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Timestamp:
Jan 31, 2020 12:33:19 PM (22 months ago)
Author:
vondreele
Message:
 
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Tutorials/RMCProfile-I
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  • Tutorials/RMCProfile-I/RMCProfile-I.htm

    r4278 r4279  
    2323  <o:Author>vondreele</o:Author>
    2424  <o:LastAuthor>vondreele</o:LastAuthor>
    25   <o:Revision>2</o:Revision>
    26   <o:TotalTime>2057</o:TotalTime>
     25  <o:Revision>3</o:Revision>
     26  <o:TotalTime>2058</o:TotalTime>
    2727  <o:Created>2020-01-31T18:14:00Z</o:Created>
    28   <o:LastSaved>2020-01-31T18:14:00Z</o:LastSaved>
     28  <o:LastSaved>2020-01-31T18:34:00Z</o:LastSaved>
    2929  <o:Pages>21</o:Pages>
    30   <o:Words>3055</o:Words>
     30  <o:Words>3056</o:Words>
    3131  <o:Characters>17420</o:Characters>
    3232  <o:Lines>145</o:Lines>
    3333  <o:Paragraphs>40</o:Paragraphs>
    34   <o:CharactersWithSpaces>20435</o:CharactersWithSpaces>
     34  <o:CharactersWithSpaces>20436</o:CharactersWithSpaces>
    3535  <o:Version>16.00</o:Version>
    3636 </o:DocumentProperties>
     
    12201220this and subsequent tutorials, we will show how to use GSAS-II in conjunction
    12211221with <span class=SpellE>RMCProfile</span> (“<span class=SpellE>RMCProfile</span>:
    1222 Reverse Monte Carlo for polycrystalline materials”, M.G. Tucker, D.A. Keen, M.T.
    1223 Dove, A.L. Goodwin and Q. Hui, (2007) Jour. Phys.: Cond. Matter, <b
     1222Reverse Monte Carlo for polycrystalline materials”, M.G. Tucker, D.A. Keen,
     1223M.T. Dove, A.L. Goodwin and Q. Hui, (2007) Jour. Phys.: Cond. Matter, <b
    12241224style='mso-bidi-font-weight:normal'>19</b>, 335218. <span class=SpellE>doi</span>:
    12251225<a href="https://doi.org/10.1088/0953-8984/19/33/335218">https://doi.org/10.1088/0953-8984/19/33/335218</a>)
     
    12721272class=SpellE>RMCProfile</span> tutorial Exercises 1-3, sulfur hexafluoride (SF<sub>6</sub>).
    12731273The average structure of SF<sub>6 </sub>is a molecular crystal at low
    1274 temperatures with the SF<sub>6 </sub>octahedra arranged in a body centered
    1275 cubic lattice with the S-F bonds aligned with the crystal axes. The structural
     1274temperatures with the SF<sub>6 </sub>octahedra arranged in a body centered cubic
     1275lattice with the S-F bonds aligned with the crystal axes. The structural
    12761276frustration induced by close F-F contacts forces the octahedra to locally
    12771277rotate in different directions and this disorder gives rise to considerable
     
    13871387 <v:imagedata src="RMCProfile-I_files/image001.png" o:title=""/>
    13881388</v:shape><![endif]--><![if !vml]><img border=0 width=241 height=303
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     1389src="RMCProfile-I_files/image068.gif" v:shapes="Picture_x0020_1"><![endif]></span><span
    13901390style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    13911391
     
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    14101410</v:shape><![endif]--><![if !vml]><img border=0 width=383 height=350
    1411 src="RMCProfile-I_files/image004.gif" v:shapes="Picture_x0020_2"><![endif]></span><span
     1411src="RMCProfile-I_files/image069.gif" v:shapes="Picture_x0020_2"><![endif]></span><span
    14121412style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    14131413
     
    14331433 <v:imagedata src="RMCProfile-I_files/image005.png" o:title=""/>
    14341434</v:shape><![endif]--><![if !vml]><img border=0 width=384 height=179
    1435 src="RMCProfile-I_files/image006.gif" v:shapes="Picture_x0020_3"><![endif]></span><span
     1435src="RMCProfile-I_files/image070.gif" v:shapes="Picture_x0020_3"><![endif]></span><span
    14361436style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    14371437
     
    14811481mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
    14821482minor-latin;mso-bidi-theme-font:minor-latin'>SF6_190K.EXP</span></b><span
    1483 style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
    1484 file (only one there) </span>There will be a Dialog box asking <span
    1485 class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1486 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1487 minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
     1483style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> file
     1484(only one there) </span>There will be a Dialog box asking <span class=GramE><b
    14881485style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14891486mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1490 minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
     1487minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
     1488style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1489mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> this the
     1490file you want?</span></b> Press <span class=GramE><b style='mso-bidi-font-weight:
     1491normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1492minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>
     1493button to proceed. You will get the opportunity to change the phase name next
     1494(I left it alone; NB: because of restrictions in <span class=SpellE>RMCProfile</span>
     1495it is important that the phase name not have any spaces); press <b
    14911496style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14921497mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1493 minor-latin'>Yes</span></b></span> button to proceed. You will get the
    1494 opportunity to change the phase name next (I left it alone; NB: because of
    1495 restrictions in <span class=SpellE>RMCProfile</span> it is important that the
    1496 phase name not have any spaces); press <b style='mso-bidi-font-weight:normal'><span
    1497 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1498 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
    1499 to continue. Next is the histogram selection window; this connects the phase to
    1500 the data so it can be used in subsequent calculations.</p>
     1498minor-latin'>OK</span></b> to continue. Next is the histogram selection window;
     1499this connects the phase to the data so it can be used in subsequent
     1500calculations.</p>
    15011501
    15021502<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
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    15091509style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    15101510
     
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    16011601
     
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    18141814
     
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    18891889style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    18901890
     
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    19561956style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    19571957
     
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    20282028</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=289
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    21142114
     
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    21302130style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    21312131
     
    21432143 <v:imagedata src="RMCProfile-I_files/image037.png" o:title=""/>
    21442144</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=290
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    21472147
     
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    21602160</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=184
    2161 src="RMCProfile-I_files/image040.gif" v:shapes="Picture_x0020_21"><![endif]></span><span
     2161src="RMCProfile-I_files/image087.gif" v:shapes="Picture_x0020_21"><![endif]></span><span
    21622162style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    21632163
     
    21652165class=SpellE>RMCProfile</span> files<o:p></o:p></span></h3>
    21662166
    2167 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>You
    2168 are now ready to setup the <span class=SpellE>RMCProfile</span> input files<span
     2167<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>You are
     2168now ready to setup the <span class=SpellE>RMCProfile</span> input files<span
    21692169class=GramE>..</span> Do </span><b style='mso-bidi-font-weight:normal'><span
    21702170style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     
    21802180 <v:imagedata src="RMCProfile-I_files/image041.png" o:title=""/>
    21812181</v:shape><![endif]--><![if !vml]><img border=0 width=390 height=174
    2182 src="RMCProfile-I_files/image042.gif" v:shapes="Picture_x0020_23"><![endif]></span><span
     2182src="RMCProfile-I_files/image088.gif" v:shapes="Picture_x0020_23"><![endif]></span><span
    21832183style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    21842184
     
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    21942194</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=235
    2195 src="RMCProfile-I_files/image044.gif" v:shapes="Picture_x0020_24"><![endif]></span><span
     2195src="RMCProfile-I_files/image089.gif" v:shapes="Picture_x0020_24"><![endif]></span><span
    21962196style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    21972197
     
    22812281 <v:imagedata src="RMCProfile-I_files/image045.png" o:title=""/>
    22822282</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=178
    2283 src="RMCProfile-I_files/image046.gif" v:shapes="Picture_x0020_25"><![endif]></span><span
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    22842284style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    22852285
     
    41964196 <w:anchorlock/>
    41974197</v:group><![endif]--><![if !vml]><img width=384 height=387
    4198 src="RMCProfile-I_files/image049.gif" v:shapes="Group_x0020_28 Picture_x0020_27 Picture_x0020_26"><![endif]><!--[if mso & !supportInlineShapes & supportFields]><v:shape
     4198src="RMCProfile-I_files/image091.gif" v:shapes="Group_x0020_28 Picture_x0020_27 Picture_x0020_26"><![endif]><!--[if mso & !supportInlineShapes & supportFields]><v:shape
    41994199 id="_x0000_i1034" type="#_x0000_t75" style='width:288.35pt;height:290.25pt'>
    42004200 <v:imagedata croptop="-65520f" cropbottom="65520f"/>
     
    42134213 <v:imagedata src="RMCProfile-I_files/image050.png" o:title=""/>
    42144214</v:shape><![endif]--><![if !vml]><img border=0 width=384 height=386
    4215 src="RMCProfile-I_files/image051.gif" v:shapes="Picture_x0020_29"><![endif]></span><span
     4215src="RMCProfile-I_files/image092.gif" v:shapes="Picture_x0020_29"><![endif]></span><span
    42164216style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    42174217
    42184218<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
    4219 G(R) partials plot shows the identity of each feature; the first 2 sharp peaks
    4220 arise from S-F (1.58Å) and F-F (2.20Å) distances within the SF<sub>6</sub>
    4221 octahedron (cf. 1.457Å and 2.06Å, respectively, for the average structure)
    4222 while the broader one at 2.8-3.1 are from F-F intermolecular contacts.<o:p></o:p></span></p>
     4219G(R) partials plot shows the identity of each feature; the first 2 sharp peaks arise
     4220from S-F (1.58Å) and F-F (2.20Å) distances within the SF<sub>6</sub> octahedron
     4221(cf. 1.457Å and 2.06Å, respectively, for the average structure) while the
     4222broader one at 2.8-3.1 are from F-F intermolecular contacts.<o:p></o:p></span></p>
    42234223
    42244224<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    42324232 <v:imagedata src="RMCProfile-I_files/image052.png" o:title=""/>
    42334233</v:shape><![endif]--><![if !vml]><img border=0 width=383 height=407
    4234 src="RMCProfile-I_files/image053.gif" v:shapes="Picture_x0020_31"><![endif]></span><span
     4234src="RMCProfile-I_files/image093.gif" v:shapes="Picture_x0020_31"><![endif]></span><span
    42354235style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    42364236
     
    42394239the second frame.<o:p></o:p></span></p>
    42404240
    4241 <h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 8. View the
    4242 big box structural model for SF<sub>6</sub><o:p></o:p></span></h3>
     4241<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 8. View the big
     4242box structural model for SF<sub>6</sub><o:p></o:p></span></h3>
    42434243
    42444244<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Next,
     
    42904290 <v:imagedata src="RMCProfile-I_files/image054.png" o:title=""/>
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    4292 src="RMCProfile-I_files/image055.gif" v:shapes="Picture_x0020_32"><![endif]></span><span
     4292src="RMCProfile-I_files/image094.gif" v:shapes="Picture_x0020_32"><![endif]></span><span
    42934293style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    42944294
     
    43184318 <v:imagedata src="RMCProfile-I_files/image056.png" o:title=""/>
    43194319</v:shape><![endif]--><![if !vml]><img border=0 width=385 height=408
    4320 src="RMCProfile-I_files/image057.gif" v:shapes="Picture_x0020_33"><![endif]></span><span
     4320src="RMCProfile-I_files/image095.gif" v:shapes="Picture_x0020_33"><![endif]></span><span
    43214321style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    43224322
     
    43404340mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    43414341mso-bidi-theme-font:minor-latin'>Compute/Transform</span></b><span
    4342 style='mso-fareast-font-family:"Times New Roman"'>. A popup dialog will appear<span
    4343 style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_34"
    4344  o:spid="_x0000_i1029" type="#_x0000_t75" style='width:282pt;height:322.5pt;
    4345  visibility:visible;mso-wrap-style:square'>
     4342style='mso-fareast-font-family:"Times New Roman"'>. A popup dialog will appear<o:p></o:p></span></p>
     4343
     4344<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     4345mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_34" o:spid="_x0000_i1029"
     4346 type="#_x0000_t75" style='width:282pt;height:322.5pt;visibility:visible;
     4347 mso-wrap-style:square'>
    43464348 <v:imagedata src="RMCProfile-I_files/image058.png" o:title=""/>
    43474349</v:shape><![endif]--><![if !vml]><img border=0 width=376 height=430
    4348 src="RMCProfile-I_files/image059.gif" v:shapes="Picture_x0020_34"><![endif]></span><o:p></o:p></span></p>
     4350src="RMCProfile-I_files/image096.gif" v:shapes="Picture_x0020_34"><![endif]></span><span
     4351style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    43494352
    43504353<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
     
    43674370 <v:imagedata src="RMCProfile-I_files/image060.png" o:title=""/>
    43684371</v:shape><![endif]--><![if !vml]><img border=0 width=376 height=430
    4369 src="RMCProfile-I_files/image061.gif" v:shapes="Picture_x0020_35"><![endif]></span><span
     4372src="RMCProfile-I_files/image097.gif" v:shapes="Picture_x0020_35"><![endif]></span><span
    43704373style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    43714374
     
    43894392 <v:imagedata src="RMCProfile-I_files/image062.png" o:title=""/>
    43904393</v:shape><![endif]--><![if !vml]><img border=0 width=382 height=405
    4391 src="RMCProfile-I_files/image063.gif" v:shapes="Picture_x0020_36"><![endif]></span><span
     4394src="RMCProfile-I_files/image098.gif" v:shapes="Picture_x0020_36"><![endif]></span><span
    43924395style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    43934396
     
    44134416 <v:imagedata src="RMCProfile-I_files/image064.png" o:title=""/>
    44144417</v:shape><![endif]--><![if !vml]><img border=0 width=382 height=405
    4415 src="RMCProfile-I_files/image065.gif" v:shapes="Picture_x0020_37"><![endif]></span><span
     4418src="RMCProfile-I_files/image099.gif" v:shapes="Picture_x0020_37"><![endif]></span><span
    44164419style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    44174420
     
    44264429 <v:imagedata src="RMCProfile-I_files/image066.png" o:title=""/>
    44274430</v:shape><![endif]--><![if !vml]><img border=0 width=384 height=407
    4428 src="RMCProfile-I_files/image067.gif" v:shapes="Picture_x0020_38"><![endif]></span><span
     4431src="RMCProfile-I_files/image100.gif" v:shapes="Picture_x0020_38"><![endif]></span><span
    44294432style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    44304433
  • Tutorials/RMCProfile-I/RMCProfile-I_files/filelist.xml

    r4277 r4279  
    44 <o:File HRef="colorschememapping.xml"/>
    55 <o:File HRef="image001.png"/>
    6  <o:File HRef="image002.gif"/>
     6 <o:File HRef="image068.gif"/>
    77 <o:File HRef="image003.png"/>
    8  <o:File HRef="image004.gif"/>
     8 <o:File HRef="image069.gif"/>
    99 <o:File HRef="image005.png"/>
    10  <o:File HRef="image006.gif"/>
     10 <o:File HRef="image070.gif"/>
    1111 <o:File HRef="image007.png"/>
    12  <o:File HRef="image008.gif"/>
     12 <o:File HRef="image071.gif"/>
    1313 <o:File HRef="image009.png"/>
    14  <o:File HRef="image010.gif"/>
     14 <o:File HRef="image072.gif"/>
    1515 <o:File HRef="image011.png"/>
    16  <o:File HRef="image012.gif"/>
     16 <o:File HRef="image073.gif"/>
    1717 <o:File HRef="image013.png"/>
    18  <o:File HRef="image014.gif"/>
     18 <o:File HRef="image074.gif"/>
    1919 <o:File HRef="image015.png"/>
    20  <o:File HRef="image016.gif"/>
     20 <o:File HRef="image075.gif"/>
    2121 <o:File HRef="image017.png"/>
    22  <o:File HRef="image018.gif"/>
     22 <o:File HRef="image076.gif"/>
    2323 <o:File HRef="image019.png"/>
    24  <o:File HRef="image020.gif"/>
     24 <o:File HRef="image077.gif"/>
    2525 <o:File HRef="image021.png"/>
    26  <o:File HRef="image022.gif"/>
     26 <o:File HRef="image078.gif"/>
    2727 <o:File HRef="image023.png"/>
    28  <o:File HRef="image024.gif"/>
     28 <o:File HRef="image079.gif"/>
    2929 <o:File HRef="image025.png"/>
    30  <o:File HRef="image026.gif"/>
     30 <o:File HRef="image080.gif"/>
    3131 <o:File HRef="image027.png"/>
    32  <o:File HRef="image028.gif"/>
     32 <o:File HRef="image081.gif"/>
    3333 <o:File HRef="image029.png"/>
    34  <o:File HRef="image030.gif"/>
     34 <o:File HRef="image082.gif"/>
    3535 <o:File HRef="image031.png"/>
    36  <o:File HRef="image032.gif"/>
     36 <o:File HRef="image083.gif"/>
    3737 <o:File HRef="image033.png"/>
    38  <o:File HRef="image034.gif"/>
     38 <o:File HRef="image084.gif"/>
    3939 <o:File HRef="image035.png"/>
    40  <o:File HRef="image036.gif"/>
     40 <o:File HRef="image085.gif"/>
    4141 <o:File HRef="image037.png"/>
    42  <o:File HRef="image038.gif"/>
     42 <o:File HRef="image086.gif"/>
    4343 <o:File HRef="image039.png"/>
    44  <o:File HRef="image040.gif"/>
     44 <o:File HRef="image087.gif"/>
    4545 <o:File HRef="image041.png"/>
    46  <o:File HRef="image042.gif"/>
     46 <o:File HRef="image088.gif"/>
    4747 <o:File HRef="image043.png"/>
    48  <o:File HRef="image044.gif"/>
     48 <o:File HRef="image089.gif"/>
    4949 <o:File HRef="image045.png"/>
    50  <o:File HRef="image046.gif"/>
     50 <o:File HRef="image090.gif"/>
    5151 <o:File HRef="image047.png"/>
    5252 <o:File HRef="image048.png"/>
    53  <o:File HRef="image049.gif"/>
     53 <o:File HRef="image091.gif"/>
    5454 <o:File HRef="image050.png"/>
    55  <o:File HRef="image051.gif"/>
     55 <o:File HRef="image092.gif"/>
    5656 <o:File HRef="image052.png"/>
    57  <o:File HRef="image053.gif"/>
     57 <o:File HRef="image093.gif"/>
    5858 <o:File HRef="image054.png"/>
    59  <o:File HRef="image055.gif"/>
     59 <o:File HRef="image094.gif"/>
    6060 <o:File HRef="image056.png"/>
    61  <o:File HRef="image057.gif"/>
     61 <o:File HRef="image095.gif"/>
    6262 <o:File HRef="image058.png"/>
    63  <o:File HRef="image059.gif"/>
     63 <o:File HRef="image096.gif"/>
    6464 <o:File HRef="image060.png"/>
    65  <o:File HRef="image061.gif"/>
     65 <o:File HRef="image097.gif"/>
    6666 <o:File HRef="image062.png"/>
    67  <o:File HRef="image063.gif"/>
     67 <o:File HRef="image098.gif"/>
    6868 <o:File HRef="image064.png"/>
    69  <o:File HRef="image065.gif"/>
     69 <o:File HRef="image099.gif"/>
    7070 <o:File HRef="image066.png"/>
    71  <o:File HRef="image067.gif"/>
     71 <o:File HRef="image100.gif"/>
    7272 <o:File HRef="filelist.xml"/>
    7373</xml>
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