto;
1045        margin-left:0in;
1046        mso-pagination:widow-orphan;
1047        font-size:12.0pt;
1048        font-family:"Times New Roman",serif;
1049        mso-fareast-font-family:"Times New Roman";
1050        mso-fareast-theme-font:minor-fareast;}
1051span.DocumentMapChar
1052        {mso-style-name:"Document Map Char";
1053        mso-style-noshow:yes;
1054        mso-style-priority:99;
1055        mso-style-unhide:no;
1056        mso-style-locked:yes;
1057        mso-style-link:"Document Map";
1058        mso-ansi-font-size:8.0pt;
1059        mso-bidi-font-size:8.0pt;
1060        font-family:"Tahoma",sans-serif;
1061        mso-ascii-font-family:Tahoma;
1062        mso-fareast-font-family:"Times New Roman";
1063        mso-fareast-theme-font:minor-fareast;
1064        mso-hansi-font-family:Tahoma;
1065        mso-bidi-font-family:Tahoma;}
1066span.BalloonTextChar
1067        {mso-style-name:"Balloon Text Char";
1068        mso-style-noshow:yes;
1069        mso-style-priority:99;
1070        mso-style-unhide:no;
1071        mso-style-locked:yes;
1072        mso-style-link:"Balloon Text";
1073        mso-ansi-font-size:8.0pt;
1074        mso-bidi-font-size:8.0pt;
1075        font-family:"Tahoma",sans-serif;
1076        mso-ascii-font-family:Tahoma;
1077        mso-fareast-font-family:"Times New Roman";
1078        mso-fareast-theme-font:minor-fareast;
1079        mso-hansi-font-family:Tahoma;
1080        mso-bidi-font-family:Tahoma;}
1081span.SpellE
1082        {mso-style-name:"";
1083        mso-spl-e:yes;}
1084span.GramE
1085        {mso-style-name:"";
1086        mso-gram-e:yes;}
1087.MsoChpDefault
1088        {mso-style-type:export-only;
1089        mso-default-props:yes;
1090        font-size:10.0pt;
1091        mso-ansi-font-size:10.0pt;
1092        mso-bidi-font-size:10.0pt;
1093        font-family:"Calibri",sans-serif;
1094        mso-ascii-font-family:Calibri;
1095        mso-ascii-theme-font:minor-latin;
1096        mso-fareast-font-family:Calibri;
1097        mso-fareast-theme-font:minor-latin;
1098        mso-hansi-font-family:Calibri;
1099        mso-hansi-theme-font:minor-latin;
1100        mso-bidi-font-family:"Times New Roman";
1101        mso-bidi-theme-font:minor-bidi;}
1102@page WordSection1
1103        {size:8.5in 11.0in;
1104        margin:1.0in 1.0in 1.0in 1.0in;
1105        mso-header-margin:.5in;
1106        mso-footer-margin:.5in;
1107        mso-paper-source:0;}
1108div.WordSection1
1109        {page:WordSection1;}
1110 /* List Definitions */
1111 @list l0
1112        {mso-list-id:72943423;
1113        mso-list-type:hybrid;
1114        mso-list-template-ids:596828552 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1115@list l0:level1
1116        {mso-level-tab-stop:none;
1117        mso-level-number-position:left;
1118        text-indent:-.25in;}
1119@list l0:level2
1120        {mso-level-number-format:alpha-lower;
1121        mso-level-tab-stop:none;
1122        mso-level-number-position:left;
1123        text-indent:-.25in;}
1124@list l0:level3
1125        {mso-level-number-format:roman-lower;
1126        mso-level-tab-stop:none;
1127        mso-level-number-position:right;
1128        text-indent:-9.0pt;}
1129@list l0:level4
1130        {mso-level-tab-stop:none;
1131        mso-level-number-position:left;
1132        text-indent:-.25in;}
1133@list l0:level5
1134        {mso-level-number-format:alpha-lower;
1135        mso-level-tab-stop:none;
1136        mso-level-number-position:left;
1137        text-indent:-.25in;}
1138@list l0:level6
1139        {mso-level-number-format:roman-lower;
1140        mso-level-tab-stop:none;
1141        mso-level-number-position:right;
1142        text-indent:-9.0pt;}
1143@list l0:level7
1144        {mso-level-tab-stop:none;
1145        mso-level-number-position:left;
1146        text-indent:-.25in;}
1147@list l0:level8
1148        {mso-level-number-format:alpha-lower;
1149        mso-level-tab-stop:none;
1150        mso-level-number-position:left;
1151        text-indent:-.25in;}
1152@list l0:level9
1153        {mso-level-number-format:roman-lower;
1154        mso-level-tab-stop:none;
1155        mso-level-number-position:right;
1156        text-indent:-9.0pt;}
1157@list l1
1158        {mso-list-id:224948912;
1159        mso-list-type:hybrid;
1160        mso-list-template-ids:1354009666 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1161@list l1:level1
1162        {mso-level-tab-stop:none;
1163        mso-level-number-position:left;
1164        text-indent:-.25in;}
1165@list l1:level2
1166        {mso-level-number-format:alpha-lower;
1167        mso-level-tab-stop:none;
1168        mso-level-number-position:left;
1169        text-indent:-.25in;}
1170@list l1:level3
1171        {mso-level-number-format:roman-lower;
1172        mso-level-tab-stop:none;
1173        mso-level-number-position:right;
1174        text-indent:-9.0pt;}
1175@list l1:level4
1176        {mso-level-tab-stop:none;
1177        mso-level-number-position:left;
1178        text-indent:-.25in;}
1179@list l1:level5
1180        {mso-level-number-format:alpha-lower;
1181        mso-level-tab-stop:none;
1182        mso-level-number-position:left;
1183        text-indent:-.25in;}
1184@list l1:level6
1185        {mso-level-number-format:roman-lower;
1186        mso-level-tab-stop:none;
1187        mso-level-number-position:right;
1188        text-indent:-9.0pt;}
1189@list l1:level7
1190        {mso-level-tab-stop:none;
1191        mso-level-number-position:left;
1192        text-indent:-.25in;}
1193@list l1:level8
1194        {mso-level-number-format:alpha-lower;
1195        mso-level-tab-stop:none;
1196        mso-level-number-position:left;
1197        text-indent:-.25in;}
1198@list l1:level9
1199        {mso-level-number-format:roman-lower;
1200        mso-level-tab-stop:none;
1201        mso-level-number-position:right;
1202        text-indent:-9.0pt;}
1203@list l2
1204        {mso-list-id:608973138;
1205        mso-list-type:hybrid;
1206        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1207@list l2:level1
1208        {mso-level-tab-stop:none;
1209        mso-level-number-position:left;
1210        text-indent:-.25in;}
1211@list l2:level2
1212        {mso-level-number-format:alpha-lower;
1213        mso-level-tab-stop:none;
1214        mso-level-number-position:left;
1215        text-indent:-.25in;}
1216@list l2:level3
1217        {mso-level-number-format:roman-lower;
1218        mso-level-tab-stop:none;
1219        mso-level-number-position:right;
1220        text-indent:-9.0pt;}
1221@list l2:level4
1222        {mso-level-tab-stop:none;
1223        mso-level-number-position:left;
1224        text-indent:-.25in;}
1225@list l2:level5
1226        {mso-level-number-format:alpha-lower;
1227        mso-level-tab-stop:none;
1228        mso-level-number-position:left;
1229        text-indent:-.25in;}
1230@list l2:level6
1231        {mso-level-number-format:roman-lower;
1232        mso-level-tab-stop:none;
1233        mso-level-number-position:right;
1234        text-indent:-9.0pt;}
1235@list l2:level7
1236        {mso-level-tab-stop:none;
1237        mso-level-number-position:left;
1238        text-indent:-.25in;}
1239@list l2:level8
1240        {mso-level-number-format:alpha-lower;
1241        mso-level-tab-stop:none;
1242        mso-level-number-position:left;
1243        text-indent:-.25in;}
1244@list l2:level9
1245        {mso-level-number-format:roman-lower;
1246        mso-level-tab-stop:none;
1247        mso-level-number-position:right;
1248        text-indent:-9.0pt;}
1249ol
1250        {margin-bottom:0in;}
1251ul
1252        {margin-bottom:0in;}
1253-->
1254</style>
1255<!--[if gte mso 10]>
1256<style>
1257 /* Style Definitions */
1258 table.MsoNormalTable
1259        {mso-style-name:"Table Normal";
1260        mso-tstyle-rowband-size:0;
1261        mso-tstyle-colband-size:0;
1262        mso-style-noshow:yes;
1263        mso-style-priority:99;
1264        mso-style-parent:"";
1265        mso-padding-alt:0in 5.4pt 0in 5.4pt;
1266        mso-para-margin:0in;
1267        mso-para-margin-bottom:.0001pt;
1268        mso-pagination:widow-orphan;
1269        font-size:10.0pt;
1270        font-family:"Calibri",sans-serif;
1271        mso-ascii-font-family:Calibri;
1272        mso-ascii-theme-font:minor-latin;
1273        mso-hansi-font-family:Calibri;
1274        mso-hansi-theme-font:minor-latin;
1275        mso-bidi-font-family:"Times New Roman";
1276        mso-bidi-theme-font:minor-bidi;}
1277table.MsoTableGrid
1278        {mso-style-name:"Table Grid";
1279        mso-tstyle-rowband-size:0;
1280        mso-tstyle-colband-size:0;
1281        mso-style-priority:59;
1282        mso-style-unhide:no;
1283        border:solid windowtext 1.0pt;
1284        mso-border-alt:solid windowtext .5pt;
1285        mso-padding-alt:0in 5.4pt 0in 5.4pt;
1286        mso-border-insideh:.5pt solid windowtext;
1287        mso-border-insidev:.5pt solid windowtext;
1288        mso-para-margin:0in;
1289        mso-para-margin-bottom:.0001pt;
1290        mso-pagination:widow-orphan;
1291        font-size:10.0pt;
1292        font-family:"Calibri",sans-serif;
1293        mso-ascii-font-family:Calibri;
1294        mso-ascii-theme-font:minor-latin;
1295        mso-hansi-font-family:Calibri;
1296        mso-hansi-theme-font:minor-latin;}
1297</style>
1298<![endif]--><!--[if gte mso 9]><xml>
1299 <o:shapedefaults v:ext="edit" spidmax="1027"/>
1300</xml><![endif]--><!--[if gte mso 9]><xml>
1301 <o:shapelayout v:ext="edit">
1302  <o:idmap v:ext="edit" data="1"/>
1303 </o:shapelayout></xml><![endif]-->
1304</head>
1305
1306<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1307
1308<div class=WordSection1>
1309
1310<h1><strong><span style='mso-bidi-font-weight:normal'>Laboratory X-ray Powder
1311Data - <span class=SpellE>Fluroapatite</span></span><o:p></o:p></strong></h1>
1312
1313<P><BL>
1314  <LI><B>A video version of this tutorial is available at
1315<A href="https://anl.box.com/v/LaboratoryX-" target="_blank">
1316https://anl.box.com/v/LaboratoryX-</A></B>
1317 <LI>Exercise files are found <A href="./data/" target="_blank">here</a>
1318</BL></P><P></P>
1319
1320<p class=MsoNormal>In this tutorial you will refine the structure of <span
1321class=SpellE>fluoroapatite</span>, <span class=GramE>Ca<sub>5</sub>F(</span>PO<sub>4</sub>)<sub>3</sub>,
1322using constant wavelength laboratory X-ray powder diffraction data. At the
1323completion of the refinement you will then prepare a drawing of the <span
1324class=SpellE>fluoroapatite</span> structure. The structure is hexagonal with
1325four different kinds of atoms spread over seven different sites. The data was
1326taken on a conventional Bragg-Brentano powder diffractometer using <span
1327class=SpellE>CuK</span><sub><span style='font-family:Symbol'>a</span></sub>
1328radiation.</p>
1329
1330<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1331
1332<p class=MsoNormal>We suggest that you do the <b style='mso-bidi-font-weight:
1333normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1334minor-latin;mso-hansi-theme-font:minor-latin'>Neutron CW Powder Data</span></b>
1335exercise first before doing this one. Some things are covered there in more
1336detail that we will not cover here.</p>
1337
1338<h2>Step 1: read in the data file</h2>
1339
1340<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1341style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1342style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1343the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1344mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1345minor-latin'>Import/Import Powder Data/from GSAS powder data file</span></b>
1346menu item to read the data file into GSAS-II. This option reads
1347all of the powder data formats (except neutron TOF time map files)
1348used in the GSAS program (with angles in <span
1349class=SpellE>centidegrees</span>). If the data files are not
1350downloaded with the tutorial, download them from <a
1351href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/LabData/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/LabData/data/</a>)
1352otherwise, if needed, change the file directory to <span
1353class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1354"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1355minor-latin;mso-bidi-theme-font:minor-latin'>LabData</span></b></span><b
1356style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1357mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1358minor-latin'>/data</span></b><span style='font-family:"Calibri",sans-serif;
1359mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1360minor-latin'> to find the file; you will need to change the file type to <b
1361style='mso-bidi-font-weight:normal'>any file (*.*)</b> to find the desired
1362file.</span></p>
1363
1364<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1365style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1366style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1367the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1368mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1369minor-latin'>FAP.XRA</span></b><span style='font-family:"Calibri",sans-serif;
1370mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1371minor-latin'> data</span> file in the first dialog and press <b
1372style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1373mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1374minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1375class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1376"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1377minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1378style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1379mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1380minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1381style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1382mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1383minor-latin'>Yes</span></b></span> button to proceed.</p>
1384
1385<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1386style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1387style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1388the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1389mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1390minor-latin'>INST_XRY.PRM</span></b> instrument parameter file in the second
1391dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1392"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1393minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
1394
1395<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
1396style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1397mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1398tree</span></b> window will have several entries and the plot window will show
1399the powder pattern</p>
1400
1401<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1402 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1403 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1404 <v:stroke joinstyle="miter"/>
1405 <v:formulas>
1406  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1407  <v:f eqn="sum @0 1 0"/>
1408  <v:f eqn="sum 0 0 @1"/>
1409  <v:f eqn="prod @2 1 2"/>
1410  <v:f eqn="prod @3 21600 pixelWidth"/>
1411  <v:f eqn="prod @3 21600 pixelHeight"/>
1412  <v:f eqn="sum @0 0 1"/>
1413  <v:f eqn="prod @6 1 2"/>
1414  <v:f eqn="prod @7 21600 pixelWidth"/>
1415  <v:f eqn="sum @8 21600 0"/>
1416  <v:f eqn="prod @7 21600 pixelHeight"/>
1417  <v:f eqn="sum @10 21600 0"/>
1418 </v:formulas>
1419 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1420 <o:lock v:ext="edit" aspectratio="t"/>
1421</v:shapetype><v:shape id="Picture_x0020_6" o:spid="_x0000_i1044" type="#_x0000_t75"
1422 style='width:468pt;height:401.25pt;visibility:visible;mso-wrap-style:square'>
1423 <v:imagedata src="Laboratory%20X_files/image007.png" o:title=""/>
1424</v:shape><![endif]--><![if !vml]><img width=624 height=535
1425src="Laboratory%20X_files/image001.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1426
1427<h2>Step 2: Create the phase</h2>
1428
1429<p class=MsoNormal>For this step we will take advantage of having an old GSAS
1430experiment file with all the parameters for <span class=SpellE>fluroapatite</span>
1431otherwise you’ll have to follow the steps used for the <a
1432href="../CWNeutron/Neutron%20CW%20Powder%20Data.htm">CW neutron example on garnet</a> with
1433the following information:</p>
1434
1435<p class=MsoNormal>Phase name = ‘<span class=SpellE>fap</span>’, Space group =
1436P 63/m, unit cell a = 9.372, c = 6.886</p>
1437
1438<p class=MsoNormal>Atom coordinates:</p>
1439
1440<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
1441 style='margin-left:30.2pt;border-collapse:collapse;border:none;mso-border-alt:
1442 solid windowtext .5pt;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1443 <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes'>
1444  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1445  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1446  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1447  mso-add-space:auto;text-align:center'>TYPE</p>
1448  </td>
1449  <td width=120 valign=top style='width:1.25in;border:solid windowtext 1.0pt;
1450  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1451  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1452  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1453  mso-add-space:auto;text-align:center'>X</p>
1454  </td>
1455  <td width=126 valign=top style='width:94.5pt;border:solid windowtext 1.0pt;
1456  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1457  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1458  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1459  mso-add-space:auto;text-align:center'>Y</p>
1460  </td>
1461  <td width=114 valign=top style='width:85.5pt;border:solid windowtext 1.0pt;
1462  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1463  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1464  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1465  mso-add-space:auto;text-align:center'>Z</p>
1466  </td>
1467 </tr>
1468 <tr style='mso-yfti-irow:1'>
1469  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1470  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1471  padding:0in 5.4pt 0in 5.4pt'>
1472  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1473  mso-add-space:auto;text-align:center'>Ca</p>
1474  </td>
1475  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1476  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1477  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1478  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1479  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1480  mso-add-space:auto;text-align:center'>0.333333</p>
1481  </td>
1482  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1483  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1484  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1485  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1486  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1487  mso-add-space:auto;text-align:center'>0.666667</p>
1488  </td>
1489  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1490  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1491  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1492  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1493  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1494  mso-add-space:auto;text-align:center'>0.001</p>
1495  </td>
1496 </tr>
1497 <tr style='mso-yfti-irow:2'>
1498  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1499  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1500  padding:0in 5.4pt 0in 5.4pt'>
1501  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1502  mso-add-space:auto;text-align:center'>Ca</p>
1503  </td>
1504  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1505  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1506  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1507  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1508  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1509  mso-add-space:auto;text-align:center'>0.242</p>
1510  </td>
1511  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1512  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1513  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1514  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1515  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1516  mso-add-space:auto;text-align:center'>0.992</p>
1517  </td>
1518  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1519  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1520  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1521  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1522  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1523  mso-add-space:auto;text-align:center'>0.25</p>
1524  </td>
1525 </tr>
1526 <tr style='mso-yfti-irow:3'>
1527  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1528  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1529  padding:0in 5.4pt 0in 5.4pt'>
1530  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1531  mso-add-space:auto;text-align:center'>P</p>
1532  </td>
1533  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1534  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1535  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1536  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1537  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1538  mso-add-space:auto;text-align:center'>0.397</p>
1539  </td>
1540  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1541  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1542  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1543  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1544  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1545  mso-add-space:auto;text-align:center'>0.367</p>
1546  </td>
1547  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1548  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1549  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1550  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1551  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1552  mso-add-space:auto;text-align:center'>0.25</p>
1553  </td>
1554 </tr>
1555 <tr style='mso-yfti-irow:4'>
1556  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1557  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1558  padding:0in 5.4pt 0in 5.4pt'>
1559  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1560  mso-add-space:auto;text-align:center'>F</p>
1561  </td>
1562  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1563  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1564  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1565  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1566  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1567  mso-add-space:auto;text-align:center'>0.0</p>
1568  </td>
1569  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1570  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1571  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1572  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1573  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1574  mso-add-space:auto;text-align:center'>0.0</p>
1575  </td>
1576  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1577  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1578  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1579  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1580  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1581  mso-add-space:auto;text-align:center'>0.25</p>
1582  </td>
1583 </tr>
1584 <tr style='mso-yfti-irow:5'>
1585  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1586  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1587  padding:0in 5.4pt 0in 5.4pt'>
1588  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1589  mso-add-space:auto;text-align:center'>O</p>
1590  </td>
1591  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1592  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1593  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1594  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1595  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1596  mso-add-space:auto;text-align:center'>0.325</p>
1597  </td>
1598  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1599  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1600  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1601  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1602  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1603  mso-add-space:auto;text-align:center'>0.485</p>
1604  </td>
1605  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1606  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1607  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1608  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1609  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1610  mso-add-space:auto;text-align:center'>0.25</p>
1611  </td>
1612 </tr>
1613 <tr style='mso-yfti-irow:6'>
1614  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1615  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1616  padding:0in 5.4pt 0in 5.4pt'>
1617  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1618  mso-add-space:auto;text-align:center'>O</p>
1619  </td>
1620  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1621  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1622  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1623  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1624  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1625  mso-add-space:auto;text-align:center'>0.591</p>
1626  </td>
1627  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1628  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1629  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1630  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1631  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1632  mso-add-space:auto;text-align:center'>0.469</p>
1633  </td>
1634  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1635  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1636  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1637  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1638  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1639  mso-add-space:auto;text-align:center'>0.25</p>
1640  </td>
1641 </tr>
1642 <tr style='mso-yfti-irow:7;mso-yfti-lastrow:yes'>
1643  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1644  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1645  padding:0in 5.4pt 0in 5.4pt'>
1646  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1647  mso-add-space:auto;text-align:center'>O</p>
1648  </td>
1649  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1650  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1651  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1652  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1653  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1654  mso-add-space:auto;text-align:center'>0.340</p>
1655  </td>
1656  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1657  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1658  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1659  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1660  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1661  mso-add-space:auto;text-align:center'>0.258</p>
1662  </td>
1663  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1664  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1665  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1666  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1667  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1668  mso-add-space:auto;text-align:center'>0.07</p>
1669  </td>
1670 </tr>
1671</table>
1672
1673<p class=MsoNormal>To import the <span class=SpellE>fluroapatite</span> phase
1674information from the file FAP.EXP use the <b style='mso-bidi-font-weight:normal'><span
1675style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1676mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import/Import
1677Phase </span></b>menu to see a pulldown menu. Select <b style='mso-bidi-font-weight:
1678normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1679minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>from
1680GSAS .EXP file. </span></b>The file selection dialog will still be set to the
1681directory the data was found; click on <b style='mso-bidi-font-weight:normal'><span
1682style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1683mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b>
1684and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1685mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1686minor-latin'>Open</span></b> to open it. You will see an <span class=GramE><b
1687style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1688mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is</span></b></span><b
1689style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1690mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> this the
1691file you want?</span></b> <span class=GramE>dialog</span>; press <b
1692style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1693mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>
1694to proceed. A small dialog box with a phase name of ‘<span class=SpellE><b
1695style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1696mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1697minor-latin'>fap</span></b></span>’ will appear. We didn’t change it so press <b
1698style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1699mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1700minor-latin'>OK</span></b> to accept it. Next an <b style='mso-bidi-font-weight:
1701normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1702minor-latin;mso-hansi-theme-font:minor-latin'>Add histogram(s)</span></b>
1703dialog will appear; select the <b style='mso-bidi-font-weight:normal'><span
1704style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1705mso-hansi-theme-font:minor-latin'>PWDR FAP.XRA</span></b> item and press <b
1706style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1707mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.</p>
1708
1709<h2>Step 3 First view of the general phase information</h2>
1710
1711<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1712style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1713mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1714tree</span></b> should now have a <b style='mso-bidi-font-weight:normal'><span
1715style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1716mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase</span></b>
1717entry of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1718style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1719mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap</span></b></span>;
1720the <span class=SpellE>fap</span> phase information will be shown</p>
1721
1722<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1723 id="Picture_x0020_22" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:468pt;
1724 height:300.75pt;visibility:visible;mso-wrap-style:square'>
1725 <v:imagedata src="Laboratory%20X_files/image022.png" o:title=""/>
1726</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401
1727src="Laboratory%20X_files/image002.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1728
1729<p class=MsoNormal>You can see that the number of each kind of atom gives 2
1730formula units per cell. The <b style='mso-bidi-font-weight:normal'><span
1731style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1732mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
1733tab will show the sample broadening information, etc. associated with the
1734powder data set we just loaded.</p>
1735
1736<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1737 id="Picture_x0020_3" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468pt;
1738 height:300.75pt;visibility:visible;mso-wrap-style:square'>
1739 <v:imagedata src="Laboratory%20X_files/image028.png" o:title=""/>
1740</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401
1741src="Laboratory%20X_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1742
1743<p class=MsoNormal>We will return to this window later when we consider the
1744effect of crystallite size and <span class=SpellE>mustrain</span> broadening.</p>
1745
1746<h2>Step 4: Adjust background parameterization</h2>
1747
1748<p class=MsoNormal>You may have noticed that the background in this powder
1749pattern rises significantly at low angles; there is also a less apparent rise
1750at the high angle end as well. The default background function doesn’t handle
1751this very well so find the <b style='mso-bidi-font-weight:normal'><span
1752style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1753mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
1754item under <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:
1756minor-latin;mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1</span></b> in
1757the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1758mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1759minor-latin'>GSAS-II data tree</span></b> and press it. The <b
1760style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1761mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1762minor-latin'>Background</span></b> window will appear</p>
1763
1764<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1765 id="Picture_x0020_21" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:246.75pt;
1766 height:160.5pt;visibility:visible;mso-wrap-style:square'>
1767 <v:imagedata src="Laboratory%20X_files/image004.png" o:title=""/>
1768</v:shape><![endif]--><![if !vml]><img border=0 width=329 height=214
1769src="Laboratory%20X_files/image024.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
1770
1771<p class=MsoNormal>Change the background function to <b style='mso-bidi-font-weight:
1772normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1773minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>log
1774interpolate</span></b> and the number of coefficients to <b style='mso-bidi-font-weight:
1775normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1776minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>9.
1777</span></b>This will put background points at the two limits and at equal
1778spaces in <span class=GramE>log(</span>2<span style='font-family:Symbol'>Q</span>)
1779in between so there are more where the background is changing most rapidly. A
1780linear interpolation is then used to compute the background for all points in
1781the pattern during the Rietveld refinement.</p>
1782
1783<h2>Step 5 1<sup>st</sup> Rietveld refinement</h2>
1784
1785<p class=MsoNormal>You are now ready for the 1<sup>st</sup> Rietveld
1786refinement; the histogram scale (found in <b style='mso-bidi-font-weight:normal'><span
1787style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1788mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
1789Parameters</span></b>) and background will be refined. Press <b
1790style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1791mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1792minor-latin'>Calculate/Refine</span></b> in the <b style='mso-bidi-font-weight:
1793normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1794minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1795data tree</span></b> menu. You will be asked for a project file name, we used ‘<span
1796class=SpellE>f<b style='mso-bidi-font-weight:normal'><span style='font-family:
1797"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1798minor-latin;mso-bidi-theme-font:minor-latin'>ap</span></b></span>’ and made the
1799file <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1800style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1801mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap.gpx</span></b></span>.
1802The refinement proceeds and when complete (<span class=SpellE>Rwp</span>
1803~45.2%) a small dialog box will appear asking <b style='mso-bidi-font-weight:
1804normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1805minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Load
1806new result?</span></b> Press <b style='mso-bidi-font-weight:normal'><span
1807style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1808mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
1809the windows will be updated and a new plot is displayed.</p>
1810
1811<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1812 id="_x0000_i1040" type="#_x0000_t75" style='width:525pt;height:450pt;
1813 visibility:visible;mso-wrap-style:square'>
1814 <v:imagedata src="Laboratory%20X_files/image005.png" o:title=""/>
1815</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1816src="Laboratory%20X_files/image005.png" v:shapes="_x0000_i1040"><![endif]></span></p>
1817
1818<p class=MsoNormal>Expanding the plot shows that much of the difference is that
1819the calculated peaks are out of place. This is due to lattice parameters and
1820also that in this Bragg-Brentano experiment the sample position is offset from the
1821focusing circle. <b style='mso-bidi-font-weight:normal'>Important</b>: this is
1822the most likely reason for peaks displacement errors in laboratory data, not
1823the zero point. The lattice parameter flag is on the <b style='mso-bidi-font-weight:
1824normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1825minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
1826tab for the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1827"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1828minor-latin;mso-bidi-theme-font:minor-latin'>Phase</span></b> <span
1829class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1830"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1831minor-latin;mso-bidi-theme-font:minor-latin'>fap</span></b></span> and the
1832sample displacement is found on the <b style='mso-bidi-font-weight:normal'><span
1833style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1834mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample Parameters</span></b>
1835item under <b style='mso-bidi-font-weight:normal'><span style='font-family:
1836"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1837minor-latin;mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1 </span></b>in
1838the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1839mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1840minor-latin'>GSAS-II data tree</span></b>. Go to both places and set those
1841flags; make sure that the <b style='mso-bidi-font-weight:normal'><span
1842style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1843mso-hansi-theme-font:minor-latin'>Diffractometer type</span></b> is <b
1844style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1845mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Bragg-Brentano</span></b>.</p>
1846
1847<h2>Step 6 2<sup>nd</sup> Rietveld refinement</h2>
1848
1849<p class=MsoNormal>Now do the Rietveld refinement by <b style='mso-bidi-font-weight:
1850normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1851minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1852menu on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1853mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1854minor-latin'>GSAS-II data tree</span></b> window. The plot will be</p>
1855
1856<p class=MsoNormal><!--[if gte vml 1]><v:shapetype id="_x0000_t202"
1857 coordsize="21600,21600" o:spt="202" path="m,l,21600r21600,l21600,xe">
1858 <v:stroke joinstyle="miter"/>
1859 <v:path gradientshapeok="t" o:connecttype="rect"/>
1860</v:shapetype><v:shape id="Text_x0020_Box_x0020_2" o:spid="_x0000_s1026"
1861 type="#_x0000_t202" style='position:absolute;margin-left:238.5pt;margin-top:86.25pt;
1862 width:186pt;height:160.5pt;z-index:251659264;visibility:visible;
1863 mso-wrap-style:square;mso-width-percent:0;mso-height-percent:0;
1864 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1865 mso-wrap-distance-bottom:0;mso-position-horizontal:absolute;
1866 mso-position-horizontal-relative:text;mso-position-vertical:absolute;
1867 mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0;
1868 mso-width-relative:margin;mso-height-relative:margin;v-text-anchor:top'
1869 o:gfxdata="UEsDBBQABgAIAAAAIQC2gziS/gAAAOEBAAATAAAAW0NvbnRlbnRfVHlwZXNdLnhtbJSRQU7DMBBF
187090jcwfIWJU67QAgl6YK0S0CoHGBkTxKLZGx5TGhvj5O2G0SRWNoz/78nu9wcxkFMGNg6quQqL6RA
18710s5Y6ir5vt9lD1JwBDIwOMJKHpHlpr69KfdHjyxSmriSfYz+USnWPY7AufNIadK6MEJMx9ApD/oD
1872OlTrorhX2lFEilmcO2RdNtjC5xDF9pCuTyYBB5bi6bQ4syoJ3g9WQ0ymaiLzg5KdCXlKLjvcW893
1873SUOqXwnz5DrgnHtJTxOsQfEKIT7DmDSUCaxw7Rqn8787ZsmRM9e2VmPeBN4uqYvTtW7jvijg9N/y
1874JsXecLq0q+WD6m8AAAD//wMAUEsDBBQABgAIAAAAIQA4/SH/1gAAAJQBAAALAAAAX3JlbHMvLnJl
1875bHOkkMFqwzAMhu+DvYPRfXGawxijTi+j0GvpHsDYimMaW0Yy2fr2M4PBMnrbUb/Q94l/f/hMi1qR
1876JVI2sOt6UJgd+ZiDgffL8ekFlFSbvV0oo4EbChzGx4f9GRdb25HMsYhqlCwG5lrLq9biZkxWOiqY
187722YiTra2kYMu1l1tQD30/bPm3wwYN0x18gb45AdQl1tp5j/sFB2T0FQ7R0nTNEV3j6o9feQzro1i
1878OWA14Fm+Q8a1a8+Bvu/d/dMb2JY5uiPbhG/ktn4cqGU/er3pcvwCAAD//wMAUEsDBBQABgAIAAAA
1879IQAVWwfKIgIAAB4EAAAOAAAAZHJzL2Uyb0RvYy54bWysU21v2yAQ/j5p/wHxfbHjJG1qxam6dJkm
1880dS9Sux+AMY7RgGNAYme/vgdO06j7No0PiOOOh7vnnlvdDlqRg3BegqnodJJTIgyHRppdRX8+bT8s
1881KfGBmYYpMKKiR+Hp7fr9u1VvS1FAB6oRjiCI8WVvK9qFYMss87wTmvkJWGHQ2YLTLKDpdlnjWI/o
1882WmVFnl9lPbjGOuDCe7y9H510nfDbVvDwvW29CERVFHMLaXdpr+OerVes3DlmO8lPabB/yEIzafDT
1883M9Q9C4zsnfwLSkvuwEMbJhx0Bm0ruUg1YDXT/E01jx2zItWC5Hh7psn/P1j+7fDDEdlUdJZfU2KY
1884xiY9iSGQjzCQIvLTW19i2KPFwDDgNfY51ertA/BfnhjYdMzsxJ1z0HeCNZjfNL7MLp6OOD6C1P1X
1885aPAbtg+QgIbW6Uge0kEQHft0PPcmpsLxsphdFdhwSjj6iny2nC1S9zJWvjy3zofPAjSJh4o6bH6C
1886Z4cHH2I6rHwJib95ULLZSqWS4Xb1RjlyYCiUbVqpgjdhypC+ojeLYpGQDcT3SUNaBhSykrqiyzyu
1887UVqRjk+mSSGBSTWeMRNlTvxESkZywlAPGBhJq6E5IlMORsHigOGhA/eHkh7FWlH/e8+coER9Mcj2
1888zXQ+j+pOxnxxXaDhLj31pYcZjlAVDZSMx01IExF5MHCHXWll4us1k1OuKMJE42lgosov7RT1Otbr
1889ZwAAAP//AwBQSwMEFAAGAAgAAAAhAATpYVPfAAAACwEAAA8AAABkcnMvZG93bnJldi54bWxMj8FO
1890wzAQRO9I/IO1lbgg6lCSpglxKkACcW3pBzjxNokar6PYbdK/ZznR484bzc4U29n24oKj7xwpeF5G
1891IJBqZzpqFBx+Pp82IHzQZHTvCBVc0cO2vL8rdG7cRDu87EMjOIR8rhW0IQy5lL5u0Wq/dAMSs6Mb
1892rQ58jo00o5443PZyFUVraXVH/KHVA360WJ/2Z6vg+D09JtlUfYVDuovX77pLK3dV6mExv72CCDiH
1893fzP81efqUHKnyp3JeNEriNOUtwQG6SoBwY5NnLFSMcpeEpBlIW83lL8AAAD//wMAUEsBAi0AFAAG
1894AAgAAAAhALaDOJL+AAAA4QEAABMAAAAAAAAAAAAAAAAAAAAAAFtDb250ZW50X1R5cGVzXS54bWxQ
1895SwECLQAUAAYACAAAACEAOP0h/9YAAACUAQAACwAAAAAAAAAAAAAAAAAvAQAAX3JlbHMvLnJlbHNQ
1896SwECLQAUAAYACAAAACEAFVsHyiICAAAeBAAADgAAAAAAAAAAAAAAAAAuAgAAZHJzL2Uyb0RvYy54
1897bWxQSwECLQAUAAYACAAAACEABOlhU98AAAALAQAADwAAAAAAAAAAAAAAAAB8BAAAZHJzL2Rvd25y
1898ZXYueG1sUEsFBgAAAAAEAAQA8wAAAIgFAAAAAA==
1899" stroked="f"/><![endif]--><![if !vml]><span style='mso-ignore:vglayout;
1900position:absolute;z-index:251659264;margin-left:318px;margin-top:115px;
1901width:252px;height:218px'>
1902
1903<table cellpadding=0 cellspacing=0>
1904 <tr>
1905  <td width=252 height=218 bgcolor=white style='vertical-align:top;background:
1906  white'><![endif]><![if !mso]><span style='position:absolute;mso-ignore:vglayout;
1907  z-index:251659264'>
1908  <table cellpadding=0 cellspacing=0 width="100%">
1909   <tr>
1910    <td><![endif]>
1911    <div v:shape="Text_x0020_Box_x0020_2" style='padding:3.6pt 7.2pt 3.6pt 7.2pt'
1912    class=shape>
1913    <p class=MsoNormal><span style='font-size:10.0pt;font-family:"Calibri",sans-serif;
1914    mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;
1915    mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;
1916    mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi;
1917    mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_i1025"
1918     type="#_x0000_t75" style='width:125.25pt;height:145.5pt;visibility:visible;
1919     mso-wrap-style:square'>
1920     <v:imagedata src="Laboratory%20X_files/image006.png" o:title="" croptop="12233f"
1921      cropbottom="8083f" cropleft="21159f" cropright="21533f"/>
1922    </v:shape><![endif]--><![if !vml]><img width=167 height=194
1923    src="Laboratory%20X_files/image025.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
1924    </div>
1925    <![if !mso]></td>
1926   </tr>
1927  </table>
1928  </span><![endif]><![if !mso & !vml]>&nbsp;<![endif]><![if !vml]></td>
1929 </tr>
1930</table>
1931
1932</span><![endif]><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1933 id="_x0000_i1039" type="#_x0000_t75" style='width:525pt;height:450pt;
1934 visibility:visible;mso-wrap-style:square'>
1935 <v:imagedata src="Laboratory%20X_files/image008.png" o:title=""/>
1936</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1937src="Laboratory%20X_files/image008.png" v:shapes="_x0000_i1039"><![endif]></span></p>
1938
1939<p class=MsoNormal><span class=GramE>noticeably</span> improved (<span
1940class=SpellE>Rwp</span> ~14.5%). Close inspection (see inset) shows that most
1941of the differences are in the widths of the peaks so we should refine
1942crystallite size and <span class=SpellE>mustrain</span> parameters next.</p>
1943
1944<h2>Step 7 3<sup>rd</sup> Rietveld refinement</h2>
1945
1946<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1947style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1948mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases/<span
1949class=SpellE>fap</span></span></b> item in the <b style='mso-bidi-font-weight:
1950normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1951minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1952data tree</span></b> and then select the <b style='mso-bidi-font-weight:normal'><span
1953style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1954mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
1955tab and set the refine flags for both size and <span class=SpellE>mustrain</span>.
1956The window should look like</p>
1957
1958<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1959 id="Picture_x0020_23" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt;
1960 height:300.75pt;visibility:visible;mso-wrap-style:square'>
1961 <v:imagedata src="Laboratory%20X_files/image026.png" o:title=""/>
1962</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401
1963src="Laboratory%20X_files/image033.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
1964
1965<p class=MsoNormal>Now do the refinement; press the <b style='mso-bidi-font-weight:
1966normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1967minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1968menu item on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1969"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1970minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data window</span></b>. Do
1971not be alarmed about how the <span class=SpellE>Rwp</span> jumps around on the
1972progress bar; that is a consequence of how the <span class=SpellE>Levenberg</span>-Marquardt
1973algorithm does a least squares minimization. The result in the end is
1974noticeably better than before (<span class=SpellE>Rwp</span>=11.2%)</p>
1975
1976<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1977 id="_x0000_i1037" type="#_x0000_t75" style='width:525pt;height:450pt;
1978 visibility:visible;mso-wrap-style:square'>
1979 <v:imagedata src="Laboratory%20X_files/image010.png" o:title=""/>
1980</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1981src="Laboratory%20X_files/image010.png" v:shapes="_x0000_i1037"><![endif]></span></p>
1982
1983<h2>Step 8. 4<sup>th</sup> Rietveld refinement</h2>
1984
1985<p class=MsoNormal>Now we can refine atom parameters. Select <b
1986style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1987mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1988minor-latin'>Phases/<span class=SpellE>fap</span> </span></b>and the <b
1989style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1990mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1991minor-latin'>Atoms</span></b> tab; the <b style='mso-bidi-font-weight:normal'><span
1992style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1993mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
1994for <span class=SpellE>fap</span></span></b> window will display</p>
1995
1996<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1997 id="Picture_x0020_24" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:468pt;
1998 height:300.75pt;visibility:visible;mso-wrap-style:square'>
1999 <v:imagedata src="Laboratory%20X_files/image034.png" o:title=""/>
2000</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401
2001src="Laboratory%20X_files/image035.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2002
2003<p class=MsoNormal>Double click the <b style='mso-bidi-font-weight:normal'><span
2004style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2005mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
2006column header; a new window will show <b style='mso-bidi-font-weight:normal'><span
2007style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2008mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refinement
2009controls</span></b></p>
2010
2011<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2012 id="Picture_x0020_25" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:171.75pt;
2013 height:150pt;visibility:visible;mso-wrap-style:square'>
2014 <v:imagedata src="Laboratory%20X_files/image036.png" o:title=""/>
2015</v:shape><![endif]--><![if !vml]><img border=0 width=229 height=200
2016src="Laboratory%20X_files/image036.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2017
2018<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2019style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2020mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X -
2021coordinates</span></b> and <b style='mso-bidi-font-weight:normal'><span
2022style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2023mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U - thermal
2024parameters</span></b> and press <b style='mso-bidi-font-weight:normal'><span
2025style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2026mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2027The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2028mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2029minor-latin'>Atoms</span></b> tab will show new <b style='mso-bidi-font-weight:
2030normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2031minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
2032flags</p>
2033
2034<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2035 id="Picture_x0020_26" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:468pt;
2036 height:227.25pt;visibility:visible;mso-wrap-style:square'>
2037 <v:imagedata src="Laboratory%20X_files/image037.png" o:title=""/>
2038</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=303
2039src="Laboratory%20X_files/image038.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
2040
2041<p class=MsoNormal>Now run the refinement; press the <b style='mso-bidi-font-weight:
2042normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2043minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2044menu item on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2045"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2046minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> <span
2047class=GramE>window</span>. The result is a bit better (<span class=SpellE>Rwp</span>=10.4%)
2048and the plot is pretty much the same as before</p>
2049
2050<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2051 id="Picture_x0020_30" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
2052 height:450pt;visibility:visible;mso-wrap-style:square'>
2053 <v:imagedata src="Laboratory%20X_files/image014.png" o:title=""/>
2054</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2055src="Laboratory%20X_files/image014.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
2056
2057<p class=MsoNormal><span class=GramE>and</span> the atom parameters are</p>
2058
2059<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2060 id="Picture_x0020_27" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:468pt;
2061 height:174pt;visibility:visible;mso-wrap-style:square'>
2062 <v:imagedata src="Laboratory%20X_files/image039.png" o:title=""/>
2063</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=232
2064src="Laboratory%20X_files/image040.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
2065
2066<p class=MsoNormal>The refinement is now essentially complete. The file <span
2067class=SpellE>fap.lst</span> has the result of the last cycle of refinement with
2068values and <span class=SpellE>esds</span> for all the parameters</p>
2069
2070<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2071font-family:"Courier New";font-weight:normal'>Refinement results:<o:p></o:p></span></h2>
2072
2073<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2074font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2075
2076<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2077font-family:"Courier New";font-weight:normal'><span
2078style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>12<span
2079style='mso-spacerun:yes'>  </span>Number</span> of observations:<span
2080style='mso-spacerun:yes'>  </span>5751<span style='mso-spacerun:yes'> 
2081</span>Number of parameters:<span style='mso-spacerun:yes'>  </span>34<o:p></o:p></span></h2>
2082
2083<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2084font-family:"Courier New";font-weight:normal'><span
2085style='mso-spacerun:yes'> </span>Refinement time =<span
2086style='mso-spacerun:yes'>   </span>12.605s,<span style='mso-spacerun:yes'>   
2087</span>3.151s/cycle, for 4 cycles<o:p></o:p></span></h2>
2088
2089<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2090font-family:"Courier New";font-weight:normal'><span
2091style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span>
2092=<span style='mso-spacerun:yes'>   </span>10.38%, chi**2 =<span
2093style='mso-spacerun:yes'>      </span>19687.8, reduced chi**2 =<span
2094style='mso-spacerun:yes'>   </span>3.44<o:p></o:p></span></h2>
2095
2096<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2097font-family:"Courier New";font-weight:normal'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2098
2099<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2100font-family:"Courier New";font-weight:normal'>Variables generated by
2101constraints<o:p></o:p></span></h2>
2102
2103<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2104font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2105
2106<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2107font-family:"Courier New";font-weight:normal'><span
2108style='mso-spacerun:yes'> </span><span class=GramE>name<span
2109style='mso-spacerun:yes'>  </span>:</span><span
2110style='mso-spacerun:yes'>          </span>0::A0<o:p></o:p></span></h2>
2111
2112<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2113font-family:"Courier New";font-weight:normal'><span
2114style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2115style='mso-spacerun:yes'>         </span>0.0152<o:p></o:p></span></h2>
2116
2117<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2118font-family:"Courier New";font-weight:normal'><span
2119style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2120style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>        
2121</span>0.0000<o:p></o:p></span></h2>
2122
2123<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2124font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2125
2126<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2127font-family:"Courier New";font-weight:normal'><span
2128style='mso-spacerun:yes'> </span>Phases:<o:p></o:p></span></h2>
2129
2130<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2131font-family:"Courier New";font-weight:normal'><span
2132style='mso-spacerun:yes'> </span>Result for phase:<span
2133style='mso-spacerun:yes'>  </span><span class=SpellE>fap</span><o:p></o:p></span></h2>
2134
2135<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2136font-family:"Courier New";font-weight:normal'><span
2137style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <o:p></o:p></span></h2>
2138
2139<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2140font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2141</span><span class=GramE>names :</span><span
2142style='mso-spacerun:yes'>            </span>A11<span
2143style='mso-spacerun:yes'>            </span>A22<span
2144style='mso-spacerun:yes'>            </span>A33<span
2145style='mso-spacerun:yes'>            </span>A12<span
2146style='mso-spacerun:yes'>            </span>A13<span
2147style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></h2>
2148
2149<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2150font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2151</span><span class=GramE>values</span>:<span style='mso-spacerun:yes'>   
2152</span>0.015180436<span style='mso-spacerun:yes'>    </span>0.015180436<span
2153style='mso-spacerun:yes'>    </span>0.021090011<span
2154style='mso-spacerun:yes'>    </span>0.015180436<span
2155style='mso-spacerun:yes'>    </span>0.000000000<span
2156style='mso-spacerun:yes'>    </span>0.000000000<o:p></o:p></span></h2>
2157
2158<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2159font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2160</span><span class=SpellE><span class=GramE>esds</span></span><span
2161class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2162style='mso-spacerun:yes'>    </span>0.000000320<span
2163style='mso-spacerun:yes'>                   </span>0.000000255<span
2164style='mso-spacerun:yes'>                                             </span><o:p></o:p></span></h2>
2165
2166<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2167font-family:"Courier New";font-weight:normal'><span
2168style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></h2>
2169
2170<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2171font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2172</span><span class=GramE>names :</span><span
2173style='mso-spacerun:yes'>           </span>a<span
2174style='mso-spacerun:yes'>           </span>b<span
2175style='mso-spacerun:yes'>           </span>c<span
2176style='mso-spacerun:yes'>       </span>alpha<span
2177style='mso-spacerun:yes'>        </span>beta<span
2178style='mso-spacerun:yes'>       </span>gamma<span
2179style='mso-spacerun:yes'>      </span>Volume<o:p></o:p></span></h2>
2180
2181<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2182font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2183</span><span class=GramE>values</span>:<span style='mso-spacerun:yes'>   
2184</span>9.371891<span style='mso-spacerun:yes'>    </span>9.371891<span
2185style='mso-spacerun:yes'>    </span>6.885914<span style='mso-spacerun:yes'>    
2186</span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
2187style='mso-spacerun:yes'>    </span>120.0000<span style='mso-spacerun:yes'>    
2188</span>523.777<o:p></o:p></span></h2>
2189
2190<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2191font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2192</span><span class=SpellE><span class=GramE>esds</span></span><span
2193class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2194style='mso-spacerun:yes'>    </span>0.000189<span
2195style='mso-spacerun:yes'>                </span>0.000042<span
2196style='mso-spacerun:yes'>                                          
2197</span>0.008<o:p></o:p></span></h2>
2198
2199<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2200font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2201
2202<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2203font-family:"Courier New";font-weight:normal'><span
2204style='mso-spacerun:yes'> </span>Atoms:<o:p></o:p></span></h2>
2205
2206<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2207font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
2208</span><span class=GramE>name</span><span style='mso-spacerun:yes'>     
2209</span>x<span style='mso-spacerun:yes'>         </span>y<span
2210style='mso-spacerun:yes'>         </span>z<span style='mso-spacerun:yes'>     
2211</span><span class=SpellE>frac</span><span style='mso-spacerun:yes'>   </span><span
2212class=SpellE>Uiso</span><span style='mso-spacerun:yes'>     </span>U11<span
2213style='mso-spacerun:yes'>     </span>U22<span style='mso-spacerun:yes'>    
2214</span>U33<span style='mso-spacerun:yes'>     </span>U12<span
2215style='mso-spacerun:yes'>     </span>U13<span style='mso-spacerun:yes'>    
2216</span>U23<o:p></o:p></span></h2>
2217
2218<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2219font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2220
2221<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2222font-family:"Courier New";font-weight:normal'><span
2223style='mso-spacerun:yes'>    </span>CA1<span style='mso-spacerun:yes'>    
2224</span>Ca:<o:p></o:p></span></h2>
2225
2226<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2227font-family:"Courier New";font-weight:normal'><span
2228style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2229style='mso-spacerun:yes'>   </span>0.33333<span style='mso-spacerun:yes'>  
2230</span>0.66667<span style='mso-spacerun:yes'>   </span>0.00202<span
2231style='mso-spacerun:yes'>   </span>1.000 0.00840<o:p></o:p></span></h2>
2232
2233<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2234font-family:"Courier New";font-weight:normal'><span
2235style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2236style='mso-spacerun:yes'>   </span>:<span
2237style='mso-spacerun:yes'>                       </span>0.00030<span
2238style='mso-spacerun:yes'>         </span>0.00036<o:p></o:p></span></h2>
2239
2240<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2241font-family:"Courier New";font-weight:normal'><span
2242style='mso-spacerun:yes'>    </span>CA2<span style='mso-spacerun:yes'>    
2243</span>Ca:<o:p></o:p></span></h2>
2244
2245<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2246font-family:"Courier New";font-weight:normal'><span
2247style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2248style='mso-spacerun:yes'>   </span>0.24161<span style='mso-spacerun:yes'>  
2249</span>0.99231<span style='mso-spacerun:yes'>   </span>0.25000<span
2250style='mso-spacerun:yes'>   </span>1.000 0.00712<o:p></o:p></span></h2>
2251
2252<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2253font-family:"Courier New";font-weight:normal'><span
2254style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2255style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2256</span>0.00016<span style='mso-spacerun:yes'>   </span>0.00019<span
2257style='mso-spacerun:yes'>                   </span>0.00029<o:p></o:p></span></h2>
2258
2259<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2260font-family:"Courier New";font-weight:normal'><span
2261style='mso-spacerun:yes'>     </span>P3<span style='mso-spacerun:yes'>     
2262</span>P:<o:p></o:p></span></h2>
2263
2264<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2265font-family:"Courier New";font-weight:normal'><span
2266style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2267style='mso-spacerun:yes'>   </span>0.39715<span style='mso-spacerun:yes'>  
2268</span>0.36781<span style='mso-spacerun:yes'>   </span>0.25000<span
2269style='mso-spacerun:yes'>   </span>1.000 0.00719<o:p></o:p></span></h2>
2270
2271<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2272font-family:"Courier New";font-weight:normal'><span
2273style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2274style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2275</span>0.00020<span style='mso-spacerun:yes'>   </span>0.00019<span
2276style='mso-spacerun:yes'>                   </span>0.00040<o:p></o:p></span></h2>
2277
2278<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2279font-family:"Courier New";font-weight:normal'><span
2280style='mso-spacerun:yes'>     </span>F4 <span
2281style='mso-spacerun:yes'>     </span>F:<o:p></o:p></span></h2>
2282
2283<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2284font-family:"Courier New";font-weight:normal'><span
2285style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2286style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
2287</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
2288style='mso-spacerun:yes'>   </span>1.000 0.01746<o:p></o:p></span></h2>
2289
2290<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2291font-family:"Courier New";font-weight:normal'><span
2292style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2293style='mso-spacerun:yes'>   </span>:<span
2294style='mso-spacerun:yes'>                                       </span>0.00142<o:p></o:p></span></h2>
2295
2296<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2297font-family:"Courier New";font-weight:normal'><span
2298style='mso-spacerun:yes'>     </span>O5<span style='mso-spacerun:yes'>     
2299</span>O:<o:p></o:p></span></h2>
2300
2301<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2302font-family:"Courier New";font-weight:normal'><span
2303style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2304style='mso-spacerun:yes'>   </span>0.32546<span style='mso-spacerun:yes'>  
2305</span>0.48503<span style='mso-spacerun:yes'>   </span>0.25000<span
2306style='mso-spacerun:yes'>   </span>1.000 0.00814<o:p></o:p></span></h2>
2307
2308<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2309font-family:"Courier New";font-weight:normal'><span
2310style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2311style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2312</span>0.00043<span style='mso-spacerun:yes'>   </span>0.00044<span
2313style='mso-spacerun:yes'>                   </span>0.00105<o:p></o:p></span></h2>
2314
2315<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2316font-family:"Courier New";font-weight:normal'><span
2317style='mso-spacerun:yes'>     </span>O6<span style='mso-spacerun:yes'>    
2318</span><span style='mso-spacerun:yes'> </span>O:<o:p></o:p></span></h2>
2319
2320<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2321font-family:"Courier New";font-weight:normal'><span
2322style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2323style='mso-spacerun:yes'>   </span>0.59033<span style='mso-spacerun:yes'>  
2324</span>0.46939<span style='mso-spacerun:yes'>   </span>0.25000<span
2325style='mso-spacerun:yes'>   </span>1.000 0.01114<o:p></o:p></span></h2>
2326
2327<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2328font-family:"Courier New";font-weight:normal'><span
2329style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2330style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2331</span>0.00045<span style='mso-spacerun:yes'>   </span>0.00048<span
2332style='mso-spacerun:yes'>                   </span>0.00112<o:p></o:p></span></h2>
2333
2334<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2335font-family:"Courier New";font-weight:normal'><span
2336style='mso-spacerun:yes'>     </span>O7<span style='mso-spacerun:yes'>     
2337</span>O:<o:p></o:p></span></h2>
2338
2339<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2340font-family:"Courier New";font-weight:normal'><span
2341style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2342style='mso-spacerun:yes'>   </span>0.33975<span style='mso-spacerun:yes'>  
2343</span>0.25900<span style='mso-spacerun:yes'>   </span>0.07097<span
2344style='mso-spacerun:yes'>   </span>1.000 0.01096<o:p></o:p></span></h2>
2345
2346<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2347font-family:"Courier New";font-weight:normal'><span
2348style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2349style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2350</span>0.00035<span style='mso-spacerun:yes'>   </span>0.00035<span
2351style='mso-spacerun:yes'>   </span>0.00035<span
2352style='mso-spacerun:yes'>         </span>0.00079<o:p></o:p></span></h2>
2353
2354<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2355font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2356
2357<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2358font-family:"Courier New";font-weight:normal'><span
2359style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
2360class=SpellE><span class=GramE>fap</span></span><span class=GramE><span
2361style='mso-spacerun:yes'>  </span>in</span> histogram:<span
2362style='mso-spacerun:yes'>  </span>PWDR FAP.XRA Bank 1<o:p></o:p></span></h2>
2363
2364<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2365font-family:"Courier New";font-weight:normal'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2366
2367<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2368font-family:"Courier New";font-weight:normal'><span
2369style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 3.32%, 7.53% on
2370325 reflections<o:p></o:p></span></h2>
2371
2372<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2373font-family:"Courier New";font-weight:normal'><span
2374style='mso-spacerun:yes'> </span>Bragg intensity sum = 1.16e+06<o:p></o:p></span></h2>
2375
2376<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2377font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2378
2379<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2380font-family:"Courier New";font-weight:normal'><span
2381style='mso-spacerun:yes'> </span>Size model:<span style='mso-spacerun:yes'>    
2382</span>isotropic equatorial:<span style='mso-spacerun:yes'>     </span>0.39088,
2383sig:<span style='mso-spacerun:yes'>  </span>0.0718 LG mix <span class=SpellE><span
2384class=GramE>coeff</span></span><span class=GramE>.:</span><span
2385style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
2386
2387<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2388font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2389
2390<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2391font-family:"Courier New";font-weight:normal'><span
2392style='mso-spacerun:yes'> </span><span class=SpellE>Mustrain</span> model:
2393isotropic equatorial:<span style='mso-spacerun:yes'>       </span>961.3,
2394sig:<span style='mso-spacerun:yes'>    </span>25.8 LG mix <span class=SpellE><span
2395class=GramE>coeff</span></span><span class=GramE>.:</span><span
2396style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
2397
2398<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2399font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2400
2401<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2402font-family:"Courier New";font-weight:normal'><span
2403style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
2404</span>PWDR FAP.XRA Bank <span class=GramE>1<span style='mso-spacerun:yes'> 
2405</span>histogram</span> Id:<span style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></h2>
2406
2407<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2408font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2409
2410<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2411font-family:"Courier New";font-weight:normal'><span
2412style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></h2>
2413
2414<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2415font-family:"Courier New";font-weight:normal'><span
2416style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
2417= 10.38% on 5751 observations in this histogram<o:p></o:p></span></h2>
2418
2419<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2420font-family:"Courier New";font-weight:normal'><span
2421style='mso-spacerun:yes'> </span>Other residuals: R = 8.12%, <span
2422class=SpellE>Rb</span> = 8.36%, <span class=SpellE>wRb</span> = 10.23% <span
2423class=SpellE>wRmin</span> = 5.61%<o:p></o:p></span></h2>
2424
2425<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2426font-family:"Courier New";font-weight:normal'><span
2427style='mso-spacerun:yes'> </span>Instrument type:<span
2428style='mso-spacerun:yes'>  </span>Bragg-Brentano<o:p></o:p></span></h2>
2429
2430<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2431font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2432
2433<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2434font-family:"Courier New";font-weight:normal'><span
2435style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></h2>
2436
2437<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2438font-family:"Courier New";font-weight:normal'><span
2439style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2440style='mso-spacerun:yes'>         </span>Scale<span
2441style='mso-spacerun:yes'>         </span>Shift<span style='mso-spacerun:yes'> 
2442</span>Transparency<span style='mso-spacerun:yes'>    </span><span
2443class=SpellE>SurfRoughA</span><span style='mso-spacerun:yes'>    </span><span
2444class=SpellE>SurfRoughB</span><o:p></o:p></span></h2>
2445
2446<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2447font-family:"Courier New";font-weight:normal'><span
2448style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2449style='mso-spacerun:yes'>       </span>42.2873<span
2450style='mso-spacerun:yes'>       </span>83.9821<span
2451style='mso-spacerun:yes'>        </span>0.0000<span
2452style='mso-spacerun:yes'>        </span>0.0000<span
2453style='mso-spacerun:yes'>        </span>0.0000<o:p></o:p></span></h2>
2454
2455<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2456font-family:"Courier New";font-weight:normal'><span
2457style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2458style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
2459</span>0.1442<span style='mso-spacerun:yes'>        </span>0.3609<span
2460style='mso-spacerun:yes'>                                          </span><o:p></o:p></span></h2>
2461
2462<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2463font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2464
2465<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2466font-family:"Courier New";font-weight:normal'><span
2467style='mso-spacerun:yes'> </span>Background function:<span
2468style='mso-spacerun:yes'>  </span>log interpolate<o:p></o:p></span></h2>
2469
2470<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2471font-family:"Courier New";font-weight:normal'><span
2472style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2473style='mso-spacerun:yes'>      </span>623.5<span style='mso-spacerun:yes'>    
2474</span>405.2<span style='mso-spacerun:yes'>     </span>262.1<span
2475style='mso-spacerun:yes'>       </span>154<span style='mso-spacerun:yes'>    
2476</span>104.5<span style='mso-spacerun:yes'>     </span>71.38<span
2477style='mso-spacerun:yes'>     </span>50.48<span style='mso-spacerun:yes'>    
2478</span>49.97<span style='mso-spacerun:yes'>     </span>59.71<o:p></o:p></span></h2>
2479
2480<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2481font-family:"Courier New";font-weight:normal'><span
2482style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2483style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>      
2484</span>5.36<span style='mso-spacerun:yes'>     </span>3.124<span
2485style='mso-spacerun:yes'>     </span>2.364<span style='mso-spacerun:yes'> 
2486</span><span style='mso-spacerun:yes'>   </span>1.785<span
2487style='mso-spacerun:yes'>     </span>1.334<span style='mso-spacerun:yes'>    
2488</span>1.016<span style='mso-spacerun:yes'>    </span>0.9211<span
2489style='mso-spacerun:yes'>     </span>1.141<span style='mso-spacerun:yes'>    
2490</span>1.451<o:p></o:p></span></h2>
2491
2492<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2493font-family:"Courier New";font-weight:normal'><span
2494style='mso-spacerun:yes'> </span>Background sums: empirical 6.3e+05, Debye 0,
2495peaks 0, Total 6.3e+05<o:p></o:p></span></h2>
2496
2497<h2>Step 9. Draw the structure</h2>
2498
2499<p class=MsoNormal>What we like to show is the unit cell contents with the PO<sub>4</sub><sup>-3</sup>
2500ions as <span class=SpellE>tetrahedra</span> and the Ca and F atoms as balls.
2501Begin by finding <b style='mso-bidi-font-weight:normal'><span style='font-family:
2502"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2503minor-latin;mso-bidi-theme-font:minor-latin'>Phases/<span class=SpellE>fap</span></span></b>
2504in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2505mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2506minor-latin'>GSAS-II data tree</span></b> and selecting the <b
2507style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2508mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2509minor-latin'>Draw Options</span></b> tab. The <b style='mso-bidi-font-weight:
2510normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2511minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase
2512data for <span class=SpellE>fap</span></span></b> window shows <b
2513style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2514mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2515minor-latin'>Drawing Options</span></b></p>
2516
2517<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2518 id="Picture_x0020_28" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt;
2519 height:174pt;visibility:visible;mso-wrap-style:square'>
2520 <v:imagedata src="Laboratory%20X_files/image041.png" o:title=""/>
2521</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=232
2522src="Laboratory%20X_files/image042.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
2523
2524<p class=MsoNormal>The plot will show a new tab marked <span class=SpellE><b
2525style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2526mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2527minor-latin'>fap</span></b></span> showing some balls in various colors. A unit
2528cell box is drawn with 3 colored edges (Red, Green &amp; Blue for a, b, c axes,
2529respectively). A multicolored (RGB, again) 3D cross is at the center of the
2530plot.</p>
2531
2532<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2533 id="Picture_x0020_1" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:367.5pt;
2534 height:314.25pt;visibility:visible;mso-wrap-style:square'>
2535 <v:imagedata src="Laboratory%20X_files/image017.png" o:title="" croptop="9602f"
2536  cropbottom="18161f" cropleft="42255f" cropright="8056f"/>
2537</v:shape><![endif]--><![if !vml]><img border=0 width=490 height=419
2538src="Laboratory%20X_files/image043.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
2539
2540<p class=MsoNormal>Notice the slider controls in <b style='mso-bidi-font-weight:
2541normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2542minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Drawing
2543controls; </span></b>you can change them to change the how the structure is
2544displayed. Press the <b style='mso-bidi-font-weight:normal'><span
2545style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2546mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2547tab; this will show the list of atoms that are drawn in the picture.</p>
2548
2549<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2550 id="Picture_x0020_29" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:468pt;
2551 height:174pt;visibility:visible;mso-wrap-style:square'>
2552 <v:imagedata src="Laboratory%20X_files/image044.png" o:title=""/>
2553</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=232
2554src="Laboratory%20X_files/image045.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
2555
2556<p class=MsoNormal>This is a copy of what is in the <b style='mso-bidi-font-weight:
2557normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2558minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2559table; there are columns that allow you to change how the atoms are displayed,
2560their labels and their color all controlled on an atom-by-atom basis. Now if
2561the contents of the <b style='mso-bidi-font-weight:normal'><span
2562style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2563mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2564table change (e.g. by refinement) then you must manually update the <b
2565style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2566mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2567minor-latin'>Draw Atoms</span></b> table by erasing all the <b
2568style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2569mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2570minor-latin'>Draw Atoms</span></b>. They are then automatically refreshed from
2571the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2572mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2573minor-latin'>Atoms</span></b> table with the new values. Do this by selecting
2574all the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2575mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2576minor-latin'>Draw Atoms</span></b>; double click the blank in the upper left
2577corner of the table. All atoms will be highlighted in dark gray; they will all
2578be green on the plot. Then press <b style='mso-bidi-font-weight:normal'><span
2579style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2580mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Delete
2581atoms</span></b> in the <b style='mso-bidi-font-weight:normal'><span
2582style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2583mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2584menu. All the atoms will vanish and then reappear with updated values. Now we
2585can draw the structure assured that we are using the final result from the
2586refinement. </p>
2587
2588<p class=MsoNormal>To build the structure model we want to show with PO<sub>4</sub>
2589<span class=SpellE>tetrahedra</span> and balls for the F and Ca atoms in a unit
2590cell box (the box should already be visible) do the following steps:</p>
2591
2592<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2593style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2594style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2595all the atoms in the <b style='mso-bidi-font-weight:normal'><span
2596style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2597mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2598tab by double clicking in upper left corner box of the table. All atoms in the
2599table are then displayed in dark gray and they all are green on the drawing
2600indicating their selection.</p>
2601
2602<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2603style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2604style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2605<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2606mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2607minor-latin'>Edit Figure/Fill unit cell</span></b> from the menu. The drawing
2608will show the unit cell filled with atoms in positions equivalent to the
2609original set and the <b style='mso-bidi-font-weight:normal'><span
2610style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2611mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2612table will have all of them listed. The <span class=SpellE><b style='mso-bidi-font-weight:
2613normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2614minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sym</span></b></span><b
2615style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2616mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2617minor-latin'> Op</span></b> column in the table shows the symmetry operator
2618number and unit cell translation used to generate that position.</p>
2619
2620<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2621style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2622style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Double
2623click on the column label <b style='mso-bidi-font-weight:normal'><span
2624style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2625mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>.
2626A small dialog window will appear with a list of element types in this
2627structure. Select <b style='mso-bidi-font-weight:normal'><span
2628style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2629mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b>
2630by checking the box and then press <b style='mso-bidi-font-weight:normal'><span
2631style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2632mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2633All the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2634mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2635minor-latin'>P</span></b> atoms will be bright green and they will be
2636highlighted in dark gray in the table</p>
2637
2638<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2639style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2640style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2641<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2642mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2643minor-latin'>Edit Figure/Fill CN-sphere</span></b> in the menu. Each <b
2644style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2645mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2646minor-latin'>P</span></b> atom will now have its full complement of 4 O atoms.</p>
2647
2648<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2649style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2650style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Repeat
2651step 3 to select all the <b style='mso-bidi-font-weight:normal'><span
2652style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2653mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b> atoms
2654again.</p>
2655
2656<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2657style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2658style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2659<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2660mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2661minor-latin'>Edit Figure/Atom style</span></b> from the <b style='mso-bidi-font-weight:
2662normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2663minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2664Atoms</span></b> menu. A small dialog bow will appear with a list of possible
2665atom drawing styles. Notice the first one is blank; that will cause the atom to
2666not be drawn. Select <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2667style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2668mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>polyhedra</span></b></span>
2669and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2670mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2671minor-latin'>OK</span></b>. Each <b style='mso-bidi-font-weight:normal'><span
2672style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2673mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b>
2674atom will be drawn as a brass colored polyhedron (with too many faces to be a
2675tetrahedron because a nearby Ca atom was included – this will be fixed in a
2676moment).</p>
2677
2678<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2679style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
2680style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
2681do step 3 yet again but this time select the <b style='mso-bidi-font-weight:
2682normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2683minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>O</span></b>
2684<span class=GramE>atoms.</span></p>
2685
2686<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2687style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span
2688style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2689<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2690mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2691minor-latin'>Edit Figure/Atom style</span></b> and pick the blank entry and
2692press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2693mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2694minor-latin'>OK</span></b>; the O atoms will vanish leaving some odd <span
2695class=SpellE>polyhedra</span> and the Ca and F atoms.</p>
2696
2697<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2698style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span
2699style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2700the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2701mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2702minor-latin'>Drawing Options</span></b> tab and change the <b style='mso-bidi-font-weight:
2703normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2704minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond
2705search factor</span></b> to <b style='mso-bidi-font-weight:normal'><span
2706style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2707mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.80</span></b>
2708and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2709mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2710minor-latin'>Enter</span></b>; the odd <span class=SpellE>polyhedra</span> will
2711immediately change to <span class=SpellE>tetrahedra</span>.</p>
2712
2713<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2714style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span
2715style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>You
2716can adjust the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2717"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2718minor-latin;mso-bidi-theme-font:minor-latin'>van der Waals scale</span></b> to
2719make all the balls any size you desire.</p>
2720
2721<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2722style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>11.<span
2723style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>If
2724you don’t like the fact that both Ca and F are in a very similar green, you can
2725change this. Select the <b style='mso-bidi-font-weight:normal'><span
2726style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2727mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2728tab, then do step 3 selecting the <b style='mso-bidi-font-weight:normal'><span
2729style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2730mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ca</span></b>
2731atoms.</p>
2732
2733<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2734style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>12.<span
2735style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>Select
2736<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2737mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2738minor-latin'>Edit/Atom color</span></b> in the <b style='mso-bidi-font-weight:
2739normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2740minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2741Atoms</span></b> menu. A color selection dialog box will appear (NB: this
2742dialog is operating system dependent – we will assume you are using a Windows7
2743machine). The dialog box looks like (I pressed <b style='mso-bidi-font-weight:
2744normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2745minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Define
2746Custom Colors</span></b>)</p>
2747
2748<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2749 id="Picture_x0020_31" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:339.75pt;
2750 height:245.25pt;visibility:visible;mso-wrap-style:square'>
2751 <v:imagedata src="Laboratory%20X_files/image020.png" o:title=""/>
2752</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=327
2753src="Laboratory%20X_files/image020.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2754
2755<p class=MsoNormal style='margin-left:.25in'>The steps for changing a color is
2756to either a) choose your color by finding it in <b style='mso-bidi-font-weight:
2757normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2758minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Basic
2759colors</span></b> and then press <b style='mso-bidi-font-weight:normal'><span
2760style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2761mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2762or b) press <b style='mso-bidi-font-weight:normal'><span style='font-family:
2763"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2764minor-latin;mso-bidi-theme-font:minor-latin'>Define Custom Colors</span></b>, move
2765the cross around on the spectrum display, set the vertical slider for the
2766luminosity (<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2767style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2768mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ColorSolid</span></b></span>
2769will show the result), and then press <b style='mso-bidi-font-weight:normal'><span
2770style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2771mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2772The drawing will now show that color for the atoms and the color will appear in
2773the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2774mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2775minor-latin'>Draw Atoms</span></b> table. If you don’t like your colors select <b
2776style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2777mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2778minor-latin'>Edit/Reset atom colors</span></b> to put them back to their
2779default colors. In my drawing I’ve made the Ca atoms a medium gray</p>
2780
2781<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2782 id="Picture_x0020_288" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:436.5pt;
2783 height:372pt;visibility:visible;mso-wrap-style:square'>
2784 <v:imagedata src="Laboratory%20X_files/image021.png" o:title=""/>
2785</v:shape><![endif]--><![if !vml]><img border=0 width=582 height=496
2786src="Laboratory%20X_files/image046.png" v:shapes="Picture_x0020_288"><![endif]></span></p>
2787
2788<h2>Step 10. Calculate bond distances and angles</h2>
2789
2790<p class=MsoNormal>GSAS-II will compute all the distances and angles among all
2791the atoms you select in the Atoms table with controls on the range of atom-atom
2792distances to consider either globally or by atom type. </p>
2793
2794<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2795style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2796style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>To
2797start select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2798"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2799minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab in <b
2800style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2801mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2802minor-latin'>Phases/<span class=SpellE>fap</span></span></b>.</p>
2803
2804<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2805style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2806style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2807the first Ca atoms by clicking on its row label (<span class=GramE>an</span> “<b
2808style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2809mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2810minor-latin'>0</span></b>”). Add to the selection the other Ca atom and the P
2811atom in the same way with the Ctrl key down; all will be highlighted in blue.</p>
2812
2813<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2814style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2815style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2816<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2817mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2818minor-latin'>Compute/Show Distances &amp; Angles</span></b> from the <b
2819style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2820mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2821minor-latin'>Atoms</span></b> menu. A small dialog box will appear</p>
2822
2823<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2824 id="Picture_x0020_290" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:182.25pt;
2825 height:193.5pt;visibility:visible;mso-wrap-style:square'>
2826 <v:imagedata src="Laboratory%20X_files/image023.png" o:title=""/>
2827</v:shape><![endif]--><![if !vml]><img border=0 width=243 height=258
2828src="Laboratory%20X_files/image023.png" v:shapes="Picture_x0020_290"><![endif]></span></p>
2829
2830<p class=MsoNormal style='margin-left:.25in'>Here you have individual controls
2831on various atom radii to consider for both distance and angle calculations as
2832well as global search factors. Considering our experience with drawing the PO<sub>4</sub>
2833<span class=SpellE>tetrahedra</span> the <b style='mso-bidi-font-weight:normal'><span
2834style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2835mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond</span></b>
2836and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2837mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2838minor-latin'>Angle search factors</span></b> may be too large for this case.
2839Change both to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2840"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2841minor-latin;mso-bidi-theme-font:minor-latin'>0.8</span></b> and press <b
2842style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2843mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2844minor-latin'>OK</span></b>. GSAS-II will then display on the console formatted
2845tables of individual atom distances and angles with <span class=SpellE>esds</span>
2846as appropriate for the two Ca atoms and the P atom.</p>
2847
2848<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
2849
2850<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2851style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for phase <span
2852class=SpellE>fap</span><o:p></o:p></span></p>
2853
2854<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
2855
2856<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2857
2858<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2859style='mso-spacerun:yes'> </span>Space Group: P 63/m<o:p></o:p></span></p>
2860
2861<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2862style='mso-spacerun:yes'> </span>The lattice is centrosymmetric primitive
2863hexagonal<o:p></o:p></span></p>
2864
2865<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2866style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<o:p></o:p></span></p>
2867
2868<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2869style='mso-spacerun:yes'> </span>The lattice point group is 6/m<o:p></o:p></span></p>
2870
2871<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2872style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<o:p></o:p></span></p>
2873
2874<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2875style='mso-spacerun:yes'> </span>The inversion center is located at 0<span
2876class=GramE>,0,0</span><o:p></o:p></span></p>
2877
2878<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2879
2880<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2881style='mso-spacerun:yes'> </span>The equivalent positions are:<o:p></o:p></span></p>
2882
2883<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2884
2885<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2886style='mso-spacerun:yes'> </span><span class=GramE>( 1</span>)<span
2887style='mso-spacerun:yes'>     </span>X,<span style='mso-spacerun:yes'>    
2888</span>Y,<span style='mso-spacerun:yes'>     </span>Z<span
2889style='mso-spacerun:yes'>       </span>( 2)<span style='mso-spacerun:yes'>  
2890</span>X-Y,<span style='mso-spacerun:yes'>     </span>X, 1/2+Z<o:p></o:p></span></p>
2891
2892<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2893style='mso-spacerun:yes'> </span><span class=GramE>( 3</span>)<span
2894style='mso-spacerun:yes'>    </span>-Y,<span style='mso-spacerun:yes'>  
2895</span>X-Y,<span style='mso-spacerun:yes'>     </span>Z<span
2896style='mso-spacerun:yes'>       </span>( 4)<span style='mso-spacerun:yes'>   
2897</span>-X,<span style='mso-spacerun:yes'>    </span>-Y, 1/2+Z<o:p></o:p></span></p>
2898
2899<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2900style='mso-spacerun:yes'> </span><span class=GramE>( 5</span>)<span
2901style='mso-spacerun:yes'>   </span>Y-X,<span style='mso-spacerun:yes'>   
2902</span>-X,<span style='mso-spacerun:yes'>     </span>Z<span
2903style='mso-spacerun:yes'>       </span>( 6)<span style='mso-spacerun:yes'>    
2904</span>Y,<span style='mso-spacerun:yes'>   </span>Y-X, 1/2+Z<o:p></o:p></span></p>
2905
2906<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2907
2908<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2909style='mso-spacerun:yes'> </span>Unit cell: a = 9.37189(19) b = 9.37189 c =
29106.88591(4) alpha = 90 beta = 90 gamma = 120 Volume = 523.777(8)<o:p></o:p></span></p>
2911
2912<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2913
2914<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2915style='mso-spacerun:yes'> </span>Distances &amp; angles for CA1 at<span
2916style='mso-spacerun:yes'>      </span>0.33333<span
2917style='mso-spacerun:yes'>     </span>0.66667<span style='mso-spacerun:yes'>    
2918</span>0.00202<o:p></o:p></span></p>
2919
2920<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
2921
2922<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2923style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2924</span>cell <span class=GramE>+(</span>sym. op.)<span
2925style='mso-spacerun:yes'>      </span>dist.<span style='mso-spacerun:yes'>     
2926</span>CA1<span style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
2927style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
2928style='mso-spacerun:yes'>       </span><span style='mso-spacerun:yes'>  </span><span
2929class=SpellE>CA1</span><span style='mso-spacerun:yes'>         </span><span
2930class=SpellE>CA1</span><span style='mso-spacerun:yes'>         </span><span
2931class=SpellE>CA1</span><o:p></o:p></span></p>
2932
2933<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2934style='mso-spacerun:yes'>   </span>O6<span style='mso-spacerun:yes'>         
2935</span><span class=SpellE>O6</span><o:p></o:p></span></p>
2936
2937<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2938style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2939</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
2940</span>+(<span style='mso-spacerun:yes'>  </span>-2)<span
2941style='mso-spacerun:yes'>   </span>3.471(4)<o:p></o:p></span></p>
2942
2943<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2944style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2945</span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
2946</span>+(<span style='mso-spacerun:yes'>  </span>-2)<span
2947style='mso-spacerun:yes'>   </span>3.415(4)<o:p></o:p></span></p>
2948
2949<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2950style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2951</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
2952</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
2953style='mso-spacerun:yes'>   </span>3.471(4)<o:p></o:p></span></p>
2954
2955<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2956style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2957</span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
2958</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
2959style='mso-spacerun:yes'>   </span>3.415(4)<o:p></o:p></span></p>
2960
2961<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2962style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2963</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
2964</span>+(<span style='mso-spacerun:yes'>  </span>-6)<span
2965style='mso-spacerun:yes'>   </span>3.471(4)<o:p></o:p></span></p>
2966
2967<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2968style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2969</span><span class=GramE>[ 1</span> 1 1]<span style='mso-spacerun:yes'> 
2970</span>+(<span style='mso-spacerun:yes'>  </span>-6)<span
2971style='mso-spacerun:yes'>   </span>3.415(4)<o:p></o:p></span></p>
2972
2973<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2974style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2975</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
2976</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
2977style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
2978
2979<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2980style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2981</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
2982</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
2983style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
2984
2985<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2986style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2987</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
2988</span>+(<span style='mso-spacerun:yes'>   </span>5)<span
2989style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
2990
2991<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2992style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2993</span><span class=GramE>[ 0</span> 0-1]<span style='mso-spacerun:yes'> 
2994</span>+(<span style='mso-spacerun:yes'>   </span>2)<span
2995style='mso-spacerun:yes'>  </span>2.4620(31)<o:p></o:p></span></p>
2996
2997<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2998style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2999</span><span class=GramE>[ 1</span> 1-1]<span style='mso-spacerun:yes'> 
3000</span>+(<span style='mso-spacerun:yes'>   </span>4)<span
3001style='mso-spacerun:yes'>  </span>2.4620(31)<o:p></o:p></span></p>
3002
3003<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3004style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3005</span><span class=GramE>[ 0</span> 1-1]<span style='mso-spacerun:yes'> 
3006</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
3007style='mso-spacerun:yes'>  </span>2.4620(31)<o:p></o:p></span></p>
3008
3009<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3010
3011<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3012style='mso-spacerun:yes'> </span>Distances &amp; angles for CA2 at<span
3013style='mso-spacerun:yes'>      </span>0.24161<span
3014style='mso-spacerun:yes'>     </span>0.99231<span style='mso-spacerun:yes'>    
3015</span>0.25<o:p></o:p></span></p>
3016
3017<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3018
3019<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3020style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3021</span>cell <span class=GramE>+(</span>sym. op.)<span
3022style='mso-spacerun:yes'>      </span>dist.<span
3023style='mso-spacerun:yes'>       </span>F4<span
3024style='mso-spacerun:yes'>          </span>O6<span
3025style='mso-spacerun:yes'>          </span>O7<span
3026style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
3027style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><o:p></o:p></span></p>
3028
3029<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3030style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
3031</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3032</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3033style='mso-spacerun:yes'>  </span>2.3012(11)<o:p></o:p></span></p>
3034
3035<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3036style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3037</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
3038</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
3039style='mso-spacerun:yes'>   </span>2.350(4)<o:p></o:p></span></p>
3040
3041<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3042style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3043</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3044</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3045style='mso-spacerun:yes'>  </span>2.5128(30)<o:p></o:p></span></p>
3046
3047<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3048style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3049</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3050</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
3051style='mso-spacerun:yes'>  </span>2.3434(24)<o:p></o:p></span></p>
3052
3053<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3054style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3055</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3056</span>+(<span style='mso-spacerun:yes'>  </span>-3)<span
3057style='mso-spacerun:yes'>  </span>2.3434(24)<o:p></o:p></span></p>
3058
3059<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3060style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3061</span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
3062</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
3063style='mso-spacerun:yes'>  </span>2.5128(30)<o:p></o:p></span></p>
3064
3065<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3066
3067<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3068style='mso-spacerun:yes'> </span>Distances &amp; angles for P3 at<span
3069style='mso-spacerun:yes'>      </span>0.39715<span
3070style='mso-spacerun:yes'>     </span>0.36781<span style='mso-spacerun:yes'>    
3071</span>0.25<o:p></o:p></span></p>
3072
3073<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3074
3075<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3076style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3077</span>cell <span class=GramE>+(</span>sym. op.)<span
3078style='mso-spacerun:yes'>      </span>dist.<span
3079style='mso-spacerun:yes'>       </span>O5<span
3080style='mso-spacerun:yes'>          </span>O6<span
3081style='mso-spacerun:yes'>          </span>O7<o:p></o:p></span></p>
3082
3083<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3084style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3085</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3086</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3087style='mso-spacerun:yes'>   </span>1.548(4)<o:p></o:p></span></p>
3088
3089<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3090style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3091</span><span class=GramE>[ 0</span> 0 0] <span
3092style='mso-spacerun:yes'> </span>+(<span style='mso-spacerun:yes'>  
3093</span>1)<span style='mso-spacerun:yes'>   </span>1.569(4)<span
3094style='mso-spacerun:yes'>   </span>110.37(23)<o:p></o:p></span></p>
3095
3096<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3097style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3098</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3099</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3100style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
3101</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<o:p></o:p></span></p>
3102
3103<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3104style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3105</span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
3106</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
3107style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
3108</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<span
3109style='mso-spacerun:yes'>  </span>108.74(23)<o:p></o:p></span></p>
3110
3111<p class=MsoNormal>There is probably too many bonds shown for the Ca1 atom and
3112no angles given; you can repeat the calculation with somewhat smaller Ca radii
3113to fix this. Setting the <b style='mso-bidi-font-weight:normal'><span
3114style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3115mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond</span></b>
3116and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3117mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3118minor-latin'>Angle</span></b> Ca radii to <b style='mso-bidi-font-weight:normal'><span
3119style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3120mso-hansi-theme-font:minor-latin'>2.1</span></b> and <b style='mso-bidi-font-weight:
3121normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3122minor-latin;mso-hansi-theme-font:minor-latin'>1.9</span></b>, respectively, and
3123the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3124mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Angle search
3125factor</span></b> to <b style='mso-bidi-font-weight:normal'><span
3126style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3127mso-hansi-theme-font:minor-latin'>0.95</span></b> gave</p>
3128
3129<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3130
3131<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3132style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for phase <span
3133class=SpellE>fap</span><o:p></o:p></span></p>
3134
3135<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3136
3137<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3138
3139<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3140style='mso-spacerun:yes'> </span>Space Group: P 63/m<o:p></o:p></span></p>
3141
3142<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3143style='mso-spacerun:yes'> </span>The lattice is centrosymmetric primitive
3144hexagonal<o:p></o:p></span></p>
3145
3146<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3147style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<o:p></o:p></span></p>
3148
3149<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3150style='mso-spacerun:yes'> </span>The lattice point group is 6/m<o:p></o:p></span></p>
3151
3152<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3153style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<o:p></o:p></span></p>
3154
3155<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3156style='mso-spacerun:yes'> </span>The inversion center is located at 0<span
3157class=GramE>,0,0</span><o:p></o:p></span></p>
3158
3159<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3160
3161<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3162style='mso-spacerun:yes'> </span>The equivalent positions are:<o:p></o:p></span></p>
3163
3164<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3165
3166<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3167style='mso-spacerun:yes'> </span><span class=GramE>( 1</span>)<span
3168style='mso-spacerun:yes'>     </span>X,<span style='mso-spacerun:yes'>    
3169</span>Y,<span style='mso-spacerun:yes'>     </span>Z<span
3170style='mso-spacerun:yes'>       </span>( 2)<span style='mso-spacerun:yes'>  
3171</span>X-Y,<span style='mso-spacerun:yes'>     </span>X, 1/2+Z<o:p></o:p></span></p>
3172
3173<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3174style='mso-spacerun:yes'> </span><span class=GramE>( 3</span>)<span
3175style='mso-spacerun:yes'>    </span>-Y,<span style='mso-spacerun:yes'>  
3176</span>X-Y,<span style='mso-spacerun:yes'>     </span>Z<span
3177style='mso-spacerun:yes'>       </span>( 4)<span style='mso-spacerun:yes'>   
3178</span>-X,<span style='mso-spacerun:yes'>    </span>-Y, 1/2+Z<o:p></o:p></span></p>
3179
3180<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3181style='mso-spacerun:yes'> </span><span class=GramE>( 5</span>)<span
3182style='mso-spacerun:yes'>   </span>Y-X,<span style='mso-spacerun:yes'>   
3183</span>-X,<span style='mso-spacerun:yes'>  </span><span
3184style='mso-spacerun:yes'>   </span>Z<span style='mso-spacerun:yes'>      
3185</span>( 6)<span style='mso-spacerun:yes'>     </span>Y,<span
3186style='mso-spacerun:yes'>   </span>Y-X, 1/2+Z<o:p></o:p></span></p>
3187
3188<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3189
3190<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3191style='mso-spacerun:yes'> </span>Unit cell: a = 9.37189(19) b = 9.37189 c =
31926.88591(4) alpha = 90 beta = 90 gamma = 120 Volume = 523.777(8)<o:p></o:p></span></p>
3193
3194<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3195
3196<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3197style='mso-spacerun:yes'> </span>Distances &amp; angles for CA1 at<span
3198style='mso-spacerun:yes'>      </span>0.33333<span
3199style='mso-spacerun:yes'>     </span>0.66667<span style='mso-spacerun:yes'>    
3200</span>0.00202<o:p></o:p></span></p>
3201
3202<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3203
3204<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3205style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3206</span>cell <span class=GramE>+(</span>sym. op.)<span
3207style='mso-spacerun:yes'>      </span>dist.<span
3208style='mso-spacerun:yes'>       </span>O5<span
3209style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
3210style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
3211style='mso-spacerun:yes'>          </span>O6<span
3212style='mso-spacerun:yes'>          </span><span class=SpellE>O6</span><o:p></o:p></span></p>
3213
3214<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3215style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3216</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3217</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3218style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
3219
3220<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3221style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3222</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
3223</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
3224style='mso-spacerun:yes'>  </span>2.3860(28)<span style='mso-spacerun:yes'> 
3225</span>74.44(11)<o:p></o:p></span></p>
3226
3227<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3228style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3229</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3230</span>+(<span style='mso-spacerun:yes'>   </span>5)<span
3231style='mso-spacerun:yes'>  </span>2.3860(28)<span style='mso-spacerun:yes'> 
3232</span>74.44(11)<span style='mso-spacerun:yes'>   </span>74.44(11)<o:p></o:p></span></p>
3233
3234<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3235style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3236</span><span class=GramE>[ 0</span> 0-1]<span style='mso-spacerun:yes'> 
3237</span>+(<span style='mso-spacerun:yes'>   </span>2)<span
3238style='mso-spacerun:yes'>  </span>2.4620(31)<span style='mso-spacerun:yes'> 
3239</span>124.40(11)<span style='mso-spacerun:yes'>  </span>154.16(12)<span
3240style='mso-spacerun:yes'>   </span>92.77(9)<o:p></o:p></span></p>
3241
3242<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3243style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3244</span><span class=GramE>[ 1</span> 1-1]<span style='mso-spacerun:yes'> 
3245</span>+(<span style='mso-spacerun:yes'>   </span>4)<span
3246style='mso-spacerun:yes'>  </span>2.4620(31)<span style='mso-spacerun:yes'>  
3247</span>92.77(9)<span style='mso-spacerun:yes'>   </span>124.40(11)<span
3248style='mso-spacerun:yes'>  </span>154.16(12)<span style='mso-spacerun:yes'> 
3249</span>75.80(12)<o:p></o:p></span></p>
3250
3251<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3252style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3253</span><span class=GramE>[ 0</span> 1-1]<span style='mso-spacerun:yes'> 
3254</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
3255style='mso-spacerun:yes'>  </span>2.4620(31)<span style='mso-spacerun:yes'> 
3256</span>154.16(12)<span style='mso-spacerun:yes'>   </span>92.77(9)<span
3257style='mso-spacerun:yes'>   </span>124.40(11)<span style='mso-spacerun:yes'> 
3258</span>75.80(12)<span style='mso-spacerun:yes'>   </span>75.80(12)<o:p></o:p></span></p>
3259
3260<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3261
3262<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3263style='mso-spacerun:yes'> </span>Distances &amp; angles for CA2 at<span
3264style='mso-spacerun:yes'>      </span>0.24161<span
3265style='mso-spacerun:yes'>     </span>0.99231<span style='mso-spacerun:yes'>    
3266</span>0.25<o:p></o:p></span></p>
3267
3268<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3269
3270<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3271style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3272</span>cell <span class=GramE>+(</span>sym. op.)<span
3273style='mso-spacerun:yes'>      </span>dist.<span
3274style='mso-spacerun:yes'>       </span>F4<span
3275style='mso-spacerun:yes'>          </span>O6<span
3276style='mso-spacerun:yes'>          </span>O7<span
3277style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
3278style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><o:p></o:p></span></p>
3279
3280<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3281style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
3282</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3283</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3284style='mso-spacerun:yes'>  </span>2.3012(11)<o:p></o:p></span></p>
3285
3286<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3287style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3288</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
3289</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
3290style='mso-spacerun:yes'>   </span>2.350(4)<span style='mso-spacerun:yes'>  
3291</span>152.07(12)<o:p></o:p></span></p>
3292
3293<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3294style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3295</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3296</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3297style='mso-spacerun:yes'>  </span>2.5128(30)<span style='mso-spacerun:yes'>  
3298</span>81.10(7)<span style='mso-spacerun:yes'>   </span>74.63(11)<o:p></o:p></span></p>
3299
3300<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3301style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3302</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3303</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
3304style='mso-spacerun:yes'>  </span>2.3434(24)<span style='mso-spacerun:yes'> 
3305</span>102.85(8)<span style='mso-spacerun:yes'>    </span>85.36(8)<span
3306style='mso-spacerun:yes'>   </span>135.15(12)<o:p></o:p></span></p>
3307
3308<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3309style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3310</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
3311</span>+(<span style='mso-spacerun:yes'>  </span>-3)<span
3312style='mso-spacerun:yes'>  </span>2.3434(24)<span style='mso-spacerun:yes'> 
3313</span>102.85(8)<span style='mso-spacerun:yes'>    </span>85.36(8)<span
3314style='mso-spacerun:yes'>    </span>77.50(6)<span style='mso-spacerun:yes'>  
3315</span>141.17(14)<o:p></o:p></span></p>
3316
3317<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3318style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3319</span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
3320</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
3321style='mso-spacerun:yes'>  </span>2.5128(30)<span style='mso-spacerun:yes'>  
3322</span>81.10(7)<span style='mso-spacerun:yes'>   </span>74.63(11)<span
3323style='mso-spacerun:yes'>   </span>58.76(12)<span style='mso-spacerun:yes'>   
3324</span>77.50(6)<span style='mso-spacerun:yes'>   </span>135.15(12)<o:p></o:p></span></p>
3325
3326<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
3327
3328<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3329style='mso-spacerun:yes'> </span>Distances &amp; angles for P3 at<span
3330style='mso-spacerun:yes'>      </span>0.39715<span
3331style='mso-spacerun:yes'>     </span>0.36781<span style='mso-spacerun:yes'>    
3332</span>0.25<o:p></o:p></span></p>
3333
3334<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
3335
3336<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3337style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
3338</span>cell <span class=GramE>+(</span>sym. op.)<span
3339style='mso-spacerun:yes'>      </span>dist.<span
3340style='mso-spacerun:yes'>       </span>O5<span
3341style='mso-spacerun:yes'>          </span>O6<span
3342style='mso-spacerun:yes'>          </span>O7<o:p></o:p></span></p>
3343
3344<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3345style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
3346</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3347</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3348style='mso-spacerun:yes'>   </span>1.548(4)<o:p></o:p></span></p>
3349
3350<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3351style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
3352</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3353</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3354style='mso-spacerun:yes'>   </span>1.569(4)<span style='mso-spacerun:yes'>  
3355</span>110.37(23)<o:p></o:p></span></p>
3356
3357<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3358style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3359</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
3360</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
3361style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
3362</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<o:p></o:p></span></p>
3363
3364<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
3365style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
3366</span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
3367</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
3368style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
3369</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<span
3370style='mso-spacerun:yes'>  </span>108.74(23)<o:p></o:p></span></p>
3371
3372<p class=MsoNormal><span class=GramE>which</span> is probably more reasonable.</p>
3373
3374<p class=MsoNormal>This concludes this tutorial for Rietveld refinement of <span
3375class=SpellE>fluroapatite</span>.</p>
3376
3377<p class=MsoNormal style='margin-left:.25in'><o:p>&nbsp;</o:p></p>
3378
3379<p class=MsoNormal style='margin-left:.25in'><o:p>&nbsp;</o:p></p>
3380
3381</div>
3382
3383</body>
3384
3385</html>
Note: See TracBrowser for help on using the repository browser.