<?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" >
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      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      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</v>
    <i name="NUPDOWN">     -1.00000000</i>
    <i type="logical" name="LSORBIT"> F  </i>
    <v name="SAXIS">      0.00000000      0.00000000      1.00000000</v>
    <i type="logical" name="LSPIRAL"> F  </i>
    <v name="QSPIRAL">      0.00000000      0.00000000      0.00000000</v>
    <i type="logical" name="LZEROZ"> F  </i>
   </separator>
   <separator name="electronic exchange-correlation" >
    <i type="logical" name="LASPH"> F  </i>
    <i type="logical" name="LMETAGGA"> F  </i>
   </separator>
   <separator name="electronic convergence" >
    <i type="int" name="NELM">    60</i>
    <i type="int" name="NELMDL">     0</i>
    <i type="int" name="NELMIN">     2</i>
    <i name="ENINI">    400.00000000</i>
    <separator name="electronic convergence detail" >
     <i type="logical" name="LDIAG"> T  </i>
     <i name="WEIMIN">      0.00100000</i>
     <i name="EBREAK">      0.00000001</i>
     <i name="DEPER">      0.30000000</i>
     <i type="int" name="NRMM">     4</i>
     <i name="TIME">      0.40000000</i>
    </separator>
   </separator>
   <separator name="electronic mixer" >
    <i name="AMIX">      0.40000000</i>
    <i name="BMIX">      1.00000000</i>
    <i name="AMIN">      0.10000000</i>
    <i name="AMIX_MAG">      1.60000000</i>
    <i name="BMIX_MAG">      1.00000000</i>
    <separator name="electronic mixer details" >
     <i type="int" name="IMIX">     4</i>
     <i type="int" name="MAXMIX">   -45</i>
     <i name="WC">    100.00000000</i>
     <i type="int" name="INIMIX">     1</i>
     <i type="int" name="MIXPRE">     1</i>
     <i type="int" name="MREMOVE">     5</i>
    </separator>
   </separator>
   <separator name="electronic dipolcorrection" >
    <i type="logical" name="LDIPOL"> F  </i>
    <i type="logical" name="LMONO"> F  </i>
    <i type="int" name="IDIPOL">     0</i>
    <i name="EPSILON">      1.00000000</i>
    <v name="DIPOL">   -100.00000000   -100.00000000   -100.00000000</v>
    <i name="EFIELD">      0.00000000</i>
   </separator>
  </separator>
  <separator name="grids" >
   <i type="int" name="NGX">   120</i>
   <i type="int" name="NGY">   120</i>
   <i type="int" name="NGZ">    72</i>
   <i type="int" name="NGXF">   240</i>
   <i type="int" name="NGYF">   240</i>
   <i type="int" name="NGZF">   144</i>
   <i type="logical" name="ADDGRID"> F  </i>
  </separator>
  <separator name="ionic" >
   <i type="int" name="NSW">     1</i>
   <i type="int" name="IBRION">     2</i>
   <i type="int" name="ISIF">     3</i>
   <i name="PSTRESS">      0.00000000</i>
   <i name="EDIFFG">      0.00100000</i>
   <i type="int" name="NFREE">     1</i>
   <i name="POTIM">      0.10000000</i>
   <i name="SMASS">     -3.00000000</i>
  </separator>
  <separator name="ionic md" >
   <i name="TEBEG">      0.00010000</i>
   <i name="TEEND">      0.00010000</i>
   <i type="int" name="NBLOCK">     1</i>
   <i type="int" name="KBLOCK">     1</i>
   <i type="int" name="NPACO">   256</i>
   <i name="APACO">     16.00000000</i>
  </separator>
  <separator name="symmetry" >
   <i type="int" name="ISYM">     2</i>
   <i name="SYMPREC">      0.00001000</i>
  </separator>
  <separator name="dos" >
   <i type="logical" name="LORBIT"> F  </i>
   <v name="RWIGS">     -1.00000000     -1.00000000</v>
   <i type="int" name="NEDOS">   301</i>
   <i name="EMIN">     10.00000000</i>
   <i name="EMAX">    -10.00000000</i>
   <i name="EFERMI">      0.00000000</i>
  </separator>
  <separator name="writing" >
   <i type="int" name="NWRITE">     2</i>
   <i type="logical" name="LWAVE"> T  </i>
   <i type="logical" name="LCHARG"> T  </i>
   <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>
   <v name="STM">      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000</v>
  </separator>
  <separator name="performance" >
   <i type="int" name="NPAR">    64</i>
   <i type="int" name="NSIM">     4</i>
   <i type="int" name="NBLK">    32</i>
   <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>
   <i type="logical" name="LASYNC"> F  </i>
  </separator>
  <separator name="miscellaneous" >
   <i type="int" name="IDIOT">     3</i>
   <i type="logical" name="LMUSIC"> F  </i>
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   <i type="logical" name="LCORR"> T  </i>
  </separator>
  <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>
  <i type="logical" name="LDAU"> F  </i>
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  <separator name="electronic exchange-correlation" >
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   <i type="logical" name="LTHOMAS"> F  </i>
   <i type="logical" name="LMODELHF"> 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>
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  </separator>
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  </separator>
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  </separator>
 </parameters>
 <atominfo>
  <atoms>     750 </atoms>
  <types>       2 </types>
  <array name="atoms" >
   <dimension dim="1">ion</dimension>
   <field type="string">element</field>
   <field type="int">atomtype</field>
   <set>
    <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>
    <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>
    <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>
    <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>
    <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>
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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>
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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>
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    <rc><c>O </c><c>   2</c></rc>
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    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</c></rc>
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    <rc><c>O </c><c>   2</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>
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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>
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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>
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    <rc><c>O </c><c>   2</c></rc>
    <rc><c>O </c><c>   2</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>
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    <rc><c>O </c><c>   2</c></rc>
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    <rc><c>O </c><c>   2</c></rc>
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    <rc><c>O </c><c>   2</c></rc>
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    <rc><c>O </c><c>   2</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>
   </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>
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 </structure>
 <calculation>
  <scstep>
   <time name="dav">  140.24  140.37</time>
   <time name="total">  146.23  146.51</time>
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    <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>
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    <i name="e_wo_entrp">  -6608.63869080 </i>
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   <time name="total">  152.17  152.45</time>
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    <i name="e_wo_entrp">  -6608.63867335 </i>
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  <scstep>
   <time name="dav">  110.90  111.01</time>
   <time name="total">  116.66  116.92</time>
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  <scstep>
   <time name="dav">   81.33   81.40</time>
   <time name="total">   81.68   81.91</time>
   <energy>
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    <i name="ewald">-197085.33764092 </i>
    <i name="hartreedc"> -62572.21100067 </i>
    <i name="XCdc">   5361.93618131 </i>
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    <i name="eentropy">     -0.00000001 </i>
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    <i name="e_wo_entrp">  -6608.63856275 </i>
    <i name="e_0_energy">  -6608.63856276 </i>
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  </scstep>
  <structure>
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  <varray name="stress" >
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   <v>       0.00000000       2.46165008       0.00000000 </v>
   <v>       0.00000000       0.00000000       0.08826182 </v>
  </varray>
  <energy>
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   <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>
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    <dimension dim="2">kpoint</dimension>
    <dimension dim="3">spin</dimension>
    <field>eigene</field>
    <field>occ</field>
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  <separator name="orbital magnetization" >
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       <r> -11.8047   0.0000 ******** </r>
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       <r> -11.6363   0.0000 ******** </r>
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       <r> -11.2996   0.0000 ******** </r>
       <r> -11.2154   0.0000 ******** </r>
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       <r>  -4.2290   0.2513 ******** </r>
       <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>
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       <r>  -3.3873 186.2313 ******** </r>
       <r>  -3.3031 249.8103 ******** </r>
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       <r>  -3.1348 474.8470 ******** </r>
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       <r>  -2.5456 979.0292 ******** </r>
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       <r>  -2.3772 858.0292 ******** </r>
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       <r>  -2.2089 612.1123 ******** </r>
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       <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>
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       <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>
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   <v>       0.00000000       0.00000000       0.40000000 </v>
   <v>       0.00000000       0.00000000       0.60000000 </v>
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   <v>       0.60000000       0.80000000       0.00000000 </v>
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   <v>       0.60000000       0.80000000       0.40000000 </v>
   <v>       0.60000000       0.80000000       0.60000000 </v>
   <v>       0.60000000       0.80000000       0.80000000 </v>
   <v>       0.80000000       0.00000000       0.00000000 </v>
   <v>       0.80000000       0.00000000       0.20000000 </v>
   <v>       0.80000000       0.00000000       0.40000000 </v>
   <v>       0.80000000       0.00000000       0.60000000 </v>
   <v>       0.80000000       0.00000000       0.80000000 </v>
   <v>       0.80000000       0.20000000       0.00000000 </v>
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   <v>       0.80000000       0.20000000       0.40000000 </v>
   <v>       0.80000000       0.20000000       0.60000000 </v>
   <v>       0.80000000       0.20000000       0.80000000 </v>
   <v>       0.80000000       0.40000000       0.00000000 </v>
   <v>       0.80000000       0.40000000       0.20000000 </v>
   <v>       0.80000000       0.40000000       0.40000000 </v>
   <v>       0.80000000       0.40000000       0.60000000 </v>
   <v>       0.80000000       0.40000000       0.80000000 </v>
   <v>       0.80000000       0.60000000       0.00000000 </v>
   <v>       0.80000000       0.60000000       0.20000000 </v>
   <v>       0.80000000       0.60000000       0.40000000 </v>
   <v>       0.80000000       0.60000000       0.60000000 </v>
   <v>       0.80000000       0.60000000       0.80000000 </v>
   <v>       0.80000000       0.80000000       0.00000000 </v>
   <v>       0.80000000       0.80000000       0.20000000 </v>
   <v>       0.80000000       0.80000000       0.40000000 </v>
   <v>       0.80000000       0.80000000       0.60000000 </v>
   <v>       0.80000000       0.80000000       0.80000000 </v>
   <v>       0.90000000       0.90000000       0.90000000 </v>
   <v>       0.90000000       0.90000000       0.10000000 </v>
   <v>       0.90000000       0.90000000       0.30000000 </v>
   <v>       0.90000000       0.90000000       0.50000000 </v>
   <v>       0.90000000       0.90000000       0.70000000 </v>
   <v>       0.90000000       0.10000000       0.90000000 </v>
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  </varray>
 </structure>
</modeling>
