Changeset 1735


Ignore:
Timestamp:
Mar 18, 2015 10:36:16 AM (7 years ago)
Author:
vondreele
Message:

revise LabData? exercise

Location:
Tutorials/LabData
Files:
20 edited

Legend:

Unmodified
Added
Removed
  • Tutorials/LabData/Laboratory X.htm

    r1705 r1735  
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    2323  <o:Author>Von Dreele</o:Author>
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     132  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     133   UnhideWhenUsed="true" Name="toc 5"/>
     134  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     135   UnhideWhenUsed="true" Name="toc 6"/>
     136  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     137   UnhideWhenUsed="true" Name="toc 7"/>
     138  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     139   UnhideWhenUsed="true" Name="toc 8"/>
     140  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     141   UnhideWhenUsed="true" Name="toc 9"/>
     142  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     143   Name="Normal Indent"/>
     144  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     145   Name="footnote text"/>
     146  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     147   Name="annotation text"/>
     148  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     149   Name="header"/>
     150  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     151   Name="footer"/>
     152  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     153   Name="index heading"/>
     154  <w:LsdException Locked="false" Priority="35" SemiHidden="true"
     155   UnhideWhenUsed="true" QFormat="true" Name="caption"/>
     156  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     157   Name="table of figures"/>
     158  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     159   Name="envelope address"/>
     160  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     161   Name="envelope return"/>
     162  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     163   Name="footnote reference"/>
     164  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     165   Name="annotation reference"/>
     166  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     167   Name="line number"/>
     168  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     169   Name="page number"/>
     170  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     171   Name="endnote reference"/>
     172  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     173   Name="endnote text"/>
     174  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     175   Name="table of authorities"/>
     176  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     177   Name="macro"/>
     178  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     179   Name="toa heading"/>
     180  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     181   Name="List"/>
     182  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     183   Name="List Bullet"/>
     184  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     185   Name="List Number"/>
     186  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     187   Name="List 2"/>
     188  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     189   Name="List 3"/>
     190  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     191   Name="List 4"/>
     192  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     193   Name="List 5"/>
     194  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     195   Name="List Bullet 2"/>
     196  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     197   Name="List Bullet 3"/>
     198  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     199   Name="List Bullet 4"/>
     200  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     201   Name="List Bullet 5"/>
     202  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     203   Name="List Number 2"/>
     204  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     205   Name="List Number 3"/>
     206  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     207   Name="List Number 4"/>
     208  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     209   Name="List Number 5"/>
     210  <w:LsdException Locked="false" Priority="10" QFormat="true" Name="Title"/>
     211  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     212   Name="Closing"/>
     213  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     214   Name="Signature"/>
     215  <w:LsdException Locked="false" Priority="1" SemiHidden="true"
     216   UnhideWhenUsed="true" Name="Default Paragraph Font"/>
     217  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     218   Name="Body Text"/>
     219  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     220   Name="Body Text Indent"/>
     221  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     222   Name="List Continue"/>
     223  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     224   Name="List Continue 2"/>
     225  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     226   Name="List Continue 3"/>
     227  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     228   Name="List Continue 4"/>
     229  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     230   Name="List Continue 5"/>
     231  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     232   Name="Message Header"/>
     233  <w:LsdException Locked="false" Priority="11" QFormat="true" Name="Subtitle"/>
     234  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     235   Name="Salutation"/>
     236  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     237   Name="Date"/>
     238  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     239   Name="Body Text First Indent"/>
     240  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     241   Name="Body Text First Indent 2"/>
     242  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     243   Name="Note Heading"/>
     244  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     245   Name="Body Text 2"/>
     246  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     247   Name="Body Text 3"/>
     248  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     249   Name="Body Text Indent 2"/>
     250  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     251   Name="Body Text Indent 3"/>
     252  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     253   Name="Block Text"/>
     254  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     255   Name="Hyperlink"/>
     256  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     257   Name="FollowedHyperlink"/>
     258  <w:LsdException Locked="false" Priority="22" QFormat="true" Name="Strong"/>
     259  <w:LsdException Locked="false" Priority="20" QFormat="true" Name="Emphasis"/>
     260  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     261   Name="Document Map"/>
     262  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     263   Name="Plain Text"/>
     264  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     265   Name="E-mail Signature"/>
     266  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     267   Name="HTML Top of Form"/>
     268  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     269   Name="HTML Bottom of Form"/>
     270  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     271   Name="Normal (Web)"/>
     272  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     273   Name="HTML Acronym"/>
     274  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     275   Name="HTML Address"/>
     276  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     277   Name="HTML Cite"/>
     278  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     279   Name="HTML Code"/>
     280  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     281   Name="HTML Definition"/>
     282  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     283   Name="HTML Keyboard"/>
     284  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     285   Name="HTML Preformatted"/>
     286  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     287   Name="HTML Sample"/>
     288  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     289   Name="HTML Typewriter"/>
     290  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     291   Name="HTML Variable"/>
     292  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     293   Name="Normal Table"/>
     294  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     295   Name="annotation subject"/>
     296  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     297   Name="No List"/>
     298  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     299   Name="Outline List 1"/>
     300  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     301   Name="Outline List 2"/>
     302  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     303   Name="Outline List 3"/>
     304  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     305   Name="Table Simple 1"/>
     306  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     307   Name="Table Simple 2"/>
     308  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     309   Name="Table Simple 3"/>
     310  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     311   Name="Table Classic 1"/>
     312  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     313   Name="Table Classic 2"/>
     314  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     315   Name="Table Classic 3"/>
     316  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     317   Name="Table Classic 4"/>
     318  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     319   Name="Table Colorful 1"/>
     320  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     321   Name="Table Colorful 2"/>
     322  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     323   Name="Table Colorful 3"/>
     324  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     325   Name="Table Columns 1"/>
     326  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     327   Name="Table Columns 2"/>
     328  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     329   Name="Table Columns 3"/>
     330  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     331   Name="Table Columns 4"/>
     332  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     333   Name="Table Columns 5"/>
     334  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     335   Name="Table Grid 1"/>
     336  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     337   Name="Table Grid 2"/>
     338  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     339   Name="Table Grid 3"/>
     340  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     341   Name="Table Grid 4"/>
     342  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     343   Name="Table Grid 5"/>
     344  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     345   Name="Table Grid 6"/>
     346  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     347   Name="Table Grid 7"/>
     348  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     349   Name="Table Grid 8"/>
     350  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     351   Name="Table List 1"/>
     352  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     353   Name="Table List 2"/>
     354  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     355   Name="Table List 3"/>
     356  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     357   Name="Table List 4"/>
     358  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     359   Name="Table List 5"/>
     360  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     361   Name="Table List 6"/>
     362  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     363   Name="Table List 7"/>
     364  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     365   Name="Table List 8"/>
     366  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     367   Name="Table 3D effects 1"/>
     368  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     369   Name="Table 3D effects 2"/>
     370  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     371   Name="Table 3D effects 3"/>
     372  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     373   Name="Table Contemporary"/>
     374  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     375   Name="Table Elegant"/>
     376  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     377   Name="Table Professional"/>
     378  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     379   Name="Table Subtle 1"/>
     380  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     381   Name="Table Subtle 2"/>
     382  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     383   Name="Table Web 1"/>
     384  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     385   Name="Table Web 2"/>
     386  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     387   Name="Table Web 3"/>
     388  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     389   Name="Balloon Text"/>
     390  <w:LsdException Locked="false" Priority="59" Name="Table Grid"/>
     391  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     392   Name="Table Theme"/>
     393  <w:LsdException Locked="false" SemiHidden="true" Name="Placeholder Text"/>
     394  <w:LsdException Locked="false" Priority="1" QFormat="true" Name="No Spacing"/>
     395  <w:LsdException Locked="false" Priority="60" Name="Light Shading"/>
     396  <w:LsdException Locked="false" Priority="61" Name="Light List"/>
     397  <w:LsdException Locked="false" Priority="62" Name="Light Grid"/>
     398  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1"/>
     399  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2"/>
     400  <w:LsdException Locked="false" Priority="65" Name="Medium List 1"/>
     401  <w:LsdException Locked="false" Priority="66" Name="Medium List 2"/>
     402  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1"/>
     403  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2"/>
     404  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3"/>
     405  <w:LsdException Locked="false" Priority="70" Name="Dark List"/>
     406  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading"/>
     407  <w:LsdException Locked="false" Priority="72" Name="Colorful List"/>
     408  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/>
     409  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
     410  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
     411  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
     412  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
     413  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
     414  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
     415  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
     416  <w:LsdException Locked="false" Priority="34" QFormat="true"
     417   Name="List Paragraph"/>
     418  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
     419  <w:LsdException Locked="false" Priority="30" QFormat="true"
     420   Name="Intense Quote"/>
     421  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
     422  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
     423  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
     424  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
     425  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
     426  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
     427  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
     428  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
     429  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
     430  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
     431  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
     432  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
     433  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
     434  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
     435  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
     436  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
     437  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
     438  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
     439  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
     440  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
     441  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
     442  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
     443  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
     444  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
     445  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
     446  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
     447  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
     448  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
     449  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
     450  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
     451  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
     452  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
     453  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
     454  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
     455  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
     456  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
     457  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
     458  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
     459  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
     460  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
     461  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
     462  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
     463  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
     464  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
     465  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
     466  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
     467  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
     468  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
     469  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
     470  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
     471  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
     472  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
     473  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
     474  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
     475  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
     476  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
     477  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
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    9761294<p class=MsoNormal>In this tutorial you will refine the structure of <span
    9771295class=SpellE>fluoroapatite</span>, <span class=GramE>Ca<sub>5</sub>F(</span>PO<sub>4</sub>)<sub>3</sub>,
    978 using constant wavelength laboratory X-ray powder diffraction data. At the completion
    979 of the refinement you will then prepare a drawing of the <span class=SpellE>fluoroapatite</span>
    980 structure. The structure is hexagonal with four different kinds of atoms spread
    981 over seven different sites. The data was taken on a conventional Bragg-Brentano
    982 powder diffractometer using <span class=SpellE>CuK</span><sub><span
    983 style='font-family:Symbol'>a</span></sub> radiation.</p>
    984 
    985 <p class=MsoNormal>If you have not done so already, <a
    986 href="Starting%20GSAS.htm">start GSAS-II</a>.</p>
    987 
    988 <p class=MsoNormal>We suggest that you do the <a
    989 href="Neutron%20CW%20Powder%20Data.htm">CW Neutron powder</a> exercise first
    990 before doing this one. Some things are covered there in more detail that we
    991 will not cover here.</p>
     1296using constant wavelength laboratory X-ray powder diffraction data. At the
     1297completion of the refinement you will then prepare a drawing of the <span
     1298class=SpellE>fluoroapatite</span> structure. The structure is hexagonal with
     1299four different kinds of atoms spread over seven different sites. The data was
     1300taken on a conventional Bragg-Brentano powder diffractometer using <span
     1301class=SpellE>CuK</span><sub><span style='font-family:Symbol'>a</span></sub>
     1302radiation.</p>
     1303
     1304<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
     1305
     1306<p class=MsoNormal>We suggest that you do the <b style='mso-bidi-font-weight:
     1307normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1308minor-latin;mso-hansi-theme-font:minor-latin'>Neutron CW Powder Data</span></b>
     1309exercise first before doing this one. Some things are covered there in more
     1310detail that we will not cover here.</p>
    9921311
    9931312<h2>Step 1: read in the data file</h2>
     
    9961315style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    9971316style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
    998 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1317the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    9991318mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    10001319Calibri;mso-bidi-theme-font:minor-latin'>Import/Import Powder Data/from GSAS
     
    10031322files) defined for GSAS (angles in <span class=SpellE>centidegrees</span>). The
    10041323<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1005 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1324style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    10061325mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    10071326minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
    10081327class=SpellE>Topas</span>, etc. can also be read via the <b style='mso-bidi-font-weight:
    1009 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1328normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    10101329minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    10111330mso-bidi-theme-font:minor-latin'>Import/Import Powder Data</span></b>
    10121331menus.<span style='mso-spacerun:yes'>  </span>Change the file directory to <b
    1013 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1014 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1015 Calibri;mso-bidi-theme-font:minor-latin'>Exercises/<span class=SpellE>fluroapatite</span></span></b><span
    1016 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1332style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1333mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1334Calibri;mso-bidi-theme-font:minor-latin'>exercises/<span class=SpellE>LabData</span></span></b><span
     1335style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    10171336mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    10181337minor-latin'> to find the file; you will need to change the file type to <b
     
    10231342style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    10241343style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    1025 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1344the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    10261345mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    10271346Calibri;mso-bidi-theme-font:minor-latin'>FAP.XRA</span></b><span
    1028 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1347style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    10291348mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    10301349minor-latin'> data</span> file in the first dialog and press <b
    1031 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1350style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    10321351mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    10331352Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
    10341353Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span
    1035 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1354style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    10361355mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    10371356minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
    1038 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1357style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    10391358mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    10401359minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
    1041 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1360style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    10421361mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    10431362Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to
     
    10471366style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    10481367style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    1049 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1368the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    10501369mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    10511370Calibri;mso-bidi-theme-font:minor-latin'>INST_XRY.PRM</span></b> instrument
    10521371parameter file in the second dialog and press <b style='mso-bidi-font-weight:
    1053 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1372normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    10541373minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    10551374mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
    10561375
    10571376<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
    1058 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1377style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    10591378mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    10601379minor-latin'>GSAS-II data tree</span></b> window will have several entries and
     
    10811400 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
    10821401 <o:lock v:ext="edit" aspectratio="t"/>
    1083 </v:shapetype><v:shape id="Picture_x0020_6" o:spid="_x0000_i1044" type="#_x0000_t75"
    1084  style='width:525pt;height:450pt;visibility:visible;mso-wrap-style:square'>
     1402</v:shapetype><v:shape id="_x0000_i1044" type="#_x0000_t75" style='width:525pt;
     1403 height:450pt;visibility:visible;mso-wrap-style:square'>
    10851404 <v:imagedata src="Laboratory%20X_files/image001.png" o:title=""/>
    1086 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1087 src="Laboratory%20X_files/image001.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
     1405</v:shape><![endif]--><![if !vml]><img width=700 height=600
     1406src="Laboratory%20X_files/image001.png" v:shapes="_x0000_i1044"><![endif]></span></p>
    10881407
    10891408<h2>Step 2: Create the phase</h2>
     
    11331452  padding:0in 5.4pt 0in 5.4pt'>
    11341453  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
    1135   mso-add-space:auto;text-align:center'><span class=SpellE>Ca</span></p>
     1454  mso-add-space:auto;text-align:center'>Ca</p>
    11361455  </td>
    11371456  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
     
    11621481  padding:0in 5.4pt 0in 5.4pt'>
    11631482  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
    1164   mso-add-space:auto;text-align:center'><span class=SpellE>Ca</span></p>
     1483  mso-add-space:auto;text-align:center'>Ca</p>
    11651484  </td>
    11661485  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
     
    13351654<p class=MsoNormal>To import the <span class=SpellE>fluroapatite</span> phase
    13361655information from the file FAP.EXP use the <b style='mso-bidi-font-weight:normal'><span
    1337 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1656style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13381657mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    13391658minor-latin'>Import/Import Phase menu</span></b> <span class=SpellE>menu</span>
    1340 to see a <span class=SpellE>pulldown</span> menu. Select <b style='mso-bidi-font-weight:
    1341 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1659to see a pulldown menu. Select <b style='mso-bidi-font-weight:normal'><span
     1660style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1661mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1662minor-latin'>from GSAS .EXP file. </span></b>The file selection dialog will
     1663still be set to the directory the data was found; click on <b style='mso-bidi-font-weight:
     1664normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    13421665minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1343 mso-bidi-theme-font:minor-latin'>from GSAS .EXP file. </span></b>The file
    1344 selection dialog will still be set to the directory the data was found; click
    1345 on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1346 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1347 Calibri;mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b> and <b
    1348 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1349 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1350 Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b> to open it. A small
    1351 dialog box with a phase name of ‘<span class=SpellE><b style='mso-bidi-font-weight:
    1352 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1666mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b> and <b style='mso-bidi-font-weight:
     1667normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    13531668minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1354 mso-bidi-theme-font:minor-latin'>fap</span></b></span>’ will appear. We didn’t
    1355 change it so press <b style='mso-bidi-font-weight:normal'><span
    1356 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1669mso-bidi-theme-font:minor-latin'>Open</span></b> to open it. You will see an <span
     1670class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1671"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1672minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
     1673style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1674mso-hansi-theme-font:minor-latin'> this the file you want?</span></b> <span
     1675class=GramE>dialog</span>; press <b style='mso-bidi-font-weight:normal'><span
     1676style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1677mso-hansi-theme-font:minor-latin'>Yes</span></b> to proceed. A small dialog box
     1678with a phase name of ‘<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1679style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13571680mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1358 minor-latin'>OK</span></b> to accept it. </p>
    1359 
    1360 <h2>Step 3 Add the powder data to the phase</h2>
     1681minor-latin'>fap</span></b></span>’ will appear. We didn’t change it so press <b
     1682style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1683mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1684Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b> to accept it. Next an <b
     1685style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1686mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Add
     1687histogram(s)</span></b> dialog will appear; select the <b style='mso-bidi-font-weight:
     1688normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1689minor-latin;mso-hansi-theme-font:minor-latin'>PWDR FAP.XRA</span></b> item and
     1690press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1691mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.</p>
     1692
     1693<h2>Step 3 First view of the general phase information</h2>
    13611694
    13621695<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
    1363 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1696style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13641697mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    13651698minor-latin'>GSAS-II data tree</span></b> should now have a <b
    1366 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1699style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    13671700mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    13681701Calibri;mso-bidi-theme-font:minor-latin'>Phase</span></b> entry of <span
    13691702class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1370 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1703"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    13711704minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>fap</span></b></span>.
    13721705Select it.to view the <span class=SpellE>fap</span> phase information</p>
    13731706
    13741707<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1375  id="_x0000_i1043" type="#_x0000_t75" style='width:545.25pt;height:454.5pt;
    1376  visibility:visible;mso-wrap-style:square'>
     1708 id="Picture_x0020_6" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:487.5pt;
     1709 height:375pt;visibility:visible;mso-wrap-style:square'>
    13771710 <v:imagedata src="Laboratory%20X_files/image002.png" o:title=""/>
    1378 </v:shape><![endif]--><![if !vml]><img border=0 width=727 height=606
    1379 src="Laboratory%20X_files/image002.png" v:shapes="_x0000_i1043"><![endif]></span></p>
     1711</v:shape><![endif]--><![if !vml]><img border=0 width=650 height=500
     1712src="Laboratory%20X_files/image002.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
    13801713
    13811714<p class=MsoNormal>You can see that the number of each kind of atom gives 2
    1382 formula units per cell. To add the powder data to this phase click on the Data
    1383 tab and then select <b style='mso-bidi-font-weight:normal'><span
    1384 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1715formula units per cell. The <b style='mso-bidi-font-weight:normal'><span
     1716style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13851717mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1386 minor-latin'>Edit/Add powder histograms</span></b> from the menu. A <b
    1387 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1388 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1389 Calibri;mso-bidi-theme-font:minor-latin'>Use data</span></b> window will appear
    1390 with only one choice <b style='mso-bidi-font-weight:normal'><span
    1391 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1392 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1393 minor-latin'>PWDR FAP.XRA: BANK 1</span></b>. Select it and press <b
    1394 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1395 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1396 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. The <b
    1397 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1398 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1399 Calibri;mso-bidi-theme-font:minor-latin'>Data</span></b> tab will change; press
    1400 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1401 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1402 Calibri;mso-bidi-theme-font:minor-latin'>Show PWDR FAP.XRA: BANK 1</span></b>
    1403 check box; the window will change again</p>
     1718minor-latin'>Data</span></b> tab will show the sample broadening information,
     1719etc. associated with the powder data set we just loaded.</p>
    14041720
    14051721<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1406  id="_x0000_i1042" type="#_x0000_t75" style='width:480pt;height:315pt;
    1407  visibility:visible;mso-wrap-style:square'>
     1722 id="Picture_x0020_22" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:342.75pt;
     1723 height:375pt;visibility:visible;mso-wrap-style:square'>
    14081724 <v:imagedata src="Laboratory%20X_files/image003.png" o:title=""/>
    1409 </v:shape><![endif]--><![if !vml]><img border=0 width=640 height=420
    1410 src="Laboratory%20X_files/image003.png" v:shapes="_x0000_i1042"><![endif]></span></p>
    1411 
    1412 <p class=MsoNormal>We will return to this window later when we consider the effect
    1413 of crystallite size and mustrain broadening.</p>
     1725</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=500
     1726src="Laboratory%20X_files/image003.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
     1727
     1728<p class=MsoNormal>We will return to this window later when we consider the
     1729effect of crystallite size and mustrain broadening.</p>
    14141730
    14151731<h2>Step 4: Adjust background parameterization</h2>
     
    14191735at the high angle end as well. The default background function doesn’t handle
    14201736this very well so find the <b style='mso-bidi-font-weight:normal'><span
    1421 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1737style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    14221738mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    14231739minor-latin'>Background</span></b> item under <b style='mso-bidi-font-weight:
    1424 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1740normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    14251741minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    14261742mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1</span></b> in the <b
    1427 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1743style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14281744mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    14291745Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and press
    1430 it. The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1746it. The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14311747mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    14321748Calibri;mso-bidi-theme-font:minor-latin'>Background</span></b> window will
     
    14411757
    14421758<p class=MsoNormal>Change the background function to <b style='mso-bidi-font-weight:
    1443 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1759normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    14441760minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    14451761mso-bidi-theme-font:minor-latin'>log interpolate</span></b> and the number of
    14461762coefficients to <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1447 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1763"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    14481764minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>9. </span></b>This
    14491765will put background points at the two limits and at equal spaces in <span
    14501766class=GramE>log(</span>2<span style='font-family:Symbol'>Q</span>) in between
    14511767so there are more where the background is changing most rapidly. A linear
    1452 interpolation is then used to compute the background for all points in the
    1453 pattern during the Rietveld refinement.</p>
     1768interpolation is then used to compute the background for all points in the pattern
     1769during the Rietveld refinement.</p>
    14541770
    14551771<h2>Step 5 1<sup>st</sup> Rietveld refinement</h2>
     
    14571773<p class=MsoNormal>You are now ready for the 1<sup>st</sup> Rietveld
    14581774refinement; the histogram scale (found in <b style='mso-bidi-font-weight:normal'><span
    1459 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1775style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    14601776mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    14611777minor-latin'>Sample Parameters</span></b>) and background will be refined.
    1462 Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1778Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14631779mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    14641780Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> in the <b
    1465 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1781style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14661782mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    14671783Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> menu. You
    1468 will be asked for a project file <span class=GramE>name,</span> we used ‘<span
    1469 class=SpellE>f<b style='mso-bidi-font-weight:normal'><span style='font-family:
    1470 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1471 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>ap</span></b></span>’
    1472 and made the file <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1473 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1784will be asked for a project file name, we used ‘<span class=SpellE>f<b
     1785style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1786mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1787Calibri;mso-bidi-theme-font:minor-latin'>ap</span></b></span>’ and made the
     1788file <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1789style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    14741790mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1475 minor-latin'>fap.gpx</span></b></span>. The <span class=GramE>refinement
    1476 proceeds and when complete</span> (<span class=SpellE>Rwp</span> ~42.8%) a
    1477 small dialog box will appear asking <b style='mso-bidi-font-weight:normal'><span
    1478 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1479 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1480 minor-latin'>Load new result?</span></b> Press <b style='mso-bidi-font-weight:
    1481 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1482 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1483 mso-bidi-theme-font:minor-latin'>OK</span></b>; the windows will be updated and
    1484 a new plot is displayed.</p>
     1791minor-latin'>fap.gpx</span></b></span>. The refinement proceeds and when
     1792complete (<span class=SpellE>Rwp</span> ~45.2%) a small dialog box will appear
     1793asking <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1794mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1795Calibri;mso-bidi-theme-font:minor-latin'>Load new result?</span></b> Press <b
     1796style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1797mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1798Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>; the windows will be
     1799updated and a new plot is displayed.</p>
    14851800
    14861801<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1487  id="_x0000_i1040" type="#_x0000_t75" style='width:525pt;height:450pt;
    1488  visibility:visible;mso-wrap-style:square'>
     1802 id="Picture_x0020_24" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
     1803 height:450pt;visibility:visible;mso-wrap-style:square'>
    14891804 <v:imagedata src="Laboratory%20X_files/image005.png" o:title=""/>
    14901805</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1491 src="Laboratory%20X_files/image005.png" v:shapes="_x0000_i1040"><![endif]></span></p>
    1492 
    1493 <p class=MsoNormal><span class=GramE>Expanding the plot shows that much of the
    1494 difference is that the calculated peaks are out of place.</span> This is due to
    1495 lattice parameters and also that in this Bragg-Brentano experiment the sample
    1496 position is offset from the focusing circle. <b style='mso-bidi-font-weight:
    1497 normal'>Important</b>: this is the most likely reason for peaks displacement
    1498 errors in laboratory data, not the zero point. The lattice parameter flag is on
    1499 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1500 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1501 Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab for the <b
    1502 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1806src="Laboratory%20X_files/image005.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
     1807
     1808<p class=MsoNormal>Expanding the plot shows that much of the difference is that
     1809the calculated peaks are out of place. This is due to lattice parameters and
     1810also that in this Bragg-Brentano experiment the sample position is offset from
     1811the focusing circle. <b style='mso-bidi-font-weight:normal'>Important</b>: this
     1812is the most likely reason for peaks displacement errors in laboratory data, not
     1813the zero point. The lattice parameter flag is on the <b style='mso-bidi-font-weight:
     1814normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1815minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1816mso-bidi-theme-font:minor-latin'>General</span></b> tab for the <b
     1817style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15031818mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    15041819Calibri;mso-bidi-theme-font:minor-latin'>Phase</span></b> <span class=SpellE><b
    1505 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1506 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1507 Calibri;mso-bidi-theme-font:minor-latin'>fap</span></b></span> and the sample
    1508 displacement is found on the <b style='mso-bidi-font-weight:normal'><span
    1509 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1820style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1821mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1822Calibri;mso-bidi-theme-font:minor-latin'>fap</span></b></span> and the sample displacement
     1823is found on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1824"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1825minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Sample
     1826Parameters</span></b> item under <b style='mso-bidi-font-weight:normal'><span
     1827style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    15101828mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1511 minor-latin'>Sample Parameters</span></b> item under <b style='mso-bidi-font-weight:
    1512 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1829minor-latin'>PWDR FAP.XRA: BANK1 </span></b>in the <b style='mso-bidi-font-weight:
     1830normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    15131831minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1514 mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1 </span></b>in the <b
    1515 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1516 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1517 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. Go to
    1518 both places and set those flags.</p>
     1832mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. Go to both
     1833places and set those flags; make sure that the <b style='mso-bidi-font-weight:
     1834normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1835minor-latin;mso-hansi-theme-font:minor-latin'>Diffractometer type</span></b> is
     1836<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1837mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Bragg-Brentano</span></b>.</p>
    15191838
    15201839<h2>Step 6 2<sup>nd</sup> Rietveld refinement</h2>
    15211840
    15221841<p class=MsoNormal>Now do the Rietveld refinement by <b style='mso-bidi-font-weight:
    1523 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1842normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    15241843minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    15251844mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu on <b
    1526 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1845style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15271846mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    15281847Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.
     
    15861905    <div v:shape="Text_x0020_Box_x0020_2" style='padding:3.6pt 7.2pt 3.6pt 7.2pt'
    15871906    class=shape>
    1588     <p class=MsoNormal><span style='font-size:10.0pt;font-family:"Calibri","sans-serif";
     1907    <p class=MsoNormal><span style='font-size:10.0pt;font-family:"Calibri",sans-serif;
    15891908    mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;
    15901909    mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;
     
    16051924</table>
    16061925
    1607 </span><![endif]><span style='font-size:10.0pt;font-family:"Calibri","sans-serif";
    1608 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
    1609 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
    1610 mso-bidi-theme-font:minor-bidi;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1926</span><![endif]><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    16111927 id="Picture_x0020_25" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;
    16121928 height:450pt;visibility:visible;mso-wrap-style:square'>
     
    16161932
    16171933<p class=MsoNormal><span class=GramE>noticeably</span> improved (<span
    1618 class=SpellE>Rwp</span> ~17%). Close inspection (see inset) shows that most of
    1619 the differences are in the widths of the peaks so we should refine crystallite
    1620 size and <span class=SpellE>mustrain</span> parameters next.</p>
     1934class=SpellE>Rwp</span> ~14.5%). Close inspection (see inset) shows that most
     1935of the differences are in the widths of the peaks so we should refine
     1936crystallite size and <span class=SpellE>mustrain</span> parameters next.</p>
    16211937
    16221938<h2>Step 7 3<sup>rd</sup> Rietveld refinement</h2>
    16231939
    16241940<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
    1625 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1941style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16261942mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    16271943minor-latin'>Phases/<span class=SpellE>fap</span></span></b> item in the <b
    1628 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1944style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16291945mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    16301946Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and then
    16311947select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1632 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1948"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    16331949minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Data</span></b>
    16341950tab and set the refine flags for both size and <span class=SpellE>mustrain</span>.
     
    16361952
    16371953<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1638  id="Picture_x0020_20" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:342.75pt;
    1639  height:274.5pt;visibility:visible;mso-wrap-style:square'>
     1954 id="Picture_x0020_26" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:342.75pt;
     1955 height:375pt;visibility:visible;mso-wrap-style:square'>
    16401956 <v:imagedata src="Laboratory%20X_files/image009.png" o:title=""/>
    1641 </v:shape><![endif]--><![if !vml]><img border=0 width=457 height=366
    1642 src="Laboratory%20X_files/image009.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
     1957</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=500
     1958src="Laboratory%20X_files/image009.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
    16431959
    16441960<p class=MsoNormal>Now do the refinement; press the <b style='mso-bidi-font-weight:
    1645 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1961normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    16461962minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    16471963mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu item on the <b
    1648 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1964style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16491965mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    16501966Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.
     
    16521968the progress bar; that is a consequence of how the <span class=SpellE>Levenberg</span>-Marquardt
    16531969algorithm does a least squares minimization. The result in the end is
    1654 noticeably better than before (<span class=SpellE>Rwp</span>=11.4%)</p>
     1970noticeably better than before (<span class=SpellE>Rwp</span>=11.2%)</p>
    16551971
    16561972<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1657  id="Picture_x0020_26" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
     1973 id="Picture_x0020_27" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
    16581974 height:450pt;visibility:visible;mso-wrap-style:square'>
    16591975 <v:imagedata src="Laboratory%20X_files/image010.png" o:title=""/>
    16601976</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1661 src="Laboratory%20X_files/image010.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
    1662 
    1663 <h2><span class=GramE>Step 8.</span> 4<sup>th</sup> Rietveld refinement</h2>
     1977src="Laboratory%20X_files/image010.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
     1978
     1979<h2>Step 8. 4<sup>th</sup> Rietveld refinement</h2>
    16641980
    16651981<p class=MsoNormal>Now we can refine atom parameters. Select <b
    1666 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1982style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16671983mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    16681984Calibri;mso-bidi-theme-font:minor-latin'>Phases/<span class=SpellE>fap</span> </span></b>and
    1669 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1985the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16701986mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    16711987Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab; the <b
    1672 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1988style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16731989mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    16741990Calibri;mso-bidi-theme-font:minor-latin'>Phase data for <span class=SpellE>fap</span></span></b>
     
    16761992
    16771993<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1678  id="Picture_x0020_22" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
     1994 id="Picture_x0020_28" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
    16791995 height:225pt;visibility:visible;mso-wrap-style:square'>
    16801996 <v:imagedata src="Laboratory%20X_files/image011.png" o:title=""/>
    16811997</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
    1682 src="Laboratory%20X_files/image011.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
     1998src="Laboratory%20X_files/image011.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
    16831999
    16842000<p class=MsoNormal>Double click the <b style='mso-bidi-font-weight:normal'><span
    1685 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2001style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16862002mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    16872003minor-latin'>refine</span></b> column header; a new window will show <b
    1688 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2004style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16892005mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    16902006Calibri;mso-bidi-theme-font:minor-latin'>Refinement controls</span></b></p>
     
    16982014
    16992015<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
    1700 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2016style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17012017mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    17022018minor-latin'>X - coordinates</span></b> and <b style='mso-bidi-font-weight:
    1703 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2019normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    17042020minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    17052021mso-bidi-theme-font:minor-latin'>U - thermal parameters</span></b> and press <b
    1706 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2022style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17072023mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    17082024Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. The <b
    1709 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2025style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17102026mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    17112027Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab will show new <b
    1712 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2028style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17132029mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    17142030Calibri;mso-bidi-theme-font:minor-latin'>refine</span></b> flags</p>
    17152031
    17162032<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1717  id="Picture_x0020_24" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
     2033 id="Picture_x0020_29" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
    17182034 height:225pt;visibility:visible;mso-wrap-style:square'>
    17192035 <v:imagedata src="Laboratory%20X_files/image013.png" o:title=""/>
    17202036</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
    1721 src="Laboratory%20X_files/image013.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
     2037src="Laboratory%20X_files/image013.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
    17222038
    17232039<p class=MsoNormal>Now run the refinement; press the <b style='mso-bidi-font-weight:
    1724 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2040normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    17252041minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    17262042mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu item on the <b
    1727 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2043style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17282044mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    17292045Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.
    1730 The result is a bit better (<span class=SpellE>Rwp</span>=10.20%) and the plot
     2046The result is a bit better (<span class=SpellE>Rwp</span>=10.4%) and the plot
    17312047is pretty much the same as before</p>
    17322048
    17332049<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1734  id="_x0000_i1033" type="#_x0000_t75" style='width:525pt;height:450pt;
    1735  visibility:visible;mso-wrap-style:square'>
     2050 id="Picture_x0020_30" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
     2051 height:450pt;visibility:visible;mso-wrap-style:square'>
    17362052 <v:imagedata src="Laboratory%20X_files/image014.png" o:title=""/>
    17372053</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1738 src="Laboratory%20X_files/image014.png" v:shapes="_x0000_i1033"><![endif]></span></p>
     2054src="Laboratory%20X_files/image014.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
    17392055
    17402056<p class=MsoNormal><span class=GramE>and</span> the atom parameters are</p>
    17412057
    17422058<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1743  id="Picture_x0020_28" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
    1744  height:225pt;visibility:visible;mso-wrap-style:square'>
     2059 id="_x0000_i1032" type="#_x0000_t75" style='width:525pt;height:225pt;
     2060 visibility:visible;mso-wrap-style:square'>
    17452061 <v:imagedata src="Laboratory%20X_files/image015.png" o:title=""/>
    17462062</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
    1747 src="Laboratory%20X_files/image015.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
     2063src="Laboratory%20X_files/image015.png" v:shapes="_x0000_i1032"><![endif]></span></p>
    17482064
    17492065<p class=MsoNormal>The refinement is now essentially complete. The file <span
     
    17512067values and <span class=SpellE>esds</span> for all the parameters</p>
    17522068
    1753 <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>Refinement
    1754 results:<br>
    1755 ---------------------------------------------------------------------------------------------------<br>
    1756 Number of function calls: 12<span style='mso-spacerun:yes'>  </span>Number of
    1757 observations:<span style='mso-spacerun:yes'>  </span>5751<span
    1758 style='mso-spacerun:yes'>  </span>Number of parameters:<span
    1759 style='mso-spacerun:yes'>  </span>34<br>
    1760 Refinement time =<span style='mso-spacerun:yes'>   </span>18.062s,<span
    1761 style='mso-spacerun:yes'>    </span>4.516s/cycle, for 4 cycles<br>
    1762 <span class=SpellE>wRp</span> =<span style='mso-spacerun:yes'>   </span>10.20%,
    1763 chi**2 =<span style='mso-spacerun:yes'>      </span>18996.3, reduced chi**2
    1764 =<span style='mso-spacerun:yes'>   </span>3.32<br>
    1765 <span class=SpellE>arning</span>: invalid value encountered in divide<br>
    1766 <br>
    1767 Phases:<br>
    1768 Result for phase:<span style='mso-spacerun:yes'>  </span><span class=SpellE>fap</span><br>
    1769 Reciprocal metric tensor:<br>
    1770 <span style='mso-spacerun:yes'> </span>names :<span style='mso-spacerun:yes'>  
    1771 </span><span style='mso-spacerun:yes'>         </span>A11<span
     2069<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2070font-family:"Courier New";font-weight:normal'>Refinement results:<o:p></o:p></span></h2>
     2071
     2072<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2073font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
     2074
     2075<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2076font-family:"Courier New";font-weight:normal'><span
     2077style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>12<span
     2078style='mso-spacerun:yes'>  </span>Number</span> of observations:<span
     2079style='mso-spacerun:yes'>  </span>5751<span style='mso-spacerun:yes'> 
     2080</span>Number of parameters:<span style='mso-spacerun:yes'>  </span>34<o:p></o:p></span></h2>
     2081
     2082<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2083font-family:"Courier New";font-weight:normal'><span
     2084style='mso-spacerun:yes'> </span>Refinement time =<span
     2085style='mso-spacerun:yes'>   </span>12.605s,<span style='mso-spacerun:yes'>   
     2086</span>3.151s/cycle, for 4 cycles<o:p></o:p></span></h2>
     2087
     2088<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2089font-family:"Courier New";font-weight:normal'><span
     2090style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span>
     2091=<span style='mso-spacerun:yes'>   </span>10.38%, chi**2 =<span
     2092style='mso-spacerun:yes'>      </span>19687.8, reduced chi**2 =<span
     2093style='mso-spacerun:yes'>   </span>3.44<o:p></o:p></span></h2>
     2094
     2095<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2096font-family:"Courier New";font-weight:normal'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
     2097
     2098<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2099font-family:"Courier New";font-weight:normal'>Variables generated by
     2100constraints<o:p></o:p></span></h2>
     2101
     2102<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2103font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2104
     2105<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2106font-family:"Courier New";font-weight:normal'><span
     2107style='mso-spacerun:yes'> </span><span class=GramE>name<span
     2108style='mso-spacerun:yes'>  </span>:</span><span
     2109style='mso-spacerun:yes'>          </span>0::A0<o:p></o:p></span></h2>
     2110
     2111<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2112font-family:"Courier New";font-weight:normal'><span
     2113style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
     2114style='mso-spacerun:yes'>         </span>0.0152<o:p></o:p></span></h2>
     2115
     2116<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2117font-family:"Courier New";font-weight:normal'><span
     2118style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2119style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>        
     2120</span>0.0000<o:p></o:p></span></h2>
     2121
     2122<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2123font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2124
     2125<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2126font-family:"Courier New";font-weight:normal'><span
     2127style='mso-spacerun:yes'> </span>Phases:<o:p></o:p></span></h2>
     2128
     2129<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2130font-family:"Courier New";font-weight:normal'><span
     2131style='mso-spacerun:yes'> </span>Result for phase:<span
     2132style='mso-spacerun:yes'>  </span><span class=SpellE>fap</span><o:p></o:p></span></h2>
     2133
     2134<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2135font-family:"Courier New";font-weight:normal'><span
     2136style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <o:p></o:p></span></h2>
     2137
     2138<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2139font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
     2140</span><span class=GramE>names :</span><span
     2141style='mso-spacerun:yes'>            </span>A11<span
    17722142style='mso-spacerun:yes'>            </span>A22<span
    17732143style='mso-spacerun:yes'>            </span>A33<span
    17742144style='mso-spacerun:yes'>            </span>A12<span
    17752145style='mso-spacerun:yes'>            </span>A13<span
    1776 style='mso-spacerun:yes'>            </span>A23<br>
    1777 <span style='mso-spacerun:yes'> </span>values:<span
    1778 style='mso-spacerun:yes'>    </span>0.015177579<span
    1779 style='mso-spacerun:yes'>    </span>0.015177579<span
    1780 style='mso-spacerun:yes'>    </span>0.021087097<span
    1781 style='mso-spacerun:yes'>    </span>0.015177579<span
     2146style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></h2>
     2147
     2148<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2149font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
     2150</span><span class=GramE>values</span>:<span style='mso-spacerun:yes'>   
     2151</span>0.015180436<span style='mso-spacerun:yes'>    </span>0.015180436<span
     2152style='mso-spacerun:yes'>    </span>0.021090011<span
     2153style='mso-spacerun:yes'>    </span>0.015180436<span
    17822154style='mso-spacerun:yes'>    </span>0.000000000<span
    1783 style='mso-spacerun:yes'>    </span>0.000000000<br>
    1784 <span style='mso-spacerun:yes'> </span><span class=SpellE>esds</span><span
    1785 style='mso-spacerun:yes'>  </span>:<span style='mso-spacerun:yes'>   
    1786 </span>0.000000312<span style='mso-spacerun:yes'>                  
    1787 </span>0.000000250<br>
    1788 New unit cell:<br>
    1789 <span style='mso-spacerun:yes'> </span>names :<span
     2155style='mso-spacerun:yes'>    </span>0.000000000<o:p></o:p></span></h2>
     2156
     2157<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2158font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
     2159</span><span class=SpellE><span class=GramE>esds</span></span><span
     2160class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
     2161style='mso-spacerun:yes'>    </span>0.000000320<span
     2162style='mso-spacerun:yes'>                   </span>0.000000255<span
     2163style='mso-spacerun:yes'>                                             </span><o:p></o:p></span></h2>
     2164
     2165<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2166font-family:"Courier New";font-weight:normal'><span
     2167style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></h2>
     2168
     2169<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2170font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
     2171</span><span class=GramE>names :</span><span
    17902172style='mso-spacerun:yes'>           </span>a<span
    17912173style='mso-spacerun:yes'>           </span>b<span
    1792 style='mso-spacerun:yes'>           </span>c<span
    1793 style='mso-spacerun:yes'>       </span>alpha<span
    1794 style='mso-spacerun:yes'>        </span>beta<span
     2174style='mso-spacerun:yes'>       </span><span
     2175style='mso-spacerun:yes'>    </span>c<span style='mso-spacerun:yes'>      
     2176</span>alpha<span style='mso-spacerun:yes'>        </span>beta<span
    17952177style='mso-spacerun:yes'>       </span>gamma<span
    1796 style='mso-spacerun:yes'>      </span>Volume<br>
    1797 <span style='mso-spacerun:yes'> </span>values:<span
    1798 style='mso-spacerun:yes'>    </span>9.372773<span style='mso-spacerun:yes'>   
    1799 </span>9.372773<span style='mso-spacerun:yes'>    </span>6.886390<span
    1800 style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>    
    1801 </span>90.0000<span style='mso-spacerun:yes'>    </span>120.0000<span
    1802 style='mso-spacerun:yes'>     </span>523.912<br>
    1803 <span style='mso-spacerun:yes'> </span><span class=SpellE>esds</span><span
    1804 style='mso-spacerun:yes'>  </span>:<span style='mso-spacerun:yes'>   
    1805 </span>0.000185<span style='mso-spacerun:yes'>               
    1806 </span>0.000041<span style='mso-spacerun:yes'>                          </span><span
    1807 style='mso-spacerun:yes'>                 </span>0.008<br>
    1808 <br>
    1809 Atoms:<br>
    1810 <span style='mso-spacerun:yes'>  </span>name<span
    1811 style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
    1812 </span>y<span style='mso-spacerun:yes'>         </span>z<span
    1813 style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
    1814 style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><span
    1815 style='mso-spacerun:yes'>     </span>U11<span style='mso-spacerun:yes'>    
    1816 </span>U22<span style='mso-spacerun:yes'>     </span>U33<span
    1817 style='mso-spacerun:yes'>     </span>U12<span style='mso-spacerun:yes'>    
    1818 </span>U13<span style='mso-spacerun:yes'>     </span>U23<br>
    1819 ---------------------------------------------------------------------------------------------------<br>
    1820 <span style='mso-spacerun:yes'>   </span>CA1<span style='mso-spacerun:yes'>    
    1821 </span><span class=SpellE>Ca</span>:<br>
    1822 values:<span style='mso-spacerun:yes'>   </span>0.33333<span
    1823 style='mso-spacerun:yes'>   </span>0.66667<span style='mso-spacerun:yes'>  
    1824 </span>0.00176<span style='mso-spacerun:yes'>   </span>1.000 0.00811<br>
    1825 sig<span style='mso-spacerun:yes'>   </span>:<span
    1826 style='mso-spacerun:yes'>                       </span>0.00029<span
    1827 style='mso-spacerun:yes'>         </span>0.00036<br>
    1828 <span style='mso-spacerun:yes'>   </span>CA2<span style='mso-spacerun:yes'>    
    1829 </span><span class=SpellE>Ca</span>:<br>
    1830 values:<span style='mso-spacerun:yes'>   </span>0.24157<span
    1831 style='mso-spacerun:yes'>   </span>0.99219<span style='mso-spacerun:yes'>  
    1832 </span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.00723<br>
    1833 sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
    1834 </span>0.00015<span style='mso-spacerun:yes'>   </span>0.00019<span
    1835 style='mso-spacerun:yes'>                   </span>0.00028<br>
    1836 <span style='mso-spacerun:yes'>    </span>P3<span
    1837 style='mso-spacerun:yes'>      </span>P:<br>
    1838 values:<span style='mso-spacerun:yes'>   </span>0.39688<span
    1839 style='mso-spacerun:yes'>   </span>0.36762<span style='mso-spacerun:yes'>  
    1840 </span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.00759<br>
    1841 sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2178style='mso-spacerun:yes'>      </span>Volume<o:p></o:p></span></h2>
     2179
     2180<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2181font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
     2182</span><span class=GramE>values</span>:<span style='mso-spacerun:yes'>   
     2183</span>9.371891<span style='mso-spacerun:yes'>    </span>9.371891<span
     2184style='mso-spacerun:yes'>    </span>6.885914<span style='mso-spacerun:yes'>    
     2185</span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
     2186style='mso-spacerun:yes'>    </span>120.0000<span style='mso-spacerun:yes'>    
     2187</span>523.777<o:p></o:p></span></h2>
     2188
     2189<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2190font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
     2191</span><span class=SpellE><span class=GramE>esds</span></span><span
     2192class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
     2193style='mso-spacerun:yes'>    </span>0.000189<span
     2194style='mso-spacerun:yes'>                </span>0.000042<span
     2195style='mso-spacerun:yes'>                                          
     2196</span>0.008<o:p></o:p></span></h2>
     2197
     2198<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2199font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2200
     2201<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2202font-family:"Courier New";font-weight:normal'><span
     2203style='mso-spacerun:yes'> </span>Atoms:<o:p></o:p></span></h2>
     2204
     2205<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2206font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
     2207</span><span class=GramE>name</span><span style='mso-spacerun:yes'>     
     2208</span>x<span style='mso-spacerun:yes'>         </span>y<span
     2209style='mso-spacerun:yes'>         </span>z<span style='mso-spacerun:yes'>     
     2210</span><span class=SpellE>frac</span><span style='mso-spacerun:yes'>   </span><span
     2211class=SpellE>Uiso</span><span style='mso-spacerun:yes'>     </span>U11<span
     2212style='mso-spacerun:yes'>     </span>U22<span style='mso-spacerun:yes'>    
     2213</span>U33<span style='mso-spacerun:yes'>     </span>U12<span
     2214style='mso-spacerun:yes'>     </span>U13<span style='mso-spacerun:yes'>    
     2215</span>U23<o:p></o:p></span></h2>
     2216
     2217<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2218font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
     2219
     2220<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2221font-family:"Courier New";font-weight:normal'><span
     2222style='mso-spacerun:yes'>    </span>CA1<span style='mso-spacerun:yes'>    
     2223</span>Ca:<o:p></o:p></span></h2>
     2224
     2225<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2226font-family:"Courier New";font-weight:normal'><span
     2227style='mso-spacerun:yes'> </span><span class=GramE>values</span>: <span
     2228style='mso-spacerun:yes'>  </span>0.33333<span style='mso-spacerun:yes'>  
     2229</span>0.66667<span style='mso-spacerun:yes'>   </span>0.00202<span
     2230style='mso-spacerun:yes'>   </span>1.000 0.00840<o:p></o:p></span></h2>
     2231
     2232<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2233font-family:"Courier New";font-weight:normal'><span
     2234style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2235style='mso-spacerun:yes'>   </span>:<span
     2236style='mso-spacerun:yes'>                       </span>0.00030<span
     2237style='mso-spacerun:yes'>         </span>0.00036<o:p></o:p></span></h2>
     2238
     2239<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2240font-family:"Courier New";font-weight:normal'><span
     2241style='mso-spacerun:yes'>    </span>CA2<span style='mso-spacerun:yes'>    
     2242</span>Ca:<o:p></o:p></span></h2>
     2243
     2244<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2245font-family:"Courier New";font-weight:normal'><span
     2246style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2247style='mso-spacerun:yes'>   </span>0.24161<span style='mso-spacerun:yes'>  
     2248</span>0.99231<span style='mso-spacerun:yes'>   </span>0.25000<span
     2249style='mso-spacerun:yes'>   </span>1.000 0.00712<o:p></o:p></span></h2>
     2250
     2251<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2252font-family:"Courier New";font-weight:normal'><span
     2253style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2254style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2255</span>0.00016<span style='mso-spacerun:yes'>   </span>0.00019<span
     2256style='mso-spacerun:yes'>                   </span>0.00029<o:p></o:p></span></h2>
     2257
     2258<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2259font-family:"Courier New";font-weight:normal'><span
     2260style='mso-spacerun:yes'>     </span>P3<span style='mso-spacerun:yes'>     
     2261</span>P:<o:p></o:p></span></h2>
     2262
     2263<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2264font-family:"Courier New";font-weight:normal'><span
     2265style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2266style='mso-spacerun:yes'>   </span>0.39715<span style='mso-spacerun:yes'>  
     2267</span>0.36781<span style='mso-spacerun:yes'>   </span>0.25000<span
     2268style='mso-spacerun:yes'>   </span>1.000 0.00719<o:p></o:p></span></h2>
     2269
     2270<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2271font-family:"Courier New";font-weight:normal'><span
     2272style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2273style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
    18422274</span>0.00020<span style='mso-spacerun:yes'>   </span>0.00019<span
    1843 style='mso-spacerun:yes'>                   </span>0.00040<br>
    1844 <span style='mso-spacerun:yes'>    </span>F4<span
    1845 style='mso-spacerun:yes'>      </span>F:<br>
    1846 values:<span style='mso-spacerun:yes'>   </span>0.00000<span
     2275style='mso-spacerun:yes'>                   </span>0.00040<o:p></o:p></span></h2>
     2276
     2277<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2278font-family:"Courier New";font-weight:normal'><span
     2279style='mso-spacerun:yes'>     </span>F4<span style='mso-spacerun:yes'>     
     2280</span>F:<o:p></o:p></span></h2>
     2281
     2282<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2283font-family:"Courier New";font-weight:normal'><span
     2284style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
    18472285style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
    1848 </span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.01668<br>
    1849 sig<span style='mso-spacerun:yes'>   </span>:<span
    1850 style='mso-spacerun:yes'>                                       </span>0.00137<br>
    1851 <span style='mso-spacerun:yes'>    </span>O5<span
    1852 style='mso-spacerun:yes'>      </span>O:<br>
    1853 values:<span style='mso-spacerun:yes'>   </span>0.32553<span
    1854 style='mso-spacerun:yes'>   </span>0.48512<span style='mso-spacerun:yes'>  
    1855 </span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.00811<br>
    1856 sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
    1857 </span>0.00042<span style='mso-spacerun:yes'>   </span>0.00043<span
    1858 style='mso-spacerun:yes'>                   </span>0.00104<br>
    1859 <span style='mso-spacerun:yes'>    </span>O6<span
    1860 style='mso-spacerun:yes'>      </span>O:<br>
    1861 values:<span style='mso-spacerun:yes'>   </span>0.58982<span
    1862 style='mso-spacerun:yes'>   </span>0.46887<span style='mso-spacerun:yes'>  
    1863 </span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.01071<br>
    1864 sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
    1865 </span>0.00044<span style='mso-spacerun:yes'>   </span>0.00047<span
    1866 style='mso-spacerun:yes'>                   </span>0.00110<br>
    1867 <span style='mso-spacerun:yes'>    </span>O7<span
    1868 style='mso-spacerun:yes'>      </span>O:<br>
    1869 values:<span style='mso-spacerun:yes'>   </span>0.33994<span
    1870 style='mso-spacerun:yes'>   </span>0.25894<span style='mso-spacerun:yes'>  
    1871 </span>0.07098<span style='mso-spacerun:yes'>   </span>1.000 0.01035<br>
    1872 sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
    1873 </span>0.00035<span style='mso-spacerun:yes'>   </span>0.00034<span
    1874 style='mso-spacerun:yes'>   </span>0.00034<span
    1875 style='mso-spacerun:yes'>         </span>0.00077<br>
    1876 <br>
    1877 Phase:<span style='mso-spacerun:yes'>  </span><span class=SpellE>fap</span><span
    1878 style='mso-spacerun:yes'>  </span>in histogram:<span style='mso-spacerun:yes'> 
    1879 </span>PWDR FAP.XRA: BANK1<br>
    1880 ---------------------------------------------------------------------------------------------------<br>
    1881 Final refinement RF, RF^2 = 3.27%, 7.65% on 325 reflections<br>
    1882 <br>
    1883 Size model:<span style='mso-spacerun:yes'>     </span>isotropic
    1884 equatorial:<span style='mso-spacerun:yes'>       </span>0.400, sig:<span
    1885 style='mso-spacerun:yes'>   </span>0.070 LG mix <span class=SpellE>coeff</span>.:<span
    1886 style='mso-spacerun:yes'>      </span>1.0000<br>
    1887 <br>
    1888 <span class=SpellE>Mustrain</span> model: isotropic equatorial:<span
    1889 style='mso-spacerun:yes'>       </span>966.1, sig:<span
    1890 style='mso-spacerun:yes'>     </span>25.3 LG mix <span class=SpellE>coeff</span>.:<span
    1891 style='mso-spacerun:yes'>      </span>1.0000<br>
    1892 <br>
    1893 Histogram:<span style='mso-spacerun:yes'>  </span>PWDR FAP.XRA: BANK1<span
    1894 style='mso-spacerun:yes'>  </span>histogram Id:<span style='mso-spacerun:yes'> 
    1895 </span>0<br>
    1896 ---------------------------------------------------------------------------------------------------<br>
    1897 Final refinement <span class=SpellE>wRp</span> = 10.20% on 5751 observations in
    1898 this histogram<br>
    1899 Instrument type:<span style='mso-spacerun:yes'>  </span>Bragg-Brentano<br>
    1900 <br>
    1901 Sample Parameters:<br>
    1902 names :<span style='mso-spacerun:yes'>         </span>Scale<span
    1903 style='mso-spacerun:yes'>         </span>Shift<span style='mso-spacerun:yes'> 
    1904 </span>Transparency<br>
    1905 values:<span style='mso-spacerun:yes'>       </span>42.2328<span
    1906 style='mso-spacerun:yes'>       </span>67.4518<span
    1907 style='mso-spacerun:yes'>        </span>0.0000<br>
    1908 sig<span style='mso-spacerun:yes'>   </span>:<span
    1909 style='mso-spacerun:yes'>        </span>0.1416<span
    1910 style='mso-spacerun:yes'>        </span>0.3528<br>
    1911 <br>
    1912 Background function:<span style='mso-spacerun:yes'>  </span>log interpolate<br>
    1913 value :<span style='mso-spacerun:yes'>      </span>623.3<span
    1914 style='mso-spacerun:yes'>     </span>404.2<span style='mso-spacerun:yes'>    
    1915 </span>262.4<span style='mso-spacerun:yes'>     </span>153.8<span
    1916 style='mso-spacerun:yes'>     </span>104.4<span style='mso-spacerun:yes'>    
    1917 </span>71.28<span style='mso-spacerun:yes'>     </span>50.69<span
    1918 style='mso-spacerun:yes'>     </span>49.62<span style='mso-spacerun:yes'>    
    1919 </span>61.33<br>
    1920 sig<span style='mso-spacerun:yes'>   </span>:<span
    1921 style='mso-spacerun:yes'>      </span>5.265<span style='mso-spacerun:yes'>    
    1922 </span>3.069<span style='mso-spacerun:yes'>     </span>2.323<span
    1923 style='mso-spacerun:yes'>     </span>1.753<span style='mso-spacerun:yes'>    
    1924 </span>1.311<span style='mso-spacerun:yes'>    </span>0.9978<span
    1925 style='mso-spacerun:yes'>    </span>0.9045<span style='mso-spacerun:yes'>    
    1926 </span>1.121<span style='mso-spacerun:yes'>     </span>1.425<o:p></o:p></span></p>
    1927 
    1928 <h2><span class=GramE>Step 9.</span> Draw the structure</h2>
     2286</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
     2287style='mso-spacerun:yes'>   </span>1.000 0.01746<o:p></o:p></span></h2>
     2288
     2289<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2290font-family:"Courier New";font-weight:normal'><span
     2291style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2292style='mso-spacerun:yes'>   </span>:<span
     2293style='mso-spacerun:yes'>                                       </span>0.00142<o:p></o:p></span></h2>
     2294
     2295<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2296font-family:"Courier New";font-weight:normal'><span
     2297style='mso-spacerun:yes'>     </span>O5<span style='mso-spacerun:yes'>     
     2298</span>O:<o:p></o:p></span></h2>
     2299
     2300<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2301font-family:"Courier New";font-weight:normal'><span
     2302style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2303style='mso-spacerun:yes'>   </span>0.32546<span style='mso-spacerun:yes'>  
     2304</span>0.48503<span style='mso-spacerun:yes'>   </span>0.25000<span
     2305style='mso-spacerun:yes'>   </span>1.000 0.00814<o:p></o:p></span></h2>
     2306
     2307<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2308font-family:"Courier New";font-weight:normal'><span
     2309style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2310style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2311</span>0.00043<span style='mso-spacerun:yes'>   </span>0.00044<span
     2312style='mso-spacerun:yes'>                   </span>0.00105<o:p></o:p></span></h2>
     2313
     2314<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2315font-family:"Courier New";font-weight:normal'><span
     2316style='mso-spacerun:yes'>     </span>O6<span style='mso-spacerun:yes'>     
     2317</span>O:<o:p></o:p></span></h2>
     2318
     2319<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2320font-family:"Courier New";font-weight:normal'><span
     2321style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2322style='mso-spacerun:yes'>   </span>0.59033<span style='mso-spacerun:yes'>  
     2323</span>0.46939<span style='mso-spacerun:yes'>   </span>0.25000<span
     2324style='mso-spacerun:yes'>   </span>1.000 0.01114<o:p></o:p></span></h2>
     2325
     2326<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2327font-family:"Courier New";font-weight:normal'><span
     2328style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2329style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2330</span>0.00045<span style='mso-spacerun:yes'>   </span>0.00048<span
     2331style='mso-spacerun:yes'>                   </span>0.00112<o:p></o:p></span></h2>
     2332
     2333<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2334font-family:"Courier New";font-weight:normal'><span
     2335style='mso-spacerun:yes'>     </span>O7<span style='mso-spacerun:yes'>     
     2336</span>O:<o:p></o:p></span></h2>
     2337
     2338<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2339font-family:"Courier New";font-weight:normal'><span
     2340style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2341style='mso-spacerun:yes'>   </span>0.33975<span style='mso-spacerun:yes'>  
     2342</span>0.25900<span style='mso-spacerun:yes'>   </span>0.07097<span
     2343style='mso-spacerun:yes'>   </span>1.000 0.01096<o:p></o:p></span></h2>
     2344
     2345<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2346font-family:"Courier New";font-weight:normal'><span
     2347style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2348style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2349</span>0.00035<span style='mso-spacerun:yes'>   </span>0.00035<span
     2350style='mso-spacerun:yes'>   </span>0.00035<span
     2351style='mso-spacerun:yes'>         </span>0.00079<o:p></o:p></span></h2>
     2352
     2353<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2354font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2355
     2356<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2357font-family:"Courier New";font-weight:normal'><span
     2358style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
     2359class=SpellE><span class=GramE>fap</span></span><span class=GramE><span
     2360style='mso-spacerun:yes'>  </span>in</span> histogram:<span
     2361style='mso-spacerun:yes'>  </span>PWDR FAP.XRA Bank 1<o:p></o:p></span></h2>
     2362
     2363<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2364font-family:"Courier New";font-weight:normal'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
     2365
     2366<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2367font-family:"Courier New";font-weight:normal'><span
     2368style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 3.32%, 7.53% on
     2369325 reflections<o:p></o:p></span></h2>
     2370
     2371<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2372font-family:"Courier New";font-weight:normal'><span
     2373style='mso-spacerun:yes'> </span>Bragg intensity sum = 1.16e+06<o:p></o:p></span></h2>
     2374
     2375<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2376font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2377
     2378<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2379font-family:"Courier New";font-weight:normal'><span
     2380style='mso-spacerun:yes'> </span>Size model:<span style='mso-spacerun:yes'>    
     2381</span>isotropic equatorial:<span style='mso-spacerun:yes'>     </span>0.39088,
     2382sig:<span style='mso-spacerun:yes'>  </span>0.0718 LG mix <span class=SpellE><span
     2383class=GramE>coeff</span></span><span class=GramE>.:</span><span
     2384style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
     2385
     2386<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2387font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2388
     2389<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2390font-family:"Courier New";font-weight:normal'><span
     2391style='mso-spacerun:yes'> </span><span class=SpellE>Mustrain</span> model:
     2392isotropic equatorial:<span style='mso-spacerun:yes'>    </span><span
     2393style='mso-spacerun:yes'>   </span>961.3, sig:<span
     2394style='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><span
     2442style='mso-spacerun:yes'>     </span>Shift<span style='mso-spacerun:yes'> 
     2443</span>Transparency<span style='mso-spacerun:yes'>    </span><span
     2444class=SpellE>SurfRoughA</span><span style='mso-spacerun:yes'>    </span><span
     2445class=SpellE>SurfRoughB</span><o:p></o:p></span></h2>
     2446
     2447<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2448font-family:"Courier New";font-weight:normal'><span
     2449style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2450style='mso-spacerun:yes'>       </span>42.2873<span
     2451style='mso-spacerun:yes'>       </span>83.9821<span
     2452style='mso-spacerun:yes'>        </span>0.0000<span
     2453style='mso-spacerun:yes'>        </span>0.0000<span
     2454style='mso-spacerun:yes'>        </span>0.0000<o:p></o:p></span></h2>
     2455
     2456<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2457font-family:"Courier New";font-weight:normal'><span
     2458style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2459style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
     2460</span>0.1442<span style='mso-spacerun:yes'>        </span>0.3609<span
     2461style='mso-spacerun:yes'>                                          </span><o:p></o:p></span></h2>
     2462
     2463<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2464font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2465
     2466<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2467font-family:"Courier New";font-weight:normal'><span
     2468style='mso-spacerun:yes'> </span>Background function:<span
     2469style='mso-spacerun:yes'>  </span>log interpolate<o:p></o:p></span></h2>
     2470
     2471<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2472font-family:"Courier New";font-weight:normal'><span
     2473style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
     2474style='mso-spacerun:yes'>      </span>623.5<span style='mso-spacerun:yes'>    
     2475</span>405.2<span style='mso-spacerun:yes'>     </span>262.1<span
     2476style='mso-spacerun:yes'>       </span>154<span style='mso-spacerun:yes'>    
     2477</span>104.5<span style='mso-spacerun:yes'>     </span>71.38<span
     2478style='mso-spacerun:yes'>     </span>50.48<span style='mso-spacerun:yes'>    
     2479</span>49.97<span style='mso-spacerun:yes'>     </span>59.71<o:p></o:p></span></h2>
     2480
     2481<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2482font-family:"Courier New";font-weight:normal'><span
     2483style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2484style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>      
     2485</span>5.36<span style='mso-spacerun:yes'>     </span>3.124<span
     2486style='mso-spacerun:yes'>     </span>2.364<span style='mso-spacerun:yes'>    
     2487</span>1.785<span style='mso-spacerun:yes'>     </span>1.334<span
     2488style='mso-spacerun:yes'>     </span>1.016<span style='mso-spacerun:yes'>   
     2489</span>0.9211<span style='mso-spacerun:yes'>     </span>1.141<span
     2490style='mso-spacerun:yes'>     </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>
    19292498
    19302499<p class=MsoNormal>What we like to show is the unit cell contents with the PO<sub>4</sub><sup>-3</sup>
    1931 ions as tetrahedra and the <span class=SpellE>Ca</span> and F atoms as balls.
     2500ions as <span class=SpellE>tetrahedra</span> and the Ca and F atoms as balls.
    19322501Begin by finding <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1933 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2502"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    19342503minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Phases/<span
    19352504class=SpellE>fap</span></span></b> in <b style='mso-bidi-font-weight:normal'><span
    1936 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2505style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    19372506mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    19382507minor-latin'>GSAS-II data tree</span></b> and selecting the <b
    1939 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2508style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19402509mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    19412510Calibri;mso-bidi-theme-font:minor-latin'>Drawing Options</span></b> tab. The <b
    1942 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2511style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19432512mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    19442513Calibri;mso-bidi-theme-font:minor-latin'>Phase data for <span class=SpellE>fap</span></span></b>
    19452514window shows <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1946 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2515"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    19472516minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Drawing
    19482517controls</span></b></p>
    19492518
    19502519<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1951  id="Picture_x0020_27" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:274.5pt;
    1952  height:260.25pt;visibility:visible;mso-wrap-style:square'>
     2520 id="_x0000_i1031" type="#_x0000_t75" style='width:292.5pt;height:327pt;
     2521 visibility:visible;mso-wrap-style:square'>
    19532522 <v:imagedata src="Laboratory%20X_files/image016.png" o:title=""/>
    1954 </v:shape><![endif]--><![if !vml]><img border=0 width=366 height=347
    1955 src="Laboratory%20X_files/image016.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
     2523</v:shape><![endif]--><![if !vml]><img border=0 width=390 height=436
     2524src="Laboratory%20X_files/image016.png" v:shapes="_x0000_i1031"><![endif]></span></p>
    19562525
    19572526<p class=MsoNormal>The plot will show a new tab marked <span class=SpellE><b
    1958 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2527style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19592528mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    19602529Calibri;mso-bidi-theme-font:minor-latin'>fap</span></b></span> showing some
    1961 balls in various colors.</p>
     2530balls in various colors. A unit cell box is drawn with 3 colored edges (Red,
     2531Green &amp; Blue for a, b, c axes, respectively). A multicolored (RGB, again) 3D
     2532cross is at the center of the plot.</p>
    19622533
    19632534<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1964  id="Picture_x0020_1" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:413.25pt;
    1965  height:339pt;visibility:visible;mso-wrap-style:square'>
    1966  <v:imagedata src="Laboratory%20X_files/image017.png" o:title=""/>
    1967 </v:shape><![endif]--><![if !vml]><img border=0 width=551 height=452
    1968 src="Laboratory%20X_files/image018.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
     2535 id="Picture_x0020_1" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:367.5pt;
     2536 height:314.25pt;visibility:visible;mso-wrap-style:square'>
     2537 <v:imagedata src="Laboratory%20X_files/image017.png" o:title="" croptop="9602f"
     2538  cropbottom="18161f" cropleft="42255f" cropright="8056f"/>
     2539</v:shape><![endif]--><![if !vml]><img border=0 width=490 height=419
     2540src="Laboratory%20X_files/image018.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
    19692541
    19702542<p class=MsoNormal>Notice the slider controls in <b style='mso-bidi-font-weight:
    1971 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2543normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    19722544minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    19732545mso-bidi-theme-font:minor-latin'>Drawing controls; </span></b>you can change
    1974 them to change the how the structure is displayed. Set the <b style='mso-bidi-font-weight:
    1975 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1976 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1977 mso-bidi-theme-font:minor-latin'>Show unit cell?</span></b> <span class=GramE>check</span>
    1978 box if needed (the drawing will show the unit cell edges) and then press the <b
    1979 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2546them to change the how the structure is displayed. Press the <b
     2547style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19802548mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    19812549Calibri;mso-bidi-theme-font:minor-latin'>Draw atoms</span></b> tab; this will
     
    19832551
    19842552<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1985  id="Picture_x0020_29" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:450pt;
     2553 id="Picture_x0020_289" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:450pt;
    19862554 height:225pt;visibility:visible;mso-wrap-style:square'>
    19872555 <v:imagedata src="Laboratory%20X_files/image019.png" o:title=""/>
    19882556</v:shape><![endif]--><![if !vml]><img border=0 width=600 height=300
    1989 src="Laboratory%20X_files/image019.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
     2557src="Laboratory%20X_files/image019.png" v:shapes="Picture_x0020_289"><![endif]></span></p>
    19902558
    19912559<p class=MsoNormal>This is a copy of what is in the <b style='mso-bidi-font-weight:
    1992 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2560normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    19932561minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    19942562mso-bidi-theme-font:minor-latin'>Atoms</span></b> table; there are columns that
    19952563allow you to change how the atoms are displayed, their labels and their color
    19962564all controlled on an atom-by-atom basis. Now if the contents of the <b
    1997 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2565style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19982566mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    19992567Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> table change (e.g. by
    20002568refinement) then you must manually update the <b style='mso-bidi-font-weight:
    2001 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2569normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    20022570minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    20032571mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> table by erasing all the
    2004 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2572<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20052573mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    20062574Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>. They are then
    20072575automatically refreshed from the <b style='mso-bidi-font-weight:normal'><span
    2008 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2576style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20092577mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    20102578minor-latin'>Atoms</span></b> table with the new values. Do this by selecting
    2011 all the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2579all the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20122580mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    20132581Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>; double click
    20142582the blank in the upper left corner of the table. All atoms will be highlighted
    2015 in dark gray. Then press <b style='mso-bidi-font-weight:normal'><span
    2016 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    2017 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2018 minor-latin'>Edit/Delete atoms</span></b> in the <b style='mso-bidi-font-weight:
    2019 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    2020 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2021 mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. All the atoms will
    2022 vanish and then reappear with updated values. Now we can draw the structure
    2023 assured that we are using the final result from the refinement. </p>
     2583in dark gray; they will all be green on the plot. Then press <b
     2584style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2585mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2586Calibri;mso-bidi-theme-font:minor-latin'>Edit/Delete atoms</span></b> in the <b
     2587style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2588mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2589Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. All the
     2590atoms will vanish and then reappear with updated values. Now we can draw the
     2591structure assured that we are using the final result from the refinement. </p>
    20242592
    20252593<p class=MsoNormal>To build the structure model we want to show with PO<sub>4</sub>
    2026 tetrahedra and balls for the F and <span class=SpellE>Ca</span> atoms in a unit
    2027 cell box (the box should already be visible) do the following steps:</p>
     2594tetrahedra and balls for the F and Ca atoms in a unit cell box (the box should
     2595already be visible) do the following steps:</p>
    20282596
    20292597<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
     
    20312599style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    20322600all the atoms in the <b style='mso-bidi-font-weight:normal'><span
    2033 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2601style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20342602mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    20352603minor-latin'>Draw Atoms</span></b> tab by double clicking in upper left corner
     
    20402608style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    20412609style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    2042 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2610<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20432611mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    20442612Calibri;mso-bidi-theme-font:minor-latin'>Edit/Fill unit cell</span></b> from
    2045 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2613the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20462614mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    20472615Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. The
    20482616drawing will show the unit cell filled with atoms in positions equivalent to
    20492617the original set and the <b style='mso-bidi-font-weight:normal'><span
    2050 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2618style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20512619mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    20522620minor-latin'>Draw Atoms</span></b> table will have all of them listed. The <span
    20532621class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    2054 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2622"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    20552623minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Sym</span></b></span><b
    2056 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2624style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20572625mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    20582626Calibri;mso-bidi-theme-font:minor-latin'> Op</span></b> column in the table
     
    20642632style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Double
    20652633click on the column label <b style='mso-bidi-font-weight:normal'><span
    2066 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2634style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20672635mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    20682636minor-latin'>Type</span></b>. A small dialog window will appear with a list of
    20692637element types in this structure. Select <b style='mso-bidi-font-weight:normal'><span
    2070 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2638style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20712639mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    20722640minor-latin'>P</span></b> by checking the box and then press <b
    2073 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2641style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20742642mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    20752643Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. All the <b
    2076 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2644style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20772645mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    20782646Calibri;mso-bidi-theme-font:minor-latin'>P</span></b> atoms will be bright
     
    20822650style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    20832651style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    2084 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2652<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20852653mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    20862654Calibri;mso-bidi-theme-font:minor-latin'>Edit/Fill CN-sphere</span></b> in the <b
    2087 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2655style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20882656mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    20892657Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. Each <b
    2090 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2658style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20912659mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    20922660Calibri;mso-bidi-theme-font:minor-latin'>P</span></b> atom will now have its
     
    20972665style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Repeat
    20982666step 3 to select all the <b style='mso-bidi-font-weight:normal'><span
    2099 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2667style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    21002668mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    21012669minor-latin'>P</span></b> atoms again.</p>
     
    21042672style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    21052673style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    2106 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2674<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21072675mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    21082676Calibri;mso-bidi-theme-font:minor-latin'>Edit/Atom style</span></b> from the <b
    2109 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2677style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21102678mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    21112679Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. A small
    21122680dialog bow will appear with a list of possible atom drawing styles. Notice the
    2113 first one is blank; that will cause the atom to not be drawn. Select <b
    2114 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    2115 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2116 Calibri;mso-bidi-theme-font:minor-latin'>polyhedral</span></b> and press <b
    2117 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2681first one is blank; that will cause the atom to not be drawn. Select <span
     2682class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     2683"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2684minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>polyhedra</span></b></span>
     2685and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21182686mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    21192687Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. Each <b
    2120 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2688style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21212689mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    21222690Calibri;mso-bidi-theme-font:minor-latin'>P</span></b> atom will be drawn as a
    21232691brass colored polyhedron (with too many faces to be a tetrahedron because a
    2124 nearby <span class=SpellE>Ca</span> atom was included – this will be fixed in a
    2125 moment).</p>
     2692nearby Ca atom was included – this will be fixed in a moment).</p>
    21262693
    21272694<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
    21282695style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
    21292696style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
    2130 <span class=GramE>do step</span> 3 yet again but this time select the <b
    2131 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    2132 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2133 Calibri;mso-bidi-theme-font:minor-latin'>O</span></b> atoms.</p>
     2697do step 3 yet again but this time select the <b style='mso-bidi-font-weight:
     2698normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2699minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2700mso-bidi-theme-font:minor-latin'>O</span></b> <span class=GramE>atoms.</span></p>
    21342701
    21352702<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
    21362703style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span
    21372704style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    2138 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2705<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21392706mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    21402707Calibri;mso-bidi-theme-font:minor-latin'>Edit/Atom style</span></b> and pick
    21412708the blank entry and press <b style='mso-bidi-font-weight:normal'><span
    2142 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2709style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    21432710mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    21442711minor-latin'>OK</span></b>; the O atoms will vanish leaving some odd <span
    2145 class=SpellE>polyhedra</span> and the <span class=SpellE>Ca</span> and F atoms.</p>
     2712class=SpellE>polyhedra</span> and the Ca and F atoms.</p>
    21462713
    21472714<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
    21482715style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span
    21492716style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    2150 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2717the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21512718mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    21522719Calibri;mso-bidi-theme-font:minor-latin'>Drawing Options</span></b> tab and
    21532720change the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2154 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2721"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    21552722minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Bond
    21562723search factor</span></b> to <b style='mso-bidi-font-weight:normal'><span
    2157 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2724style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    21582725mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    21592726minor-latin'>0.80</span></b> and press <b style='mso-bidi-font-weight:normal'><span
    2160 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2727style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    21612728mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    21622729minor-latin'>Enter</span></b>; the odd <span class=SpellE>polyhedra</span> will
     
    21672734style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>You
    21682735can adjust the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2169 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2736"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    21702737minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>van
    21712738der Waals scale</span></b> to make all the balls any size you desire.</p>
     
    21742741style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>11.<span
    21752742style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>If
    2176 you don’t like the fact that both <span class=SpellE>Ca</span> and F are in a
    2177 very similar green, you can change this. Select the <b style='mso-bidi-font-weight:
    2178 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    2179 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2180 mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> tab, then do step 3
    2181 selecting the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    2182 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2743you don’t like the fact that both Ca and F are in a very similar green, you can
     2744change this. Select the <b style='mso-bidi-font-weight:normal'><span
     2745style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    21832746mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2184 minor-latin'>Ca</span></b></span> atoms.</p>
     2747minor-latin'>Draw Atoms</span></b> tab, then do step 3 selecting the <b
     2748style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2749mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2750Calibri;mso-bidi-theme-font:minor-latin'>Ca</span></b> atoms.</p>
    21852751
    21862752<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
    21872753style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>12.<span
    21882754style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>Select
    2189 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2755<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21902756mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    21912757Calibri;mso-bidi-theme-font:minor-latin'>Edit/Atom color</span></b> in the <b
    2192 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2758style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21932759mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    21942760Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. A color
     
    21962762– we will assume you are using a Windows7 machine). The dialog box looks like
    21972763(I pressed <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2198 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2764"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    21992765minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Define
    22002766Custom Colors</span></b>)</p>
     
    22092775<p class=MsoNormal style='margin-left:.25in'>The steps for changing a color is
    22102776to either a) choose your color by finding it in <b style='mso-bidi-font-weight:
    2211 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2777normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    22122778minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    22132779mso-bidi-theme-font:minor-latin'>Basic colors</span></b> and then press <b
    2214 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2780style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    22152781mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    22162782Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b> or b) press <b
    2217 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    2218 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2219 Calibri;mso-bidi-theme-font:minor-latin'>Define Custom Colors</span></b>, move
    2220 the cross around on the spectrum display, set the vertical slider for the
     2783style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2784mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2785Calibri;mso-bidi-theme-font:minor-latin'>Define Custom Colors</span></b>, move the
     2786cross around on the spectrum display, set the vertical slider for the
    22212787luminosity (<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    2222 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2788style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    22232789mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    22242790minor-latin'>ColorSolid</span></b></span> will show the result), and then press
    2225 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2791<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    22262792mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    22272793Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. The drawing will now
    22282794show that color for the atoms and the color will appear in the <b
    2229 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2795style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    22302796mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    22312797Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> table. If you
    22322798don’t like your colors select <b style='mso-bidi-font-weight:normal'><span
    2233 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2799style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    22342800mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    22352801minor-latin'>Edit/Reset atom colors</span></b> to put them back to their
    2236 default colors. In my drawing I’ve made the <span class=SpellE>Ca</span> atoms
    2237 a medium gray</p>
     2802default colors. In my drawing I’ve made the Ca atoms a medium gray</p>
    22382803
    22392804<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    22442809src="Laboratory%20X_files/image022.png" v:shapes="Picture_x0020_288"><![endif]></span></p>
    22452810
    2246 <h2><span class=GramE>Step 10.</span> Calculate bond distances and angles</h2>
     2811<h2>Step 10. Calculate bond distances and angles</h2>
    22472812
    22482813<p class=MsoNormal>GSAS-II will compute all the distances and angles among all
     
    22542819style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>To
    22552820start select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2256 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2821"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    22572822minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
    2258 tab in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2823tab in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    22592824mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    22602825Calibri;mso-bidi-theme-font:minor-latin'>Phases/<span class=SpellE>fap</span></span></b>.</p>
     
    22632828style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    22642829style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    2265 the first <span class=SpellE>Ca</span> atoms by clicking on its row label (<span
    2266 class=GramE>an</span> “<b style='mso-bidi-font-weight:normal'><span
    2267 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    2268 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2269 minor-latin'>0</span></b>”). Add to the selection the other <span class=SpellE>Ca</span>
    2270 atom and the P atom in the same way with the Ctrl key down; all will be
    2271 highlighted in dark gray.</p>
     2830the first Ca atoms by clicking on its row label (<span class=GramE>an</span> “<b
     2831style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2832mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2833Calibri;mso-bidi-theme-font:minor-latin'>0</span></b>”). Add to the selection
     2834the other Ca atom and the P atom in the same way with the Ctrl key down; all
     2835will be highlighted in blue.</p>
    22722836
    22732837<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
    22742838style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    22752839style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    2276 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    2277 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2278 Calibri;mso-bidi-theme-font:minor-latin'>Compute/Distances Angles</span></b>
    2279 from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2840<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2841mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2842Calibri;mso-bidi-theme-font:minor-latin'>Compute/Show Distances &amp; Angles</span></b>
     2843from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    22802844mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    22812845Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> menu. A small dialog
     
    22832847
    22842848<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2285  id="Picture_x0020_289" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:182.25pt;
     2849 id="Picture_x0020_290" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:182.25pt;
    22862850 height:193.5pt;visibility:visible;mso-wrap-style:square'>
    22872851 <v:imagedata src="Laboratory%20X_files/image023.png" o:title=""/>
    22882852</v:shape><![endif]--><![if !vml]><img border=0 width=243 height=258
    2289 src="Laboratory%20X_files/image023.png" v:shapes="Picture_x0020_289"><![endif]></span></p>
     2853src="Laboratory%20X_files/image023.png" v:shapes="Picture_x0020_290"><![endif]></span></p>
    22902854
    22912855<p class=MsoNormal style='margin-left:.25in'>Here you have individual controls
     
    22932857well as global search factors. Considering our experience with drawing the PO<sub>4</sub>
    22942858tetrahedra the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2295 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2859"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    22962860minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Bond</span></b>
    2297 and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2861and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    22982862mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    22992863Calibri;mso-bidi-theme-font:minor-latin'>Angle search factors</span></b> may be
    23002864too large for this case. Change both to <b style='mso-bidi-font-weight:normal'><span
    2301 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2865style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    23022866mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    23032867minor-latin'>0.8</span></b> and press <b style='mso-bidi-font-weight:normal'><span
    2304 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2868style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    23052869mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    23062870minor-latin'>OK</span></b>. GSAS-II will then display on the console formatted
    23072871tables of individual atom distances and angles with <span class=SpellE>esds</span>
    2308 as appropriate for the two <span class=SpellE>Ca</span> atoms and the P atom.</p>
    2309 
    2310 <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<br>
    2311 <span style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for
    2312 phase <span class=SpellE>fap</span><br>
    2313 ********************************************************************************<br>
    2314 <br>
    2315 <span style='mso-spacerun:yes'> </span>Space Group: P 63/m<br>
    2316 <span style='mso-spacerun:yes'> </span>The lattice is <span class=SpellE>centrosymmetric</span>
    2317 primitive hexagonal<br>
    2318 <span style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<br>
    2319 <span style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<br>
    2320 <span style='mso-spacerun:yes'> </span>The inversion center is located at 0,0,0<br>
    2321 <br>
    2322 <span style='mso-spacerun:yes'> </span>The equivalent positions are:<br>
    2323 <span style='mso-spacerun:yes'> </span>( 1)<span style='mso-spacerun:yes'>    
    2324 </span>X ,<span style='mso-spacerun:yes'>    </span>Y ,<span
    2325 style='mso-spacerun:yes'>    </span>Z<span
    2326 style='mso-spacerun:yes'>               </span>( 2)<span
    2327 style='mso-spacerun:yes'>    </span>X-Y,<span style='mso-spacerun:yes'>   
    2328 </span>X ,1/2+Z<br>
    2329 <span style='mso-spacerun:yes'> </span>( 3)<span style='mso-spacerun:yes'>   
    2330 </span>-Y ,<span style='mso-spacerun:yes'>   </span>X-Y,<span
    2331 style='mso-spacerun:yes'>    </span>Z<span
    2332 style='mso-spacerun:yes'>               </span>( 4)<span
    2333 style='mso-spacerun:yes'>    </span>-X ,<span style='mso-spacerun:yes'>  
    2334 </span>-Y ,1/2+Z<br>
    2335 <span style='mso-spacerun:yes'> </span>( 5)<span style='mso-spacerun:yes'>   
    2336 </span>Y-X,<span style='mso-spacerun:yes'>   </span>-X ,<span
    2337 style='mso-spacerun:yes'>    </span>Z<span
    2338 style='mso-spacerun:yes'>               </span>( 6)<span
    2339 style='mso-spacerun:yes'>     </span>Y ,<span style='mso-spacerun:yes'>  
    2340 </span>Y-X,1/2+Z<br>
    2341 <br>
    2342 <br>
    2343 <span style='mso-spacerun:yes'> </span>Unit cell: a = 9.37277(18) b = 9.372773
    2344 c = 6.88639(4) alpha = 90. <span class=GramE>beta</span> = 90. <span
    2345 class=GramE>gamma</span> = 120. Volume = 523.912(8)<br>
    2346 <br>
    2347 <span style='mso-spacerun:yes'> </span>Distances &amp; angles <span
    2348 class=GramE>for<span style='mso-spacerun:yes'>  </span>CA1</span><span
    2349 style='mso-spacerun:yes'>  </span>at<span style='mso-spacerun:yes'>     
    2350 </span>0.333333<span style='mso-spacerun:yes'>    </span>0.666667 0.00176(29)<br>
    2351 ********************************************************************************<br>
    2352 <span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
    2353 </span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
    2354 class=GramE>dist.</span><span style='mso-spacerun:yes'>       </span>CA1<span
     2872as appropriate for the two Ca atoms and the P atom.</p>
     2873
     2874<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
     2875
     2876<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2877style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for phase <span
     2878class=SpellE>fap</span><o:p></o:p></span></p>
     2879
     2880<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
     2881
     2882<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2883
     2884<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2885style='mso-spacerun:yes'> </span>Space Group: P 63/m<o:p></o:p></span></p>
     2886
     2887<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2888style='mso-spacerun:yes'> </span>The lattice is centrosymmetric primitive
     2889hexagonal<o:p></o:p></span></p>
     2890
     2891<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2892style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<o:p></o:p></span></p>
     2893
     2894<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2895style='mso-spacerun:yes'> </span>The lattice point group is 6/m<o:p></o:p></span></p>
     2896
     2897<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2898style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<o:p></o:p></span></p>
     2899
     2900<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2901style='mso-spacerun:yes'> </span>The inversion center is located at 0<span
     2902class=GramE>,0,0</span><o:p></o:p></span></p>
     2903
     2904<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2905
     2906<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2907style='mso-spacerun:yes'> </span>The equivalent positions are:<o:p></o:p></span></p>
     2908
     2909<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2910
     2911<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2912style='mso-spacerun:yes'> </span><span class=GramE>( 1</span>)<span
     2913style='mso-spacerun:yes'>     </span>X,<span style='mso-spacerun:yes'>    
     2914</span>Y,<span style='mso-spacerun:yes'>     </span>Z<span
     2915style='mso-spacerun:yes'>       </span>( 2)<span style='mso-spacerun:yes'>  
     2916</span>X-Y,<span style='mso-spacerun:yes'>  </span><span
     2917style='mso-spacerun:yes'>   </span>X, 1/2+Z<o:p></o:p></span></p>
     2918
     2919<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2920style='mso-spacerun:yes'> </span><span class=GramE>( 3</span>)<span
     2921style='mso-spacerun:yes'>    </span>-Y,<span style='mso-spacerun:yes'>  
     2922</span>X-Y,<span style='mso-spacerun:yes'>     </span>Z<span
     2923style='mso-spacerun:yes'>       </span>( 4)<span style='mso-spacerun:yes'>   
     2924</span>-X,<span style='mso-spacerun:yes'>    </span>-Y, 1/2+Z<o:p></o:p></span></p>
     2925
     2926<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2927style='mso-spacerun:yes'> </span><span class=GramE>( 5</span>)<span
     2928style='mso-spacerun:yes'>   </span>Y-X,<span style='mso-spacerun:yes'>   
     2929</span>-X,<span style='mso-spacerun:yes'>     </span>Z<span
     2930style='mso-spacerun:yes'>       </span>( 6)<span style='mso-spacerun:yes'>    
     2931</span>Y,<span style='mso-spacerun:yes'>   </span>Y-X, 1/2+Z<o:p></o:p></span></p>
     2932
     2933<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2934
     2935<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2936style='mso-spacerun:yes'> </span>Unit cell: a = 9.37189(19) b = 9.37189 c =
     29376.88591(4) alpha = 90 beta = 90 gamma = 120 Volume = 523.777(8)<o:p></o:p></span></p>
     2938
     2939<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2940
     2941<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2942style='mso-spacerun:yes'> </span>Distances &amp; angles for CA1 at<span
     2943style='mso-spacerun:yes'>      </span>0.33333<span
     2944style='mso-spacerun:yes'>     </span>0.66667<span style='mso-spacerun:yes'>    
     2945</span>0.00202<o:p></o:p></span></p>
     2946
     2947<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<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>To<span style='mso-spacerun:yes'>      
     2951</span>cell <span class=GramE>+(</span>sym. op.)<span
     2952style='mso-spacerun:yes'>      </span>dist.<span style='mso-spacerun:yes'>     
     2953</span>CA1<span style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
    23552954style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
    2356 style='mso-spacerun:yes'>          </span>O5<span
     2955style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
     2956style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
     2957style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><o:p></o:p></span></p>
     2958
     2959<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2960style='mso-spacerun:yes'>   </span>O6<span style='mso-spacerun:yes'>         
     2961</span><span class=SpellE>O6</span><o:p></o:p></span></p>
     2962
     2963<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2964style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
     2965</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     2966</span>+(<span style='mso-spacerun:yes'>  </span>-2)<span
     2967style='mso-spacerun:yes'>   </span>3.471(4)<o:p></o:p></span></p>
     2968
     2969<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2970style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
     2971</span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
     2972</span>+(<span style='mso-spacerun:yes'>  </span>-2)<span
     2973style='mso-spacerun:yes'>   </span>3.415(4)<o:p></o:p></span></p>
     2974
     2975<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2976style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
     2977</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
     2978</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
     2979style='mso-spacerun:yes'>   </span>3.471(4)<o:p></o:p></span></p>
     2980
     2981<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2982style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
     2983</span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
     2984</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
     2985style='mso-spacerun:yes'>   </span>3.415(4)<o:p></o:p></span></p>
     2986
     2987<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2988style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
     2989</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
     2990</span>+(<span style='mso-spacerun:yes'>  </span>-6)<span
     2991style='mso-spacerun:yes'>   </span>3.471(4)<o:p></o:p></span></p>
     2992
     2993<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2994style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
     2995</span><span class=GramE>[ 1</span> 1 1]<span style='mso-spacerun:yes'> 
     2996</span>+(<span style='mso-spacerun:yes'>  </span>-6)<span
     2997style='mso-spacerun:yes'>   </span>3.415(4)<o:p></o:p></span></p>
     2998
     2999<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3000style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
     3001</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
     3002</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3003style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
     3004
     3005<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3006style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
     3007</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
     3008</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
     3009style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></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>O5<span style='mso-spacerun:yes'>     
     3013</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     3014</span>+(<span style='mso-spacerun:yes'>   </span>5)<span
     3015style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
     3016
     3017<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3018style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
     3019</span><span class=GramE>[ 0</span> 0-1]<span style='mso-spacerun:yes'> 
     3020</span>+(<span style='mso-spacerun:yes'>   </span>2)<span
     3021style='mso-spacerun:yes'>  </span>2.4620(31)<o:p></o:p></span></p>
     3022
     3023<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3024style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
     3025</span><span class=GramE>[ 1</span> 1-1]<span style='mso-spacerun:yes'> 
     3026</span>+(<span style='mso-spacerun:yes'>   </span>4)<span
     3027style='mso-spacerun:yes'>  </span>2.4620(31)<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>O6<span style='mso-spacerun:yes'>     
     3031</span><span class=GramE>[ 0</span> 1-1]<span style='mso-spacerun:yes'> 
     3032</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
     3033style='mso-spacerun:yes'>  </span>2.4620(31)<o:p></o:p></span></p>
     3034
     3035<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     3036
     3037<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3038style='mso-spacerun:yes'> </span>Distances &amp; angles for CA2 at<span
     3039style='mso-spacerun:yes'>      </span>0.24161<span
     3040style='mso-spacerun:yes'>     </span>0.99231<span style='mso-spacerun:yes'>    
     3041</span>0.25<o:p></o:p></span></p>
     3042
     3043<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
     3044
     3045<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3046style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
     3047</span>cell <span class=GramE>+(</span>sym. op.)<span
     3048style='mso-spacerun:yes'>      </span>dist.<span
     3049style='mso-spacerun:yes'>       </span>F4<span
     3050style='mso-spacerun:yes'>          </span>O6<span
     3051style='mso-spacerun:yes'>          </span>O7<span
     3052style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
     3053style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><o:p></o:p></span></p>
     3054
     3055<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3056style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
     3057</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     3058</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3059style='mso-spacerun:yes'>  </span>2.3012(11)<o:p></o:p></span></p>
     3060
     3061<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3062style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
     3063</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
     3064</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
     3065style='mso-spacerun:yes'>   </span>2.350(4)<o:p></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>O7<span style='mso-spacerun:yes'>     
     3069</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     3070</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3071style='mso-spacerun:yes'>  </span>2.5128(30)<o:p></o:p></span></p>
     3072
     3073<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3074style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
     3075</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     3076</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
     3077style='mso-spacerun:yes'>  </span>2.3434(24)<o:p></o:p></span></p>
     3078
     3079<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3080style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
     3081</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     3082</span>+(<span style='mso-spacerun:yes'>  </span>-3)<span
     3083style='mso-spacerun:yes'>  </span>2.3434(24)<o:p></o:p></span></p>
     3084
     3085<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3086style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
     3087</span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
     3088</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
     3089style='mso-spacerun:yes'>  </span>2.5128(30)<o:p></o:p></span></p>
     3090
     3091<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     3092
     3093<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3094style='mso-spacerun:yes'> </span>Distances &amp; angles for P3 at<span
     3095style='mso-spacerun:yes'>      </span>0.39715<span
     3096style='mso-spacerun:yes'>     </span>0.36781<span style='mso-spacerun:yes'>    
     3097</span>0.25<o:p></o:p></span></p>
     3098
     3099<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
     3100
     3101<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3102style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
     3103</span>cell <span class=GramE>+(</span>sym. op.)<span
     3104style='mso-spacerun:yes'>      </span>dist.<span
     3105style='mso-spacerun:yes'>       </span>O5<span
     3106style='mso-spacerun:yes'>          </span>O6<span
     3107style='mso-spacerun:yes'>          </span>O7<o:p></o:p></span></p>
     3108
     3109<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3110style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
     3111</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
     3112</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3113style='mso-spacerun:yes'>   </span>1.548(4)<o:p></o:p></span></p>
     3114
     3115<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3116style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
     3117</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
     3118</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3119style='mso-spacerun:yes'>   </span>1.569(4)<span style='mso-spacerun:yes'>  
     3120</span>110.37(23)<o:p></o:p></span></p>
     3121
     3122<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3123style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
     3124</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
     3125</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3126style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
     3127</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<o:p></o:p></span></p>
     3128
     3129<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3130style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
     3131</span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
     3132</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
     3133style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
     3134</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<span
     3135style='mso-spacerun:yes'>  </span>108.74(23)<o:p></o:p></span></p>
     3136
     3137<p class=MsoNormal>There is probably too many bonds shown for the Ca1 atom and
     3138no angles given; you can repeat the calculation with somewhat smaller Ca radii
     3139to fix this. Setting the <b style='mso-bidi-font-weight:normal'><span
     3140style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     3141mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     3142minor-latin'>Bond</span></b> and <b style='mso-bidi-font-weight:normal'><span
     3143style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     3144mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     3145minor-latin'>Angle</span></b> Ca radii to <b style='mso-bidi-font-weight:normal'><span
     3146style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     3147mso-hansi-theme-font:minor-latin'>2.1</span></b> and <b style='mso-bidi-font-weight:
     3148normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     3149minor-latin;mso-hansi-theme-font:minor-latin'>1.9</span></b>, respectively, and
     3150the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3151mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Angle search
     3152factor</span></b> to <b style='mso-bidi-font-weight:normal'><span
     3153style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     3154mso-hansi-theme-font:minor-latin'>0.95</span></b> gave</p>
     3155
     3156<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
     3157
     3158<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3159style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for phase <span
     3160class=SpellE>fap</span><o:p></o:p></span></p>
     3161
     3162<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<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>Space Group: P 63/m<o:p></o:p></span></p>
     3168
     3169<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3170style='mso-spacerun:yes'> </span>The lattice is centrosymmetric primitive
     3171hexagonal<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>The Laue symmetry is 6/m<o:p></o:p></span></p>
     3175
     3176<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3177style='mso-spacerun:yes'> </span>The lattice point group is 6/m<o:p></o:p></span></p>
     3178
     3179<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3180style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<o:p></o:p></span></p>
     3181
     3182<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3183style='mso-spacerun:yes'> </span>The inversion center is located at 0<span
     3184class=GramE>,0,0</span><o:p></o:p></span></p>
     3185
     3186<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     3187
     3188<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3189style='mso-spacerun:yes'> </span>The equivalent positions are:<o:p></o:p></span></p>
     3190
     3191<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     3192
     3193<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3194style='mso-spacerun:yes'> </span><span class=GramE>( 1</span>)<span
     3195style='mso-spacerun:yes'>     </span>X,<span style='mso-spacerun:yes'>    
     3196</span>Y,<span style='mso-spacerun:yes'>     </span>Z<span
     3197style='mso-spacerun:yes'>       </span>( 2)<span style='mso-spacerun:yes'>  
     3198</span>X-Y,<span style='mso-spacerun:yes'>     </span>X, 1/2+Z<o:p></o:p></span></p>
     3199
     3200<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3201style='mso-spacerun:yes'> </span><span class=GramE>( 3</span>)<span
     3202style='mso-spacerun:yes'>    </span>-Y,<span style='mso-spacerun:yes'>  
     3203</span>X-Y,<span style='mso-spacerun:yes'>     </span>Z<span
     3204style='mso-spacerun:yes'>       </span>( 4)<span style='mso-spacerun:yes'>   
     3205</span>-X,<span style='mso-spacerun:yes'>    </span>-Y, 1/2+Z<o:p></o:p></span></p>
     3206
     3207<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3208style='mso-spacerun:yes'> </span><span class=GramE>( 5</span>)<span
     3209style='mso-spacerun:yes'>   </span>Y-X,<span style='mso-spacerun:yes'>   
     3210</span>-X,<span style='mso-spacerun:yes'>     </span>Z<span
     3211style='mso-spacerun:yes'>       </span>( 6)<span style='mso-spacerun:yes'>    
     3212</span>Y,<span style='mso-spacerun:yes'>   </span>Y-X, 1/2+Z<o:p></o:p></span></p>
     3213
     3214<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     3215
     3216<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3217style='mso-spacerun:yes'> </span>Unit cell: a = 9.37189(19) b = 9.37189 c =
     32186.88591(4) alpha = 90 beta = 90 gamma = 120 Volume = 523.777(8)<o:p></o:p></span></p>
     3219
     3220<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     3221
     3222<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3223style='mso-spacerun:yes'> </span>Distances &amp; angles for CA1 at<span
     3224style='mso-spacerun:yes'>      </span>0.33333<span
     3225style='mso-spacerun:yes'>     </span>0.66667<span style='mso-spacerun:yes'>    
     3226</span>0.00202<o:p></o:p></span></p>
     3227
     3228<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
     3229
     3230<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3231style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
     3232</span>cell <span class=GramE>+(</span>sym. op.)<span
     3233style='mso-spacerun:yes'>      </span>dist.<span
     3234style='mso-spacerun:yes'>       </span>O5<span
    23573235style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
    23583236style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
    23593237style='mso-spacerun:yes'>          </span>O6<span
    2360 style='mso-spacerun:yes'>          </span><span class=SpellE>O6</span><br>
    2361 <span style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
    2362 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2363 style='mso-spacerun:yes'>  </span>-2)<span style='mso-spacerun:yes'> 
    2364 </span>3.4674(30)<br>
    2365 <span style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
    2366 </span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
    2367 style='mso-spacerun:yes'>  </span>-2)<span style='mso-spacerun:yes'> 
    2368 </span>3.4190(14)<span style='mso-spacerun:yes'>    </span>180.000<br>
    2369 <span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    2370 </span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2371 style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
    2372 </span>2.3872(28)<span style='mso-spacerun:yes'>   </span>135.73(14)<span
    2373 style='mso-spacerun:yes'>  </span>44.27(14)<br>
    2374 <span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    2375 </span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2376 style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'> 
    2377 </span>2.3872(3)<span style='mso-spacerun:yes'>    </span>135.73(14)<span
    2378 style='mso-spacerun:yes'>  </span>44.27(14)<span style='mso-spacerun:yes'>  
    2379 </span>74.38(21)<br>
    2380 <span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    2381 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2382 style='mso-spacerun:yes'>   </span>5)<span style='mso-spacerun:yes'> 
    2383 </span>2.3872(3)<span style='mso-spacerun:yes'>    </span>135.73(14)<span
    2384 style='mso-spacerun:yes'>  </span>44.27(14)<span style='mso-spacerun:yes'>  
    2385 </span>74.38(21)<span style='mso-spacerun:yes'>   </span>74.38(21)<br>
    2386 <span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    2387 </span>[ 0 0-1]<span style='mso-spacerun:yes'>  </span>+(<span
    2388 style='mso-spacerun:yes'>   </span>2)<span style='mso-spacerun:yes'> 
    2389 </span>2.4603(30)<span style='mso-spacerun:yes'>   </span>45.20(15)<span
    2390 style='mso-spacerun:yes'>   </span>134.80(15)<span style='mso-spacerun:yes'> 
    2391 </span>124.33(22)<span style='mso-spacerun:yes'>  </span>154.25(23)<span
    2392 style='mso-spacerun:yes'>  </span>92.82(17)<br>
    2393 <span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    2394 </span>[ 1 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
    2395 style='mso-spacerun:yes'>   </span>4)<span style='mso-spacerun:yes'>  
    2396 </span>2.460(4)<span style='mso-spacerun:yes'>    </span>45.20(15)<span
    2397 style='mso-spacerun:yes'>   </span>134.80(15)<span style='mso-spacerun:yes'> 
    2398 </span>92.81(17)<span style='mso-spacerun:yes'>   </span>124.33(22)<span
    2399 style='mso-spacerun:yes'>  </span>154.25(23)<span style='mso-spacerun:yes'> 
    2400 </span>75.83(23)<br>
    2401 <span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    2402 </span>[ 0 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
    2403 style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'>  
    2404 </span>2.460(4)<span style='mso-spacerun:yes'>    </span>45.20(15)<span
    2405 style='mso-spacerun:yes'>   </span>134.80(15)<span style='mso-spacerun:yes'> 
    2406 </span>154.25(23)<span style='mso-spacerun:yes'>  </span>92.82(17)<span
    2407 style='mso-spacerun:yes'>   </span>124.33(22)<span style='mso-spacerun:yes'> 
    2408 </span>75.83(23)<span style='mso-spacerun:yes'>   </span>75.83(23)<br>
    2409 <br>
    2410 <span style='mso-spacerun:yes'> </span>Distances &amp; angles for<span
    2411 style='mso-spacerun:yes'>  </span>CA2<span style='mso-spacerun:yes'> 
    2412 </span>at<span style='mso-spacerun:yes'>   </span>0.24157(15) 0.99219(19)<span
    2413 style='mso-spacerun:yes'>        </span>0.25<br>
    2414 ********************************************************************************<br>
    2415 <span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
    2416 </span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
    2417 class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>F4<span
    2418 style='mso-spacerun:yes'>          </span>O6<span
     3238style='mso-spacerun:yes'>          </span><span class=SpellE>O6</span><o:p></o:p></span></p>
     3239
     3240<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3241style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
     3242</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
     3243</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3244style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
     3245
     3246<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3247style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
     3248</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
     3249</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
     3250style='mso-spacerun:yes'>  </span>2.3860(28)<span style='mso-spacerun:yes'> 
     3251</span>74.44(11)<o:p></o:p></span></p>
     3252
     3253<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3254style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
     3255</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     3256</span>+(<span style='mso-spacerun:yes'>   </span>5)<span
     3257style='mso-spacerun:yes'>  </span>2.3860(28)<span style='mso-spacerun:yes'> 
     3258</span>74.44(11)<span style='mso-spacerun:yes'>   </span>74.44(11)<o:p></o:p></span></p>
     3259
     3260<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3261style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
     3262</span><span class=GramE>[ 0</span> 0-1]<span style='mso-spacerun:yes'> 
     3263</span>+(<span style='mso-spacerun:yes'>   </span>2)<span
     3264style='mso-spacerun:yes'>  </span>2.4620(31)<span style='mso-spacerun:yes'> 
     3265</span>124.40(11)<span style='mso-spacerun:yes'>  </span>154.16(12)<span
     3266style='mso-spacerun:yes'>   </span>92.77(9)<o:p></o:p></span></p>
     3267
     3268<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3269style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
     3270</span><span class=GramE>[ 1</span> 1-1]<span style='mso-spacerun:yes'> 
     3271</span>+(<span style='mso-spacerun:yes'>   </span>4)<span
     3272style='mso-spacerun:yes'>  </span>2.4620(31)<span style='mso-spacerun:yes'>  
     3273</span>92.77(9)<span style='mso-spacerun:yes'>   </span>124.40(11)<span
     3274style='mso-spacerun:yes'>  </span>154.16(12)<span style='mso-spacerun:yes'> 
     3275</span>75.80(12)<o:p></o:p></span></p>
     3276
     3277<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3278style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
     3279</span><span class=GramE>[ 0</span> 1-1] <span
     3280style='mso-spacerun:yes'> </span>+(<span style='mso-spacerun:yes'>  
     3281</span>6)<span style='mso-spacerun:yes'>  </span>2.4620(31)<span
     3282style='mso-spacerun:yes'>  </span>154.16(12)<span style='mso-spacerun:yes'>  
     3283</span>92.77(9)<span style='mso-spacerun:yes'>   </span>124.40(11)<span
     3284style='mso-spacerun:yes'>  </span>75.80(12)<span style='mso-spacerun:yes'>  
     3285</span>75.80(12)<o:p></o:p></span></p>
     3286
     3287<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     3288
     3289<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3290style='mso-spacerun:yes'> </span>Distances &amp; angles for CA2 at<span
     3291style='mso-spacerun:yes'>      </span>0.24161<span
     3292style='mso-spacerun:yes'>     </span>0.99231<span style='mso-spacerun:yes'>    
     3293</span>0.25<o:p></o:p></span></p>
     3294
     3295<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
     3296
     3297<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3298style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
     3299</span>cell <span class=GramE>+(</span>sym. op.)<span
     3300style='mso-spacerun:yes'>  </span><span
     3301style='mso-spacerun:yes'>    </span>dist.<span style='mso-spacerun:yes'>      
     3302</span>F4<span style='mso-spacerun:yes'>          </span>O6<span
    24193303style='mso-spacerun:yes'>          </span>O7<span
    24203304style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
    2421 style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><br>
    2422 <span style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
    2423 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2424 style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
    2425 </span>2.3016(11)<br>
    2426 <span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    2427 </span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2428 style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'>  
    2429 </span>2.355(4)<span style='mso-spacerun:yes'>    </span>152.08(23)<br>
    2430 <span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    2431 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2432 style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
    2433 </span>2.5131(29)<span style='mso-spacerun:yes'>   </span>81.13(14)<span
    2434 style='mso-spacerun:yes'>   </span>74.61(21)<br>
    2435 <span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    2436 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2437 style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'> 
    2438 </span>2.3441(29)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
    2439 style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
    2440 </span>135.16(23)<br>
    2441 <span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    2442 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2443 style='mso-spacerun:yes'>  </span>-3)<span style='mso-spacerun:yes'> 
    2444 </span>2.3441(26)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
    2445 style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
    2446 </span>77.52(11)<span style='mso-spacerun:yes'>   </span>141.11(28)<br>
    2447 <span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    2448 </span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
    2449 style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
    2450 </span>2.5131(25)<span style='mso-spacerun:yes'>   </span>81.13(14)<span
    2451 style='mso-spacerun:yes'>   </span>74.61(21)<span style='mso-spacerun:yes'>  
    2452 </span>58.75(24)<span style='mso-spacerun:yes'>   </span>77.52(11)<span
    2453 style='mso-spacerun:yes'>   </span>135.16(23)<br>
    2454 <br>
    2455 <span style='mso-spacerun:yes'> </span>Distances &amp; angles for<span
    2456 style='mso-spacerun:yes'>  </span>P3<span style='mso-spacerun:yes'> 
    2457 </span>at<span style='mso-spacerun:yes'>   </span>0.39688(20) 0.36762(19)<span
    2458 style='mso-spacerun:yes'>    </span><span
    2459 style='mso-spacerun:yes'>    </span>0.25<br>
    2460 ********************************************************************************<br>
    2461 <span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
    2462 </span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
    2463 class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>O5<span
     3305style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><o:p></o:p></span></p>
     3306
     3307<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3308style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
     3309</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     3310</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3311style='mso-spacerun:yes'>  </span>2.3012(11)<o:p></o:p></span></p>
     3312
     3313<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3314style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
     3315</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
     3316</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
     3317style='mso-spacerun:yes'>   </span>2.350(4)<span style='mso-spacerun:yes'>  
     3318</span>152.07(12)<o:p></o:p></span></p>
     3319
     3320<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3321style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
     3322</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     3323</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3324style='mso-spacerun:yes'>  </span>2.5128(30)<span style='mso-spacerun:yes'>  
     3325</span>81.10(7)<span style='mso-spacerun:yes'>   </span>74.63(11)<o:p></o:p></span></p>
     3326
     3327<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3328style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
     3329</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     3330</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
     3331style='mso-spacerun:yes'>  </span>2.3434(24)<span style='mso-spacerun:yes'> 
     3332</span>102.85(8)<span style='mso-spacerun:yes'>    </span>85.36(8)<span
     3333style='mso-spacerun:yes'>   </span>135.15(12)<o:p></o:p></span></p>
     3334
     3335<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3336style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
     3337</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     3338</span>+(<span style='mso-spacerun:yes'>  </span>-3)<span
     3339style='mso-spacerun:yes'>  </span>2.3434(24)<span style='mso-spacerun:yes'> 
     3340</span>102.85(8)<span style='mso-spacerun:yes'>    </span>85.36(8)<span
     3341style='mso-spacerun:yes'>    </span>77.50(6)<span style='mso-spacerun:yes'>  
     3342</span>141.17(14)<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>O7<span style='mso-spacerun:yes'>     
     3346</span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
     3347</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
     3348style='mso-spacerun:yes'>  </span>2.5128(30)<span style='mso-spacerun:yes'>  
     3349</span>81.10(7)<span style='mso-spacerun:yes'>   </span>74.63(11)<span
     3350style='mso-spacerun:yes'>   </span>58.76(12)<span style='mso-spacerun:yes'>   
     3351</span>77.50(6)<span style='mso-spacerun:yes'>   </span>135.15(12)<o:p></o:p></span></p>
     3352
     3353<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     3354
     3355<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3356style='mso-spacerun:yes'> </span>Distances &amp; angles for P3 at<span
     3357style='mso-spacerun:yes'>      </span>0.39715<span
     3358style='mso-spacerun:yes'>     </span>0.36781<span style='mso-spacerun:yes'>    
     3359</span>0.25<o:p></o:p></span></p>
     3360
     3361<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
     3362
     3363<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3364style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
     3365</span>cell <span class=GramE>+(</span>sym. op.)<span
     3366style='mso-spacerun:yes'>      </span>dist.<span
     3367style='mso-spacerun:yes'>       </span>O5<span
    24643368style='mso-spacerun:yes'>          </span>O6<span
    2465 style='mso-spacerun:yes'>          </span>O7<br>
    2466 <span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    2467 </span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2468 style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'>  
    2469 </span>1.548(4)<br>
    2470 <span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    2471 </span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2472 style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
    2473 </span>1.5668(3)<span style='mso-spacerun:yes'>     </span>110.3(5)<br>
    2474 <span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    2475 </span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2476 style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
    2477 </span>1.5161(26)<span style='mso-spacerun:yes'>   </span>110.23(29)<span
    2478 style='mso-spacerun:yes'>  </span>108.59(29)<br>
    2479 <span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    2480 </span>[ 0 0 1]<span style='mso-spacerun:yes'>  </span>+(<span
    2481 style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
    2482 </span>1.5161(24)<span style='mso-spacerun:yes'>   </span>110.23(29)<span
    2483 style='mso-spacerun:yes'>  </span>108.59(29)<span style='mso-spacerun:yes'>  
    2484 </span>108.8(4)<o:p></o:p></span></p>
    2485 
    2486 <p class=MsoNormal>There is probably too many bonds shown for the Ca1 atom; you
    2487 can repeat the calculation with somewhat smaller <span class=SpellE>Ca</span>
    2488 radii to fix this. Setting the <b style='mso-bidi-font-weight:normal'><span
    2489 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    2490 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2491 minor-latin'>Bond</span></b> and <b style='mso-bidi-font-weight:normal'><span
    2492 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    2493 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2494 minor-latin'>Angle</span></b> <span class=SpellE>Ca</span> radii to 2.1 and
    2495 1.9, respectively, gave</p>
    2496 
    2497 <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<br>
    2498 <span style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for
    2499 phase <span class=SpellE>fap</span><br>
    2500 ********************************************************************************<br>
    2501 <br>
    2502 <span style='mso-spacerun:yes'> </span>Space Group: P 63/m<br>
    2503 <span style='mso-spacerun:yes'> </span>The lattice is <span class=SpellE>centrosymmetric</span>
    2504 primitive hexagonal<br>
    2505 <span style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<br>
    2506 <span style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<br>
    2507 <span style='mso-spacerun:yes'> </span>The inversion center is located at 0,0,0<br>
    2508 <br>
    2509 <span style='mso-spacerun:yes'> </span>The equivalent positions are:<br>
    2510 <span style='mso-spacerun:yes'> </span>( 1)<span style='mso-spacerun:yes'>    
    2511 </span>X ,<span style='mso-spacerun:yes'>    </span>Y ,<span
    2512 style='mso-spacerun:yes'>    </span>Z<span
    2513 style='mso-spacerun:yes'>               </span>( 2)<span
    2514 style='mso-spacerun:yes'>    </span>X-Y,<span style='mso-spacerun:yes'>   
    2515 </span>X ,1/2+Z<br>
    2516 <span style='mso-spacerun:yes'> </span>( 3)<span style='mso-spacerun:yes'>   
    2517 </span>-Y ,<span style='mso-spacerun:yes'>   </span>X-Y,<span
    2518 style='mso-spacerun:yes'>    </span>Z<span
    2519 style='mso-spacerun:yes'>               </span>( 4)<span
    2520 style='mso-spacerun:yes'>    </span>-X ,<span style='mso-spacerun:yes'>  
    2521 </span>-Y ,1/2+Z<br>
    2522 <span style='mso-spacerun:yes'> </span>( 5)<span style='mso-spacerun:yes'>   
    2523 </span>Y-X,<span style='mso-spacerun:yes'>   </span>-X ,<span
    2524 style='mso-spacerun:yes'>    </span>Z<span
    2525 style='mso-spacerun:yes'>               </span>( 6)<span
    2526 style='mso-spacerun:yes'>     </span>Y ,<span style='mso-spacerun:yes'>  
    2527 </span>Y-X,1/2+Z<br>
    2528 <br>
    2529 <br>
    2530 <span style='mso-spacerun:yes'> </span>Unit cell: a = 9.37277(18) b = 9.372773
    2531 c = 6.88639(4) alpha = 90. <span class=GramE>beta</span> = 90. <span
    2532 class=GramE>gamma</span> = 120. Volume = 523.912(8)<br>
    2533 <br>
    2534 <span style='mso-spacerun:yes'> </span>Distances &amp; angles <span
    2535 class=GramE>for<span style='mso-spacerun:yes'>  </span>CA1</span><span
    2536 style='mso-spacerun:yes'>  </span>at<span style='mso-spacerun:yes'>     
    2537 </span>0.333333<span style='mso-spacerun:yes'>    </span>0.666667 0.00176(29)<br>
    2538 ********************************************************************************<br>
    2539 <span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
    2540 </span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
    2541 class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>O5<span
    2542 style='mso-spacerun:yes'>    </span><span
    2543 style='mso-spacerun:yes'>      </span><span class=SpellE>O5</span><span
    2544 style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
    2545 style='mso-spacerun:yes'>          </span>O6<span
    2546 style='mso-spacerun:yes'>          </span><span class=SpellE>O6</span><br>
    2547 <span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    2548 </span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2549 style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
    2550 </span>2.3872(28)<br>
    2551 <span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    2552 </span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2553 style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'> 
    2554 </span>2.3872(3)<span style='mso-spacerun:yes'>    </span>74.38(21)<br>
    2555 <span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    2556 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2557 style='mso-spacerun:yes'>   </span>5)<span style='mso-spacerun:yes'> 
    2558 </span>2.3872(3)<span style='mso-spacerun:yes'>    </span>74.38(21)<span
    2559 style='mso-spacerun:yes'>   </span>74.38(21)<br>
    2560 <span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    2561 </span>[ 0 0-1]<span style='mso-spacerun:yes'>  </span>+(<span
    2562 style='mso-spacerun:yes'>   </span>2)<span style='mso-spacerun:yes'> 
    2563 </span>2.4603(30)<span style='mso-spacerun:yes'>   </span>124.33(22)<span
    2564 style='mso-spacerun:yes'>  </span>154.25(23)<span style='mso-spacerun:yes'> 
    2565 </span>92.82(17)<br>
    2566 <span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    2567 </span>[ 1 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
    2568 style='mso-spacerun:yes'>   </span>4)<span style='mso-spacerun:yes'>  
    2569 </span>2.460(4)<span style='mso-spacerun:yes'>    </span>92.81(17)<span
    2570 style='mso-spacerun:yes'>   </span>124.33(22)<span style='mso-spacerun:yes'> 
    2571 </span>154.25(23)<span style='mso-spacerun:yes'>  </span>75.83(23)<br>
    2572 <span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    2573 </span>[ 0 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
    2574 style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'>  
    2575 </span>2.460(4)<span style='mso-spacerun:yes'>    </span>154.25(23)<span
    2576 style='mso-spacerun:yes'>  </span>92.82(17)<span style='mso-spacerun:yes'>  
    2577 </span>124.33(22)<span style='mso-spacerun:yes'>  </span>75.83(23)<span
    2578 style='mso-spacerun:yes'>   </span>75.83(23)<br>
    2579 <br>
    2580 <span style='mso-spacerun:yes'> </span>Distances &amp; angles for<span
    2581 style='mso-spacerun:yes'>  </span>CA2<span style='mso-spacerun:yes'> 
    2582 </span>at<span style='mso-spacerun:yes'>   </span>0.24157(15) 0.99219(19)<span
    2583 style='mso-spacerun:yes'>        </span>0.25<br>
    2584 ********************************************************************************<br>
    2585 <span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
    2586 </span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
    2587 class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>F4<span
    2588 style='mso-spacerun:yes'>          </span>O6<span
    2589 style='mso-spacerun:yes'>          </span>O7<span
    2590 style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
    2591 style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><br>
    2592 <span style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
    2593 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2594 style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
    2595 </span>2.3016(11)<br>
    2596 <span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    2597 </span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2598 style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'>  
    2599 </span>2.355(4)<span style='mso-spacerun:yes'>    </span>152.08(23)<br>
    2600 <span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    2601 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2602 style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
    2603 </span>2.5131(29)<span style='mso-spacerun:yes'>   </span>81.13(14)<span
    2604 style='mso-spacerun:yes'>   </span>74.61(21)<br>
    2605 <span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    2606 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2607 style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'> 
    2608 </span>2.3441(29)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
    2609 style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
    2610 </span>135.16(23)<br>
    2611 <span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    2612 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2613 style='mso-spacerun:yes'>  </span>-3)<span style='mso-spacerun:yes'> 
    2614 </span>2.3441(26)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
    2615 style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
    2616 </span>77.52(11)<span style='mso-spacerun:yes'>   </span>141.11(28)<br>
    2617 <span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    2618 </span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
    2619 style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
    2620 </span>2.5131(25)<span style='mso-spacerun:yes'>   </span>81.13(14)<span
    2621 style='mso-spacerun:yes'>   </span>74.61(21)<span style='mso-spacerun:yes'>  
    2622 </span>58.75(24)<span style='mso-spacerun:yes'>   </span>77.52(11)<span
    2623 style='mso-spacerun:yes'>   </span>135.16(23)<br>
    2624 <br>
    2625 <span style='mso-spacerun:yes'> </span>Distances &amp; angles for<span
    2626 style='mso-spacerun:yes'>  </span>P3<span style='mso-spacerun:yes'> 
    2627 </span>at<span style='mso-spacerun:yes'>   </span>0.39688(20) 0.36762(19)<span
    2628 style='mso-spacerun:yes'>        </span>0.25<br>
    2629 ********************************************************************************<br>
    2630 <span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
    2631 </span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
    2632 class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>O5<span
    2633 style='mso-spacerun:yes'>          </span>O6<span
    2634 style='mso-spacerun:yes'>          </span>O7<br>
    2635 <span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    2636 </span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2637 style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'>  
    2638 </span>1.548(4)<br>
    2639 <span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    2640 </span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2641 style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
    2642 </span>1.5668(3)<span style='mso-spacerun:yes'>     </span>110.3(5)<br>
    2643 <span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    2644 </span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2645 style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
    2646 </span>1.5161(26)<span style='mso-spacerun:yes'>   </span>110.23(29)<span
    2647 style='mso-spacerun:yes'>  </span>108.59(29)<br>
    2648 <span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    2649 </span>[ 0 0 1]<span style='mso-spacerun:yes'>  </span>+(<span
    2650 style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
    2651 </span>1.5161(24)<span style='mso-spacerun:yes'>   </span>110.23(29)<span
    2652 style='mso-spacerun:yes'>  </span>108.59(29)<span style='mso-spacerun:yes'>  
    2653 </span>108.8(4)<o:p></o:p></span></p>
    2654 
    2655 <p class=MsoNormal><span class=GramE>which</span> is probably more reasonable.</p>
     3369style='mso-spacerun:yes'>          </span>O7<o:p></o:p></span></p>
     3370
     3371<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3372style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
     3373</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
     3374</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3375style='mso-spacerun:yes'>   </span>1.548(4)<o:p></o:p></span></p>
     3376
     3377<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3378style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
     3379</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
     3380</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3381style='mso-spacerun:yes'>   </span>1.569(4)<span style='mso-spacerun:yes'>  
     3382</span>110.37(23)<o:p></o:p></span></p>
     3383
     3384<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3385style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
     3386</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
     3387</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3388style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
     3389</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<o:p></o:p></span></p>
     3390
     3391<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3392style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
     3393</span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
     3394</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
     3395style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
     3396</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<span
     3397style='mso-spacerun:yes'>  </span>108.74(23)<o:p></o:p></span></p>
     3398
     3399<p class=MsoNormal>which is probably more reasonable.</p>
    26563400
    26573401<p class=MsoNormal>This concludes this tutorial for Rietveld refinement of <span
  • Tutorials/LabData/Laboratory X_files/filelist.xml

    r1705 r1735  
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    22  <o:File HRef="image018.png"/>
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    2323 <o:File HRef="image019.png"/>
    2424 <o:File HRef="image020.png"/>
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