vasp.xml-e 337 KB
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<?xml version="1.0" encoding="ISO-8859-1"?>
<modeling>
 <generator>
  <i name="program" type="string">vasp </i>
  <i name="version" type="string">5.2.2  </i>
  <i name="subversion" type="string">15Apr09 gamma-only parallel </i>
  <i name="platform" type="string">LinuxPgi </i>
  <i name="date" type="string">2010 02 16 </i>
  <i name="time" type="string">15:05:56 </i>
 </generator>
 <incar>
  <i type="string" name="SYSTEM"> TiO2</i>
  <i type="string" name="PREC">normal</i>
  <i type="int" name="IBRION">     2</i>
  <i type="int" name="NSW">     1</i>
  <i type="int" name="ISIF">     3</i>
  <i name="POTIM">      0.10000000</i>
  <i type="int" name="ISMEAR">     0</i>
  <i type="logical" name="LPEAD"> F  </i>
  <i type="logical" name="LCALCPOL"> F  </i>
  <i type="logical" name="LCALCEPS"> F  </i>
  <v name="EFIELD_PEAD">      0.00000000      0.00000000      0.00000000</v>
  <i type="string" name="GGA"> PE</i>
  <i type="logical" name="LEFG"> F  </i>
 </incar>
 <kpoints>
  <generation param="Gamma">
   <v type="int" name="divisions">       1        1        1 </v>
   <v name="usershift">      0.00000000       0.00000000       0.00000000 </v>
   <v name="genvec1">      1.00000000       0.00000000       0.00000000 </v>
   <v name="genvec2">      0.00000000       1.00000000       0.00000000 </v>
   <v name="genvec3">      0.00000000       0.00000000       1.00000000 </v>
   <v name="shift">      0.00000000       0.00000000       0.00000000 </v>
  </generation>
  <varray name="kpointlist" >
   <v>       0.00000000       0.00000000       0.00000000 </v>
  </varray>
  <varray name="weights" >
   <v>       1.00000000 </v>
  </varray>
 </kpoints>
 <parameters>
  <separator name="general" >
   <i type="string" name="SYSTEM">TiO2</i>
   <i type="logical" name="LCOMPAT"> F  </i>
  </separator>
  <separator name="electronic" >
   <i type="string" name="PREC">normal</i>
   <i name="ENMAX">    400.00000000</i>
   <i name="ENAUG">    605.39200000</i>
   <i name="EDIFF">      0.00010000</i>
   <i type="int" name="IALGO">    38</i>
   <i type="int" name="IWAVPR">    11</i>
   <i type="int" name="NBANDS">  2432</i>
   <i name="NELECT">   4000.00000000</i>
   <separator name="electronic smearing" >
    <i type="int" name="ISMEAR">     0</i>
    <i name="SIGMA">      0.20000000</i>
   </separator>
   <separator name="electronic projectors" >
    <i type="logical" name="LREAL"> F  </i>
    <v name="ROPT">      0.00000000      0.00000000</v>
    <i type="int" name="LMAXPAW">  -100</i>
    <i type="int" name="LMAXMIX">     2</i>
   </separator>
   <separator name="electronic startup" >
    <i type="int" name="ISTART">     1</i>
    <i type="int" name="ICHARG">     0</i>
    <i type="int" name="INIWAV">     1</i>
   </separator>
   <separator name="electronic spin" >
    <i type="int" name="ISPIN">     1</i>
    <i type="logical" name="LNONCOLLINEAR"> F  </i>
    <v name="MAGMOM">      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
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      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000</v>
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   </separator>
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  <separator name="ionic" >
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  <separator name="dos" >
   <i type="logical" name="LORBIT"> F  </i>
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   <i name="EMIN">     10.00000000</i>
   <i name="EMAX">    -10.00000000</i>
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  </separator>
  <separator name="writing" >
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   <i type="logical" name="LPARD"> F  </i>
   <i type="logical" name="LVTOT"> F  </i>
   <i type="logical" name="LELF"> F  </i>
   <i type="logical" name="LOPTICS"> F  </i>
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   <i type="logical" name="LPLANE"> T  </i>
   <i type="logical" name="LSCALAPACK"> F  </i>
   <i type="logical" name="LSCAAWARE"> F  </i>
   <i type="logical" name="LSCALU"> F  </i>
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  </separator>
  <separator name="miscellaneous" >
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   <i type="logical" name="LMUSIC"> F  </i>
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  <i type="logical" name="LREAL_COMPAT"> F  </i>
  <i type="logical" name="GGA_COMPAT"> T  </i>
  <i type="logical" name="LBERRY"> F  </i>
  <i type="int" name="ICORELEVEL">     0</i>
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   <i type="string" name="GGA">PE</i>
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   <i type="logical" name="LTHOMAS"> F  </i>
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   <i name="ENCUT4O">     -1.00000000</i>
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   <i type="logical" name="SHIFTRED"> F  </i>
   <i type="logical" name="ODDONLY"> F  </i>
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  </separator>
 </parameters>
 <atominfo>
  <atoms>     750 </atoms>
  <types>       2 </types>
  <array name="atoms" >
   <dimension dim="1">ion</dimension>
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    <rc><c>Ti</c><c>   1</c></rc>
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    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
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    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
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    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
    <rc><c>Ti</c><c>   1</c></rc>
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    <rc><c>Ti</c><c>   1</c></rc>
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    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
   </set>
  </array>
  <array name="atomtypes" >
   <dimension dim="1">type</dimension>
   <field type="int">atomspertype</field>
   <field type="string">element</field>
   <field>mass</field>
   <field>valence</field>
   <field type="string">pseudopotential</field>
   <set>
    <rc><c> 250</c><c>Ti</c><c>     47.88000000</c><c>      4.00000000</c><c> PAW_PBE Ti 08Apr2002                   </c></rc>
    <rc><c> 500</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c> PAW_PBE O 08Apr2002                    </c></rc>
   </set>
  </array>
 </atominfo>
 <structure name="initialpos" >
  <crystal>
   <varray name="basis" >
    <v>      23.03530128       0.00000000       0.00000000 </v>
    <v>       0.00000000      23.03530128       0.00000000 </v>
    <v>       0.00000000       0.00000000      14.78938198 </v>
   </varray>
   <i name="volume">   7847.61736668 </i>
   <varray name="rec_basis" >
    <v>       0.04341163       0.00000000       0.00000000 </v>
    <v>       0.00000000       0.04341163       0.00000000 </v>
    <v>       0.00000000       0.00000000       0.06761608 </v>
   </varray>
  </crystal>
  <varray name="positions" >
   <v>       0.00000000       0.00000000       0.00000000 </v>
   <v>       0.00000000       0.00000000       0.20000000 </v>
   <v>       0.00000000       0.00000000       0.40000000 </v>
   <v>       0.00000000       0.00000000       0.60000000 </v>
   <v>       0.00000000       0.00000000       0.80000000 </v>
   <v>       0.00000000       0.20000000       0.00000000 </v>
   <v>       0.00000000       0.20000000       0.20000000 </v>
   <v>       0.00000000       0.20000000       0.40000000 </v>
   <v>       0.00000000       0.20000000       0.60000000 </v>
   <v>       0.00000000       0.20000000       0.80000000 </v>
   <v>       0.00000000       0.40000000       0.00000000 </v>
   <v>       0.00000000       0.40000000       0.20000000 </v>
   <v>       0.00000000       0.40000000       0.40000000 </v>
   <v>       0.00000000       0.40000000       0.60000000 </v>
   <v>       0.00000000       0.40000000       0.80000000 </v>
   <v>       0.00000000       0.60000000       0.00000000 </v>
   <v>       0.00000000       0.60000000       0.20000000 </v>
   <v>       0.00000000       0.60000000       0.40000000 </v>
   <v>       0.00000000       0.60000000       0.60000000 </v>
   <v>       0.00000000       0.60000000       0.80000000 </v>
   <v>       0.00000000       0.80000000       0.00000000 </v>
   <v>       0.00000000       0.80000000       0.20000000 </v>
   <v>       0.00000000       0.80000000       0.40000000 </v>
   <v>       0.00000000       0.80000000       0.60000000 </v>
   <v>       0.00000000       0.80000000       0.80000000 </v>
   <v>       0.20000000       0.00000000       0.00000000 </v>
   <v>       0.20000000       0.00000000       0.20000000 </v>
   <v>       0.20000000       0.00000000       0.40000000 </v>
   <v>       0.20000000       0.00000000       0.60000000 </v>
   <v>       0.20000000       0.00000000       0.80000000 </v>
   <v>       0.20000000       0.20000000       0.00000000 </v>
   <v>       0.20000000       0.20000000       0.20000000 </v>
   <v>       0.20000000       0.20000000       0.40000000 </v>
   <v>       0.20000000       0.20000000       0.60000000 </v>
   <v>       0.20000000       0.20000000       0.80000000 </v>
   <v>       0.20000000       0.40000000       0.00000000 </v>
   <v>       0.20000000       0.40000000       0.20000000 </v>
   <v>       0.20000000       0.40000000       0.40000000 </v>
   <v>       0.20000000       0.40000000       0.60000000 </v>
   <v>       0.20000000       0.40000000       0.80000000 </v>
   <v>       0.20000000       0.60000000       0.00000000 </v>
   <v>       0.20000000       0.60000000       0.20000000 </v>
   <v>       0.20000000       0.60000000       0.40000000 </v>
   <v>       0.20000000       0.60000000       0.60000000 </v>
   <v>       0.20000000       0.60000000       0.80000000 </v>
   <v>       0.20000000       0.80000000       0.00000000 </v>
   <v>       0.20000000       0.80000000       0.20000000 </v>
   <v>       0.20000000       0.80000000       0.40000000 </v>
   <v>       0.20000000       0.80000000       0.60000000 </v>
   <v>       0.20000000       0.80000000       0.80000000 </v>
   <v>       0.40000000       0.00000000       0.00000000 </v>
   <v>       0.40000000       0.00000000       0.20000000 </v>
   <v>       0.40000000       0.00000000       0.40000000 </v>
   <v>       0.40000000       0.00000000       0.60000000 </v>
   <v>       0.40000000       0.00000000       0.80000000 </v>
   <v>       0.40000000       0.20000000       0.00000000 </v>
   <v>       0.40000000       0.20000000       0.20000000 </v>
   <v>       0.40000000       0.20000000       0.40000000 </v>
   <v>       0.40000000       0.20000000       0.60000000 </v>
   <v>       0.40000000       0.20000000       0.80000000 </v>
   <v>       0.40000000       0.40000000       0.00000000 </v>
   <v>       0.40000000       0.40000000       0.20000000 </v>
   <v>       0.40000000       0.40000000       0.40000000 </v>
   <v>       0.40000000       0.40000000       0.60000000 </v>
   <v>       0.40000000       0.40000000       0.80000000 </v>
   <v>       0.40000000       0.60000000       0.00000000 </v>
   <v>       0.40000000       0.60000000       0.20000000 </v>
   <v>       0.40000000       0.60000000       0.40000000 </v>
   <v>       0.40000000       0.60000000       0.60000000 </v>
   <v>       0.40000000       0.60000000       0.80000000 </v>
   <v>       0.40000000       0.80000000       0.00000000 </v>
   <v>       0.40000000       0.80000000       0.20000000 </v>
   <v>       0.40000000       0.80000000       0.40000000 </v>
   <v>       0.40000000       0.80000000       0.60000000 </v>
   <v>       0.40000000       0.80000000       0.80000000 </v>
   <v>       0.60000000       0.00000000       0.00000000 </v>
   <v>       0.60000000       0.00000000       0.20000000 </v>
   <v>       0.60000000       0.00000000       0.40000000 </v>
   <v>       0.60000000       0.00000000       0.60000000 </v>
   <v>       0.60000000       0.00000000       0.80000000 </v>
   <v>       0.60000000       0.20000000       0.00000000 </v>
   <v>       0.60000000       0.20000000       0.20000000 </v>
   <v>       0.60000000       0.20000000       0.40000000 </v>
   <v>       0.60000000       0.20000000       0.60000000 </v>
   <v>       0.60000000       0.20000000       0.80000000 </v>
   <v>       0.60000000       0.40000000       0.00000000 </v>
   <v>       0.60000000       0.40000000       0.20000000 </v>
   <v>       0.60000000       0.40000000       0.40000000 </v>
   <v>       0.60000000       0.40000000       0.60000000 </v>
   <v>       0.60000000       0.40000000       0.80000000 </v>
   <v>       0.60000000       0.60000000       0.00000000 </v>
   <v>       0.60000000       0.60000000       0.20000000 </v>
   <v>       0.60000000       0.60000000       0.40000000 </v>
   <v>       0.60000000       0.60000000       0.60000000 </v>
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 </structure>
 <calculation>
  <scstep>
   <time name="dav">  140.24  140.37</time>
   <time name="total">  146.23  146.51</time>
   <energy>
    <i name="alphaZ">  17128.29215790 </i>
    <i name="ewald">-197085.33764092 </i>
    <i name="hartreedc"> -62573.99906026 </i>
    <i name="XCdc">   5362.09995635 </i>
    <i name="pawpsdc"> 187115.03114622 </i>
    <i name="pawaedc">-178058.00841176 </i>
    <i name="eentropy">     -0.00000001 </i>
    <i name="bandstr"> -18326.40665739 </i>
    <i name="atom"> 239829.68981906 </i>
    <i name="e_fr_energy">  -6608.63869081 </i>
    <i name="e_wo_entrp">  -6608.63869080 </i>
    <i name="e_0_energy">  -6608.63869081 </i>
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  </scstep>
  <scstep>
   <time name="dav">  144.19  144.31</time>
   <time name="total">  152.17  152.45</time>
   <energy>
    <i name="e_fr_energy">  -6608.63867336 </i>
    <i name="e_wo_entrp">  -6608.63867335 </i>
    <i name="e_0_energy">  -6608.63867335 </i>
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  </scstep>
  <scstep>
   <time name="dav">  110.90  111.01</time>
   <time name="total">  116.66  116.92</time>
   <energy>
    <i name="e_fr_energy">  -6608.63856214 </i>
    <i name="e_wo_entrp">  -6608.63856214 </i>
    <i name="e_0_energy">  -6608.63856214 </i>
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  </scstep>
  <scstep>
   <time name="dav">   81.33   81.40</time>
   <time name="total">   81.68   81.91</time>
   <energy>
    <i name="alphaZ">  17128.29215790 </i>
    <i name="ewald">-197085.33764092 </i>
    <i name="hartreedc"> -62572.21100067 </i>
    <i name="XCdc">   5361.93618131 </i>
    <i name="pawpsdc"> 187112.64426084 </i>
    <i name="pawaedc">-178055.64887351 </i>
    <i name="eentropy">     -0.00000001 </i>
    <i name="bandstr"> -18328.00346674 </i>
    <i name="atom"> 239829.68981906 </i>
    <i name="e_fr_energy">  -6608.63856276 </i>
    <i name="e_wo_entrp">  -6608.63856275 </i>
    <i name="e_0_energy">  -6608.63856276 </i>
   </energy>
  </scstep>
  <structure>
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     <v>       0.00000000      23.03530128       0.00000000 </v>
     <v>       0.00000000       0.00000000      14.78938198 </v>
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    <i name="volume">   7847.61736668 </i>
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     <v>       0.00000000       0.04341163       0.00000000 </v>
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  <varray name="stress" >
   <v>       2.46165008       0.00000000       0.00000000 </v>
   <v>       0.00000000       2.46165008       0.00000000 </v>
   <v>       0.00000000       0.00000000       0.08826182 </v>
  </varray>
  <energy>
   <i name="e_fr_energy">  -6608.63856276 </i>
   <i name="e_wo_entrp">  -6608.63856276 </i>
   <i name="e_0_energy">     -0.00000001 </i>
  </energy>
  <time name="totalsc">  855.03  857.65</time>
  <eigenvalues>
   <array>
    <dimension dim="1">band</dimension>
    <dimension dim="2">kpoint</dimension>
    <dimension dim="3">spin</dimension>
    <field>eigene</field>
    <field>occ</field>
    <set>
     <set comment="spin 1">
      <set comment="kpoint 1">
       <r>  -16.3702    1.0000 </r>
       <r>  -16.2428    1.0000 </r>
       <r>  -16.2428    1.0000 </r>
       <r>  -16.2428    1.0000 </r>
       <r>  -16.2428    1.0000 </r>
       <r>  -16.1381    1.0000 </r>
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       <r>  -16.1381    1.0000 </r>
       <r>  -16.0328    1.0000 </r>
       <r>  -16.0327    1.0000 </r>
       <r>  -15.9266    1.0000 </r>
       <r>  -15.9266    1.0000 </r>
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  <separator name="orbital magnetization" >
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  <dos>
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       <r>  -4.1449   1.0343 ******** </r>
       <r>  -4.0607   3.3680 ******** </r>
       <r>  -3.9765   9.2269 ******** </r>
       <r>  -3.8923  21.9425 ******** </r>
       <r>  -3.8082  44.5068 ******** </r>
       <r>  -3.7240  74.9069 ******** </r>
       <r>  -3.6398 105.1869 ******** </r>
       <r>  -3.5556 129.4256 ******** </r>
       <r>  -3.4715 151.7351 ******** </r>
       <r>  -3.3873 186.2313 ******** </r>
       <r>  -3.3031 249.8103 ******** </r>
       <r>  -3.2190 350.1822 ******** </r>
       <r>  -3.1348 474.8470 ******** </r>
       <r>  -3.0506 589.0421 ******** </r>
       <r>  -2.9664 657.3156 ******** </r>
       <r>  -2.8823 682.4404 ******** </r>
       <r>  -2.7981 713.5564 ******** </r>
       <r>  -2.7139 796.3985 ******** </r>
       <r>  -2.6297 910.4068 ******** </r>
       <r>  -2.5456 979.0292 ******** </r>
       <r>  -2.4614 954.8007 ******** </r>
       <r>  -2.3772 858.0292 ******** </r>
       <r>  -2.2930 731.8135 ******** </r>
       <r>  -2.2089 612.1123 ******** </r>
       <r>  -2.1247 540.5635 ******** </r>
       <r>  -2.0405 548.1527 ******** </r>
       <r>  -1.9563 603.3282 ******** </r>
       <r>  -1.8722 621.0317 ******** </r>
       <r>  -1.7880 555.6944 ******** </r>
       <r>  -1.7038 450.1259 ******** </r>
       <r>  -1.6197 377.7446 ******** </r>
       <r>  -1.5355 374.8625 ******** </r>
       <r>  -1.4513 428.7229 ******** </r>
       <r>  -1.3671 499.0179 ******** </r>
       <r>  -1.2830 549.2197 ******** </r>
       <r>  -1.1988 565.9890 ******** </r>
       <r>  -1.1146 553.6464 ******** </r>
       <r>  -1.0304 531.0707 ******** </r>
       <r>  -0.9463 538.5261 ******** </r>
       <r>  -0.8621 611.0289 ******** </r>
       <r>  -0.7779 731.5840 ******** </r>
       <r>  -0.6937 838.7920 ******** </r>
       <r>  -0.6096 879.5455 ******** </r>
       <r>  -0.5254 834.4131 ******** </r>
       <r>  -0.4412 718.5412 ******** </r>
       <r>  -0.3571 587.2283 ******** </r>
       <r>  -0.2729 512.7747 ******** </r>
       <r>  -0.1887 523.3696 ******** </r>
       <r>  -0.1045 577.1636 ******** </r>
       <r>  -0.0204 615.5547 ******** </r>
       <r>   0.0638 631.3687 ******** </r>
       <r>   0.1480 659.1530 ******** </r>
       <r>   0.2322 702.8394 ******** </r>
       <r>   0.3163 721.5347 ******** </r>
       <r>   0.4005 697.4862 ******** </r>
       <r>   0.4847 666.8709 ******** </r>
       <r>   0.5689 667.7530 ******** </r>
       <r>   0.6530 687.4116 ******** </r>
       <r>   0.7372 681.0564 ******** </r>
       <r>   0.8214 639.4732 ******** </r>
       <r>   0.9056 599.9298 ******** </r>
       <r>   0.9897 575.1741 ******** </r>
       <r>   1.0739 528.4231 ******** </r>
       <r>   1.1581 437.8464 ******** </r>
       <r>   1.2422 331.2234 ******** </r>
       <r>   1.3264 245.3587 ******** </r>
       <r>   1.4106 189.7259 ******** </r>
       <r>   1.4948 153.7527 ******** </r>
       <r>   1.5789 125.2195 ******** </r>
       <r>   1.6631  97.1767 ******** </r>
       <r>   1.7473  68.4079 ******** </r>
       <r>   1.8315  42.0217 ******** </r>
       <r>   1.9156  21.9357 ******** </r>
       <r>   1.9998   9.5468 ******** </r>
       <r>   2.0840   3.3941 ******** </r>
       <r>   2.1682   0.9595 ******** </r>
       <r>   2.2523   0.2091 ******** </r>
       <r>   2.3365   0.0342 ******** </r>
       <r>   2.4207   0.0041 ******** </r>
       <r>   2.5049   0.0004 ******** </r>
       <r>   2.5890   0.0000 ******** </r>
       <r>   2.6732   0.0000 ******** </r>
       <r>   2.7574   0.0000 ******** </r>
       <r>   2.8415   0.0001 ******** </r>
       <r>   2.9257   0.0013 ******** </r>
       <r>   3.0099   0.0161 ******** </r>
       <r>   3.0941   0.1434 ******** </r>
       <r>   3.1782   0.9343 ******** </r>
       <r>   3.2624   4.4917 ******** </r>
       <r>   3.3466  16.2030 ******** </r>
       <r>   3.4308  44.9263 ******** </r>
       <r>   3.5149  98.7319 ******** </r>
       <r>   3.5991 177.7338 ******** </r>
       <r>   3.6833 270.1559 ******** </r>
       <r>   3.7675 357.8904 ******** </r>
       <r>   3.8516 433.3320 ******** </r>
       <r>   3.9358 512.1206 ******** </r>
       <r>   4.0200 616.7997 ******** </r>
       <r>   4.1041 740.9983 ******** </r>
       <r>   4.1883 844.2133 ******** </r>
       <r>   4.2725 892.3448 ******** </r>
       <r>   4.3567 887.3805 ******** </r>
       <r>   4.4408 853.9600 ******** </r>
       <r>   4.5250 812.1438 ******** </r>
       <r>   4.6092 757.7216 ******** </r>
       <r>   4.6934 667.4505 ******** </r>
       <r>   4.7775 531.1715 ******** </r>
       <r>   4.8617 369.1482 ******** </r>
       <r>   4.9459 217.0839 ******** </r>
       <r>   5.0301 104.1185 ******** </r>
       <r>   5.1142  39.2182 ******** </r>
       <r>   5.1984  11.2449 ******** </r>
       <r>   5.2826   2.4012 ******** </r>
       <r>   5.3668   0.3765 ******** </r>
       <r>   5.4509   0.0430 ******** </r>
       <r>   5.5351   0.0035 ******** </r>
       <r>   5.6193   0.0002 ******** </r>
       <r>   5.7034   0.0000 ******** </r>
       <r>   5.7876   0.0000 ******** </r>
       <r>   5.8718   0.0000 ******** </r>
       <r>   5.9560   0.0000 ******** </r>
       <r>   6.0401   0.0000 ******** </r>
       <r>   6.1243   0.0000 ******** </r>
       <r>   6.2085   0.0000 ******** </r>
       <r>   6.2927   0.0000 ******** </r>
       <r>   6.3768   0.0000 ******** </r>
       <r>   6.4610   0.0000 ******** </r>
       <r>   6.5452   0.0000 ******** </r>
       <r>   6.6294   0.0000 ******** </r>
       <r>   6.7135   0.0000 ******** </r>
       <r>   6.7977   0.0000 ******** </r>
       <r>   6.8819   0.0000 ******** </r>
      </set>
     </set>
    </array>
   </total>
  </dos>
 </calculation>
 <structure name="finalpos" >
  <crystal>
   <varray name="basis" >
    <v>      23.03530128       0.00000000       0.00000000 </v>
    <v>       0.00000000      23.03530128       0.00000000 </v>
    <v>       0.00000000       0.00000000      14.78938198 </v>
   </varray>
   <i name="volume">   7847.61736668 </i>
   <varray name="rec_basis" >
    <v>       0.04341163       0.00000000       0.00000000 </v>
    <v>       0.00000000       0.04341163       0.00000000 </v>
    <v>       0.00000000       0.00000000       0.06761608 </v>
   </varray>
  </crystal>
  <varray name="positions" >
   <v>       0.00000000       0.00000000       0.00000000 </v>
   <v>       0.00000000       0.00000000       0.20000000 </v>
   <v>       0.00000000       0.00000000       0.40000000 </v>
   <v>       0.00000000       0.00000000       0.60000000 </v>
   <v>       0.00000000       0.00000000       0.80000000 </v>
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   <v>       0.80000000       0.00000000       0.60000000 </v>
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   <v>       0.80000000       0.20000000       0.40000000 </v>
   <v>       0.80000000       0.20000000       0.60000000 </v>
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   <v>       0.80000000       0.40000000       0.00000000 </v>
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   <v>       0.80000000       0.40000000       0.40000000 </v>
   <v>       0.80000000       0.40000000       0.60000000 </v>
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   <v>       0.80000000       0.60000000       0.00000000 </v>
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   <v>       0.80000000       0.60000000       0.40000000 </v>
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   <v>       0.80000000       0.80000000       0.40000000 </v>
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   <v>       0.90000000       0.90000000       0.50000000 </v>
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   <v>       0.90000000       0.70000000       0.30000000 </v>
   <v>       0.90000000       0.70000000       0.50000000 </v>
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   <v>       0.10000000       0.90000000       0.30000000 </v>
   <v>       0.10000000       0.90000000       0.50000000 </v>
   <v>       0.10000000       0.90000000       0.70000000 </v>
   <v>       0.10000000       0.10000000       0.90000000 </v>
   <v>       0.10000000       0.10000000       0.10000000 </v>
   <v>       0.10000000       0.10000000       0.30000000 </v>
   <v>       0.10000000       0.10000000       0.50000000 </v>
   <v>       0.10000000       0.10000000       0.70000000 </v>
   <v>       0.10000000       0.30000000       0.90000000 </v>
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   <v>       0.10000000       0.30000000       0.30000000 </v>
   <v>       0.10000000       0.30000000       0.50000000 </v>
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   <v>       0.10000000       0.50000000       0.90000000 </v>
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   <v>       0.10000000       0.50000000       0.50000000 </v>
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   <v>       0.10000000       0.70000000       0.90000000 </v>
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   <v>       0.10000000       0.70000000       0.50000000 </v>
   <v>       0.10000000       0.70000000       0.70000000 </v>
   <v>       0.30000000       0.90000000       0.90000000 </v>
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   <v>       0.30000000       0.30000000       0.90000000 </v>
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   <v>       0.30000000       0.50000000       0.90000000 </v>
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   <v>       0.30000000       0.50000000       0.30000000 </v>
   <v>       0.30000000       0.50000000       0.50000000 </v>
   <v>       0.30000000       0.50000000       0.70000000 </v>
   <v>       0.30000000       0.70000000       0.90000000 </v>
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   <v>       0.30000000       0.70000000       0.30000000 </v>
   <v>       0.30000000       0.70000000       0.50000000 </v>
   <v>       0.30000000       0.70000000       0.70000000 </v>
   <v>       0.50000000       0.90000000       0.90000000 </v>
   <v>       0.50000000       0.90000000       0.10000000 </v>
   <v>       0.50000000       0.90000000       0.30000000 </v>
   <v>       0.50000000       0.90000000       0.50000000 </v>
   <v>       0.50000000       0.90000000       0.70000000 </v>
   <v>       0.50000000       0.10000000       0.90000000 </v>
   <v>       0.50000000       0.10000000       0.10000000 </v>
   <v>       0.50000000       0.10000000       0.30000000 </v>
   <v>       0.50000000       0.10000000       0.50000000 </v>
   <v>       0.50000000       0.10000000       0.70000000 </v>
   <v>       0.50000000       0.30000000       0.90000000 </v>
   <v>       0.50000000       0.30000000       0.10000000 </v>
   <v>       0.50000000       0.30000000       0.30000000 </v>
   <v>       0.50000000       0.30000000       0.50000000 </v>
   <v>       0.50000000       0.30000000       0.70000000 </v>
   <v>       0.50000000       0.50000000       0.90000000 </v>
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 </structure>
</modeling>