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<cml convention="CMLComp" xmlns="http://www.xml-cml.org/schema"
 xmlns:siesta="http://www.uam.es/siesta/namespace"
 xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units"
 xmlns:xsd="http://www.w3.org/2001/XMLSchema"
 xmlns:fpx="http://www.uszla.me.uk/fpx"
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 xmlns:siUnits="http://www.xml-cml.org/units/siUnits"
 xmlns:atomicUnits="http://www.xml-cml.org/units/atomic">
 <metadataList>
  <metadata name="siesta:Program" content="Siesta" />
  <metadata name="siesta:Version" content="v4.1-b4" />
  <metadata name="siesta:Arch" content="unknown" />
  <metadata name="siesta:Flags" content="mpif90 -O2 -fPIC -ftree-vectorize" />
  <metadata name="siesta:PPFlags"
   content="-DFC_HAVE_ABORT -DMPI -DCDF -DNCDF -DNCDF_4 -DSIESTA__DIAG_2STAGE" />
  <metadata name="siesta:StartTime" content="2023-01-19T14-01-55" />
  <metadata name="siesta:run_UUID"
   content="44410480-980a-11ed-77c6-7f096fffc547" />
  <metadata name="siesta:Mode" content="Parallel" />
  <metadata name="siesta:Nodes" content="        24" />
  <metadata name="siesta:NetCDF" content="true" />
 </metadataList>
 <module title="Initial System">
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     y3="    4.11000000                               "
     z3="    6.86000000                               " />
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     y3="    2.95000000                               "
     z3="    5.84000000                               " />
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     x3="    1.49000000                               "
     y3="    7.03000000                               "
     z3="    7.17000000                               " />
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     y3="    7.81000000                               "
     z3="    6.92000000                               " />
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     x3="    0.89000000                               "
     y3="    7.29000000                               "
     z3="    7.93000000                               " />
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     y3="    0.10000000                               "
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     y3="    1.47000000                               "
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     y3="    2.22000000                               "
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     y3="    1.38000000                               "
     z3="    1.98000000                               " />
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     x3="    4.73000000                               "
     y3="    2.41000000                               "
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     x3="    7.05000000                               "
     y3="    0.64000000                               "
     z3="    3.68000000                               " />
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     x3="    6.91000000                               "
     y3="    0.71000000                               "
     z3="    4.67000000                               " />
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     x3="    7.89000000                               "
     y3="    0.13000000                               "
     z3="    3.50000000                               " />
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     x3="    5.66000000                               "
     y3="    5.37000000                               "
     z3="    8.65000000                               " />
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     x3="    5.78000000                               "
     y3="    6.03000000                               "
     z3="    7.91000000                               " />
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     x3="    6.12000000                               "
     y3="    5.71000000                               "
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     y3="    7.66000000                               "
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     y3="    7.87000000                               "
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     x3="    0.07000000                               "
     y3="    6.71000000                               "
     z3="    9.57000000                               " />
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     y3="    8.10000000                               "
     z3="    9.49000000                               " />
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     y3="    8.46000000                               "
     z3="    9.54000000                               " />
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     y3="    7.25000000                               "
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     y3="    5.09000000                               "
     z3="    0.20000000                               " />
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     x3="    2.87000000                               "
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     y3="    5.72000000                               "
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     y3="    6.06000000                               "
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     y3="    5.00000000                               "
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     y3="    8.41000000                               "
     z3="    2.10000000                               " />
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     y3="    2.71000000                               "
     z3="    1.36000000                               " />
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     y3="    2.31000000                               "
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     y3="    0.87000000                               "
     z3="    0.47000000                               " />
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     y3="    0.44000000                               "
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     x3="    2.63000000                               "
     y3="    3.26000000                               "
     z3="    7.20000000                               " />
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     x3="    1.84000000                               "
     y3="    3.77000000                               "
     z3="    6.86000000                               " />
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     x3="    2.54000000                               "
     y3="    3.11000000                               "
     z3="    8.18000000                               " />
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     x3="    9.16000000                               "
     y3="    9.10000000                               "
     z3="    2.91000000                               " />
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     x3="    9.79000000                               "
     y3="    9.48000000                               "
     z3="    2.23000000                               " />
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     x3="    9.56000000                               "
     y3="    8.27000000                               "
     z3="    3.30000000                               " />
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     x3="    0.72000000                               "
     y3="    1.66000000                               "
     z3="    3.18000000                               " />
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     x3="    0.55000000                               "
     y3="    2.49000000                               "
     z3="    2.64000000                               " />
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     x3="    1.62000000                               "
     y3="    1.29000000                               "
     z3="    2.96000000                               " />
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     x3="    2.39000000                               "
     y3="    3.25000000                               "
     z3="    4.49000000                               " />
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     x3="    3.04000000                               "
     y3="    2.51000000                               "
     z3="    4.38000000                               " />
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     x3="    2.59000000                               "
     y3="    3.75000000                               "
     z3="    5.33000000                               " />
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     x3="    5.94000000                               "
     y3="    7.45000000                               "
     z3="    6.52000000                               " />
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     x3="    6.44000000                               "
     y3="    8.30000000                               "
     z3="    6.33000000                               " />
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     x3="    5.06000000                               "
     y3="    7.47000000                               "
     z3="    6.04000000                               " />
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     x3="    8.59000000                               "
     y3="    9.56000000                               "
     z3="    8.61000000                               " />
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     x3="    9.13000000                               "
     y3="    8.87000000                               "
     z3="    9.09000000                               " />
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     x3="    8.27000000                               "
     y3="   10.25000000                               "
     z3="    9.27000000                               " />
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     x3="    4.28000000                               "
     y3="    4.24000000                               "
     z3="    5.20000000                               " />
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     x3="    4.58000000                               "
     y3="    3.52000000                               "
     z3="    4.58000000                               " />
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     x3="    3.89000000                               "
     y3="    3.84000000                               "
     z3="    6.03000000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  1.864215564924E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  0.000000000000E+00  1.864215564924E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.864215564924E+01

   </latticeVector>
  </lattice>
  <property dictRef="siesta:shape">
   <scalar>bulk
   </scalar>
  </property>
 </module>
 <parameterList title="Input Parameters">
  <parameter name="SystemName" dictRef="siesta:sname">
   <scalar dataType="xsd:string">Heavy liquid water, 32 molecules
   </scalar>
  </parameter>
  <parameter name="SystemLabel" dictRef="siesta:slabel">
   <scalar dataType="xsd:string">32_h2o
   </scalar>
  </parameter>
  <parameter name="LongOutput" dictRef="siesta:verbosity">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter title="NumberOfSpecies" dictRef="siesta:ns">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">2
   </scalar>
  </parameter>
  <parameter name="WriteDenChar">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="WriteMullikenPop">
   <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">1
   </scalar>
  </parameter>
  <parameter name="MatelNRTAB" dictRef="siesta:matel_nrtab">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1024
   </scalar>
  </parameter>
  <parameter name="MeshCutOff" dictRef="siesta:g2max">
   <scalar dataType="xsd:double" units="siestaUnits:Ry">150.000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="NetCharge" dictRef="siesta:NetCharge">
   <scalar dataType="xsd:double" units="siestaUnits:e__">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MaxSCFIterations" dictRef="siesta:maxscf">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1000
   </scalar>
  </parameter>
  <parameter name="MinSCFIterations" dictRef="siesta:minscf">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.NumberPulay" dictRef="siesta:maxsav">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">3
   </scalar>
  </parameter>
  <parameter name="DM.NumberBroyden" dictRef="siesta:broyden_maxit">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.MixSCF1" dictRef="siesta:mix">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="DM.PulayOnFile" dictRef="siesta:pulfile">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="DM.MixingWeight" dictRef="siesta:wmix">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.100000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="DM.OccupancyTolerance" dictRef="siesta:occtol">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">
   0.100000000000E-11                                                                                  
   </scalar>
  </parameter>
  <parameter name="DM.NumberKick" dictRef="siesta:nkick">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.KickMixingWeight" dictRef="siesta:wmixkick">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.500000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="SCF.Harris.Converge" dictRef="siesta:ReqHarrisConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.Harris.Tolerance" dictRef="siesta:Harris_tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.DM.Converge" dictRef="siesta:ReqDMConv">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="SCF.DM.Tolerance" dictRef="siesta:dDtol">
   <scalar dataType="xsd:double" units="siestaUnits:eAng_3">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.EDM.Converge" dictRef="siesta:ReqEDMConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.EDM.Tolerance" dictRef="siesta:EDM_tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eVeAng_3">
   0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.H.Converge" dictRef="siesta:ReqHConv">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="SCF.H.Tolerance" dictRef="siesta:dHtol">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.FreeE.Converge" dictRef="siesta:ReqEnergyConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.FreeE.Tolerance" dictRef="siesta:dEtol">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="DM.UseSaveDM" dictRef="siesta:usesavedm">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="NeglNonOverlapInt" dictRef="siesta:negl">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SolutionMethod" dictRef="siesta:SCFmethod">
   <scalar dataType="xsd:string">diagon
   </scalar>
  </parameter>
  <parameter name="ElectronicTemperature" dictRef="siesta:etemp">
   <scalar dataType="xsd:double" units="siestaUnits:Ry">0.367489942245E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="FixSpin" dictRef="siesta:fixspin">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="TotalSpin" dictRef="siesta:totalspin">
   <scalar dataType="xsd:double" units="siestaUnits:eSpin">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MD.TypeOfRun">
   <scalar dataType="xsd:string">Single-Point
   </scalar>
  </parameter>
  <parameter name="MD.BulkModulus">
   <scalar dataType="xsd:double" units="siestaUnits:Ry_Bohr__3">
   0.679773000000E-02                                                                                  
   </scalar>
  </parameter>
 </parameterList>
 <propertyList title="k-points" dictRef="siesta:kpoints">
  <property dictRef="siesta:nkpnt">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1
   </scalar>
  </property>
  <kpoint coords="  0.00000000  0.00000000  0.00000000" weight="  1.00000000" />
  <property dictRef="siesta:kcutof">
   <scalar dataType="xsd:double" units="siestaUnits:angstrom">4.93250000000                                                                                       
   </scalar>
  </property>
 </propertyList>
 <property dictRef="siesta:kscell">
 <!--In matrix, row (first) index is fastest-->
  <matrix units="siestaUnits:Ang" columns="3" rows="3" dataType="xsd:integer">
           1           0           0
           0           1           0
           0           0           1

  </matrix>
 </property>
 <property dictRef="siesta:kdispl">
  <array units="siestaUnits:Ang" size="3" dataType="xsd:double">
  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00

  </array>
 </property>
 <module dictRef="Single-Point" role="step" serial="1">
  <molecule>
   <atomArray>
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     x3="    0.19000000                               "
     y3="    3.68000000                               "
     z3="    6.47000000                               " />
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     x3="   -0.63000000                               "
     y3="    4.11000000                               "
     z3="    6.86000000                               " />
    <atom elementType="H" id="a3" ref="siesta:e002"
     x3="   -0.09000000                               "
     y3="    2.95000000                               "
     z3="    5.84000000                               " />
    <atom elementType="O" id="a4" ref="siesta:e001"
     x3="    1.49000000                               "
     y3="    7.03000000                               "
     z3="    7.17000000                               " />
    <atom elementType="H" id="a5" ref="siesta:e002"
     x3="    2.06000000                               "
     y3="    7.81000000                               "
     z3="    6.92000000                               " />
    <atom elementType="H" id="a6" ref="siesta:e002"
     x3="    0.89000000                               "
     y3="    7.29000000                               "
     z3="    7.93000000                               " />
    <atom elementType="O" id="a7" ref="siesta:e001"
     x3="    6.85000000                               "
     y3="    0.26000000                               "
     z3="    6.65000000                               " />
    <atom elementType="H" id="a8" ref="siesta:e002"
     x3="    7.54000000                               "
     y3="    0.10000000                               "
     z3="    7.35000000                               " />
    <atom elementType="H" id="a9" ref="siesta:e002"
     x3="    6.12000000                               "
     y3="    0.83000000                               "
     z3="    7.03000000                               " />
    <atom elementType="O" id="a10" ref="siesta:e001"
     x3="    6.06000000                               "
     y3="    9.64000000                               "
     z3="    1.23000000                               " />
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     x3="    6.13000000                               "
     y3="   10.48000000                               "
     z3="    0.69000000                               " />
    <atom elementType="H" id="a12" ref="siesta:e002"
     x3="    6.52000000                               "
     y3="    9.77000000                               "
     z3="    2.11000000                               " />
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     x3="    5.98000000                               "
     y3="    7.29000000                               "
     z3="    2.70000000                               " />
    <atom elementType="H" id="a14" ref="siesta:e002"
     x3="    6.22000000                               "
     y3="    7.98000000                               "
     z3="    2.02000000                               " />
    <atom elementType="H" id="a15" ref="siesta:e002"
     x3="    5.20000000                               "
     y3="    7.62000000                               "
     z3="    3.24000000                               " />
    <atom elementType="O" id="a16" ref="siesta:e001"
     x3="    0.05000000                               "
     y3="    4.10000000                               "
     z3="    2.56000000                               " />
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     x3="   -0.72000000                               "
     y3="    4.44000000                               "
     z3="    3.10000000                               " />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="   -0.29000000                               "
     y3="    3.59000000                               "
     z3="    1.77000000                               " />
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     x3="    0.55000000                               "
     y3="    7.01000000                               "
     z3="    4.29000000                               " />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="    0.81000000                               "
     y3="    6.97000000                               "
     z3="    5.25000000                               " />
    <atom elementType="H" id="a21" ref="siesta:e002"
     x3="   -0.30000000                               "
     y3="    6.50000000                               "
     z3="    4.15000000                               " />
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     x3="    5.50000000                               "
     y3="    1.96000000                               "
     z3="    8.85000000                               " />
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     x3="    5.45000000                               "
     y3="    1.91000000                               "
     z3="    9.85000000                               " />
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     x3="    5.52000000                               "
     y3="    2.92000000                               "
     z3="    8.56000000                               " />
    <atom elementType="O" id="a25" ref="siesta:e001"
     x3="    3.82000000                               "
     y3="    7.00000000                               "
     z3="    4.80000000                               " />
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     x3="    4.27000000                               "
     y3="    6.10000000                               "
     z3="    4.77000000                               " />
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     x3="    2.88000000                               "
     y3="    6.89000000                               "
     z3="    5.13000000                               " />
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     x3="    9.22000000                               "
     y3="    5.03000000                               "
     z3="    8.99000000                               " />
    <atom elementType="H" id="a29" ref="siesta:e002"
     x3="    8.97000000                               "
     y3="    4.94000000                               "
     z3="    8.03000000                               " />
    <atom elementType="H" id="a30" ref="siesta:e002"
     x3="    9.70000000                               "
     y3="    4.21000000                               "
     z3="    9.30000000                               " />
    <atom elementType="O" id="a31" ref="siesta:e001"
     x3="    5.39000000                               "
     y3="    0.64000000                               "
     z3="    5.12000000                               " />
    <atom elementType="H" id="a32" ref="siesta:e002"
     x3="    4.58000000                               "
     y3="    0.65000000                               "
     z3="    5.70000000                               " />
    <atom elementType="H" id="a33" ref="siesta:e002"
     x3="    5.42000000                               "
     y3="    1.47000000                               "
     z3="    4.57000000                               " />
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     x3="    5.61000000                               "
     y3="    2.22000000                               "
     z3="    1.61000000                               " />
    <atom elementType="H" id="a35" ref="siesta:e002"
     x3="    5.99000000                               "
     y3="    1.38000000                               "
     z3="    1.98000000                               " />
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     x3="    4.73000000                               "
     y3="    2.41000000                               "
     z3="    2.05000000                               " />
    <atom elementType="O" id="a37" ref="siesta:e001"
     x3="    7.05000000                               "
     y3="    0.64000000                               "
     z3="    3.68000000                               " />
    <atom elementType="H" id="a38" ref="siesta:e002"
     x3="    6.91000000                               "
     y3="    0.71000000                               "
     z3="    4.67000000                               " />
    <atom elementType="H" id="a39" ref="siesta:e002"
     x3="    7.89000000                               "
     y3="    0.13000000                               "
     z3="    3.50000000                               " />
    <atom elementType="O" id="a40" ref="siesta:e001"
     x3="    5.66000000                               "
     y3="    5.37000000                               "
     z3="    8.65000000                               " />
    <atom elementType="H" id="a41" ref="siesta:e002"
     x3="    5.78000000                               "
     y3="    6.03000000                               "
     z3="    7.91000000                               " />
    <atom elementType="H" id="a42" ref="siesta:e002"
     x3="    6.12000000                               "
     y3="    5.71000000                               "
     z3="    9.48000000                               " />
    <atom elementType="O" id="a43" ref="siesta:e001"
     x3="    2.23000000                               "
     y3="    5.25000000                               "
     z3="    2.75000000                               " />
    <atom elementType="H" id="a44" ref="siesta:e002"
     x3="    2.36000000                               "
     y3="    4.41000000                               "
     z3="    3.29000000                               " />
    <atom elementType="H" id="a45" ref="siesta:e002"
     x3="    1.94000000                               "
     y3="    5.99000000                               "
     z3="    3.35000000                               " />
    <atom elementType="O" id="a46" ref="siesta:e001"
     x3="    7.32000000                               "
     y3="    6.34000000                               "
     z3="    0.78000000                               " />
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     y3="    6.08000000                               "
     z3="    0.02000000                               " />
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     x3="    7.04000000                               "
     y3="    7.30000000                               "
     z3="    0.67000000                               " />
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     y3="    0.63000000                               "
     z3="    6.18000000                               " />
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     x3="    2.96000000                               "
     y3="    1.57000000                               "
     z3="    6.51000000                               " />
    <atom elementType="H" id="a51" ref="siesta:e002"
     x3="    3.02000000                               "
     y3="    0.00000000                               "
     z3="    6.95000000                               " />
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     x3="    0.37000000                               "
     y3="    7.66000000                               "
     z3="    9.66000000                               " />
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     x3="    0.52000000                               "
     y3="    7.87000000                               "
     z3="   10.62000000                               " />
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     x3="    0.07000000                               "
     y3="    6.71000000                               "
     z3="    9.57000000                               " />
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     x3="    3.19000000                               "
     y3="    8.10000000                               "
     z3="    9.49000000                               " />
    <atom elementType="H" id="a56" ref="siesta:e002"
     x3="    4.12000000                               "
     y3="    8.46000000                               "
     z3="    9.54000000                               " />
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     x3="    3.13000000                               "
     y3="    7.25000000                               "
     z3="   10.01000000                               " />
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     x3="    3.39000000                               "
     y3="    5.09000000                               "
     z3="    0.20000000                               " />
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     x3="    2.87000000                               "
     y3="    4.26000000                               "
     z3="    0.03000000                               " />
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     x3="    4.16000000                               "
     y3="    5.14000000                               "
     z3="   -0.44000000                               " />
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     x3="    8.15000000                               "
     y3="    5.72000000                               "
     z3="    3.25000000                               " />
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     x3="    8.22000000                               "
     y3="    4.83000000                               "
     z3="    2.79000000                               " />
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     x3="    7.21000000                               "
     y3="    6.06000000                               "
     z3="    3.17000000                               " />
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     x3="    4.73000000                               "
     y3="    5.00000000                               "
     z3="    1.91000000                               " />
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     x3="    5.34000000                               "
     y3="    5.80000000                               "
     z3="    1.95000000                               " />
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     x3="    3.78000000                               "
     y3="    5.31000000                               "
     z3="    1.98000000                               " />
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     x3="    3.16000000                               "
     y3="    8.55000000                               "
     z3="    3.09000000                               " />
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     x3="    2.30000000                               "
     y3="    8.24000000                               "
     z3="    3.51000000                               " />
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     x3="    3.12000000                               "
     y3="    8.41000000                               "
     z3="    2.10000000                               " />
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     x3="    0.83000000                               "
     y3="    2.72000000                               "
     z3="    0.36000000                               " />
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     y3="    2.71000000                               "
     z3="    1.36000000                               " />
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     x3="    0.00000000                               "
     y3="    2.31000000                               "
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     y3="    0.86000000                               "
     z3="    1.33000000                               " />
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     x3="    9.54000000                               "
     y3="    0.87000000                               "
     z3="    0.47000000                               " />
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     x3="    9.59000000                               "
     y3="    0.44000000                               "
     z3="    2.04000000                               " />
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     x3="    2.63000000                               "
     y3="    3.26000000                               "
     z3="    7.20000000                               " />
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     x3="    1.84000000                               "
     y3="    3.77000000                               "
     z3="    6.86000000                               " />
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     x3="    2.54000000                               "
     y3="    3.11000000                               "
     z3="    8.18000000                               " />
    <atom elementType="O" id="a79" ref="siesta:e001"
     x3="    9.16000000                               "
     y3="    9.10000000                               "
     z3="    2.91000000                               " />
    <atom elementType="H" id="a80" ref="siesta:e002"
     x3="    9.79000000                               "
     y3="    9.48000000                               "
     z3="    2.23000000                               " />
    <atom elementType="H" id="a81" ref="siesta:e002"
     x3="    9.56000000                               "
     y3="    8.27000000                               "
     z3="    3.30000000                               " />
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     x3="    0.72000000                               "
     y3="    1.66000000                               "
     z3="    3.18000000                               " />
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     x3="    0.55000000                               "
     y3="    2.49000000                               "
     z3="    2.64000000                               " />
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     x3="    1.62000000                               "
     y3="    1.29000000                               "
     z3="    2.96000000                               " />
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     x3="    2.39000000                               "
     y3="    3.25000000                               "
     z3="    4.49000000                               " />
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     x3="    3.04000000                               "
     y3="    2.51000000                               "
     z3="    4.38000000                               " />
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     x3="    2.59000000                               "
     y3="    3.75000000                               "
     z3="    5.33000000                               " />
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     x3="    5.94000000                               "
     y3="    7.45000000                               "
     z3="    6.52000000                               " />
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     x3="    6.44000000                               "
     y3="    8.30000000                               "
     z3="    6.33000000                               " />
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     x3="    5.06000000                               "
     y3="    7.47000000                               "
     z3="    6.04000000                               " />
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     x3="    8.59000000                               "
     y3="    9.56000000                               "
     z3="    8.61000000                               " />
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     x3="    9.13000000                               "
     y3="    8.87000000                               "
     z3="    9.09000000                               " />
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     x3="    8.27000000                               "
     y3="   10.25000000                               "
     z3="    9.27000000                               " />
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     x3="    4.28000000                               "
     y3="    4.24000000                               "
     z3="    5.20000000                               " />
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     x3="    4.58000000                               "
     y3="    3.52000000                               "
     z3="    4.58000000                               " />
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     x3="    3.89000000                               "
     y3="    3.84000000                               "
     z3="    6.03000000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  9.865000000000E+00  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  9.865000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  9.865000000000E+00

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   9.865000                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   9.865000                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   9.865000                                                                                            
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">192
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">28678
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          80          80          80

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">150.000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">181.755457416                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="Energy Decomposition">
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3030.299749                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Eions">
     <scalar dataType="xsd:double" units="siestaUnits:eV">26107.343322                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ena">
     <scalar dataType="xsd:double" units="siestaUnits:eV">6263.878119                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">11718.516092                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1970.600674                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Eldau">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:DEna">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1201.096509                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Eso">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:DUscf">
     <scalar dataType="xsd:double" units="siestaUnits:eV">259.946627                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:DUext">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Enegf">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Exc">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3820.235643                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ecorrec">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Emad">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Emeta">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Emm">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Ekinion">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:EharrsK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14681.609818                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14856.935310                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14856.935310                                                                                       
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14681.6098176                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.9353520                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">12.7480411                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14856.9353096                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14856.9353096                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7.7984960                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14898.4976680                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0768164                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">10.7910973                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14878.0903438                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14878.0903438                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7.7321325                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14956.8603931                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.3961135                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.3480407                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.0142216                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.0142216                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.4835666                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14926.9817098                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0658397                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.7020394                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14928.2965479                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14928.2965479                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.6081816                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.8665143                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0702280                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.3303668                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3203836                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3203836                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.9690713                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="6">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3331623                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0043267                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2324065                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3281930                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3281930                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.9904435                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="7">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3389866                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0024920                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1858150                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3339180                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3339180                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0448959                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="8">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3447292                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0034683                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1409551                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3398981                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3398981                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0801252                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="9">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3429282                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0024833                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1265442                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3417230                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3417230                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0846476                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="10">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3437911                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0014474                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0955536                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3428696                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3428696                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0709881                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="11">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445563                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0011876                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0639484                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3437480                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3437480                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0615814                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="12">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3446112                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0011178                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0339913                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3442630                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3442630                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0572374                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="13">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3443111                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003854                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0283571                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3442979                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3442979                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0605574                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="14">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3444422                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003125                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0201996                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3443744                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3443744                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0680870                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="15">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3444931                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003798                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0169737                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3444401                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3444401                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0709073                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="16">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3444862                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003341                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0146648                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3444684                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3444684                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0710647                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="17">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3444980                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001491                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0110678                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3444840                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3444840                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0695236                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="18">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445071                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001423                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0071828                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3444961                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3444961                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0683067                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="19">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445011                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001083                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0053262                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3444995                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3444995                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0680690                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="20">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3444981                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000516                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0044778                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3444990                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3444990                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0686081                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="21">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445013                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000410                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0031492                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445002                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445002                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0696453                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="22">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445026                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000506                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0024969                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445015                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445015                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0699700                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="23">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445029                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000528                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0019795                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445023                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445023                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0699559                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="24">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445030                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000145                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0015930                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445027                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445027                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0697742                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="25">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445032                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000206                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010336                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445029                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445029                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0695653                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="26">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445029                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000148                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0009742                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445030                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445030                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0695507                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.344503                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.344503                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3849.492728                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.069551                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.344503                                                                                       
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="96" rows="3"
      dataType="xsd:double">
  4.120328240343E+00  1.466593787068E+00  1.461569919551E+00
 -3.151794083881E+00  1.396634238469E+00  7.006935034135E-01
 -8.887010052940E-01 -3.296583603745E+00 -3.165340623919E+00
 -5.491467172212E-01 -4.590304621236E+00 -3.617973451455E+00
  2.783645848503E+00  3.420486582410E+00 -4.843447229315E-01
 -1.959229789807E+00  1.343632878204E+00  3.649164082487E+00
  1.439223916416E+00 -1.873340216799E+00 -3.448135531729E+00
  3.424127197071E+00 -1.045890419917E+00  3.383822297967E+00
 -2.735335477767E+00  2.162249356480E+00  1.746811411752E+00
 -2.067391659455E+00 -5.097053895944E+00 -2.512350531055E+00
  5.456046131274E-01  2.315812585370E+00 -2.938608189980E+00
  2.435272828581E+00  6.170477129625E-01  5.081177057691E+00
  2.198755518683E+00 -4.320491109083E+00  8.444868713297E-01
  7.882790304895E-01  3.091998570556E+00 -2.545884326101E+00
 -3.657913540258E+00  1.595718944387E+00  2.758982902984E+00
  4.759772801224E+00 -5.506914846928E-01  3.671470272658E-01
 -9.446083079730E-03  1.037454083245E-01  3.593809771356E+00
 -2.723154754536E+00 -9.239131176355E-01 -3.506547983853E+00
  2.817539974441E+00  2.831534591233E+00 -3.959053175591E+00
  1.058060383288E+00 -2.604573231451E-02  5.123382801010E+00
 -4.288578413976E+00 -2.806210351659E+00 -1.208529543231E+00
  1.669226299849E-01 -4.183020546336E+00 -4.178035415388E+00
 -4.674969444291E-01  8.865796782723E-01  4.458941000804E+00
  1.511033566503E-01  4.264322512374E+00 -9.154690913730E-01
  2.349551620486E+00  3.732000726130E+00 -1.118222542873E-01
  1.738675016596E+00 -4.422648519184E+00 -4.809178614450E-02
 -3.483253020810E+00 -6.087307031063E-01  1.279866085059E+00
 -1.312161045858E+00  4.577072011165E+00  2.876442391585E+00
 -1.263731682626E+00  1.603251221236E-01 -3.804201682451E+00
  2.733086688769E+00 -3.516064830581E+00  1.739662675101E+00
  6.566485999337E-01 -1.728102153313E+00 -6.380726455684E-01
 -3.904034758157E+00 -5.930683676695E-01  2.074838494521E+00
 -2.287513802297E-01  3.118663732211E+00 -2.628881877428E+00
  1.342482497514E+00  3.071178141789E+00 -3.681498658295E+00
  1.843935559791E+00 -3.031021274063E+00  3.411287113361E+00
 -3.370330881698E+00  1.679180503262E+00  1.645570225846E+00
 -1.174798723322E+00  2.028238900884E+00 -5.049503453096E+00
 -5.475307998466E-01 -7.078930897617E-01  3.964895835942E+00
  3.710521563135E+00 -1.877154035650E+00 -7.023157856221E-01
 -2.401091666595E+00 -4.617564317621E+00 -5.178591984431E-02
  4.524139169368E-01  3.464676790214E+00 -4.215024382759E+00
  1.827122164858E+00  9.602782437801E-01  3.812152740812E+00
  1.655322525609E+00  8.901678032693E-01 -4.770598448366E+00
 -2.704972094926E-02 -3.214969762636E+00  2.141715964682E+00
 -1.717970067260E+00  2.947701341321E+00  2.400592150267E+00
 -1.823547052496E+00 -2.404671249097E+00  2.857492588817E+00
  3.211560781628E+00 -1.551530289350E+00 -3.330297743607E+00
 -8.595794033001E-01  3.914139821778E+00 -3.932506174845E-01
  6.165336658963E-01 -1.208289076446E+00 -4.363101431970E+00
 -1.197852939282E+00  4.634863433104E+00  1.913610224090E+00
 -3.324492821159E-01 -3.003192469316E+00  3.592586815722E+00
 -3.817149912106E-01  3.647853129692E+00 -3.916927311395E+00
  1.098139081205E+00  6.116252512188E-01  4.234525314034E+00
 -1.292625599035E+00 -4.998223043080E+00 -2.715395319674E-01
 -3.763201299681E+00  3.032304019898E+00 -2.163012727846E+00
  4.298694664097E+00  1.617985982387E+00  1.750135957909E-01
 -4.170757950768E-01 -4.860741636202E+00  1.933452757623E+00
 -3.473670669908E+00  3.732556344706E+00  8.136270064610E-01
 -2.438608624373E+00 -3.298208440499E+00 -4.599379891736E-01
  3.777030074524E+00  8.776970758883E-02 -2.790020738120E+00
  3.901814706232E+00  2.339246314985E+00  3.629955578862E+00
 -3.353820716742E+00 -1.747260429840E+00 -3.214808938328E+00
 -4.643038155071E+00  2.400514986207E+00 -7.026749639766E-01
  3.557255129563E+00 -4.435349752448E+00  1.802115485540E+00
  2.269657101444E+00  2.561658173558E+00  4.052863452974E-01
 -3.852664407899E+00  9.690322109676E-01  1.934583248679E-01
  3.151992816231E+00  2.951194374984E+00  1.509023196974E+00
 -3.224610906896E+00 -1.457756219390E+00  1.841959356348E+00
 -1.741564706688E-01 -6.134556192883E-01 -4.519936250623E+00
  3.739397300631E+00  2.403720557252E+00 -4.023397465648E+00
  8.042132613792E-01 -2.284960690443E-01  3.328165418483E+00
 -3.463744558047E+00 -1.751310334757E+00 -1.680604754532E+00
 -5.319881395773E+00  3.468597879340E+00 -2.347558557134E+00
  2.355138161147E+00 -5.585680997751E-01 -3.560936048934E+00
  1.007214754746E+00  5.916386349265E+00  1.772057071499E+00
  4.638311173273E+00 -2.031587756726E+00 -2.923773442116E+00
 -4.566309196745E+00  2.173469192560E+00 -1.095850995590E+00
 -1.558351479114E-01 -5.334694291207E-01  4.377095067264E+00
 -4.411180153569E+00 -5.129138496885E-01  2.290599907567E+00
  4.326802305851E+00 -5.233830042920E+00 -8.466966949183E-01
  2.025193697747E+00 -4.112072918825E+00  2.669654497440E+00
 -3.052861268976E+00 -3.179340501230E+00  2.434567656225E+00
 -5.198138892071E-01  3.706496679070E+00  2.576253049215E-01
  4.429998116052E+00 -1.576169050941E+00 -3.020503710737E-01
 -5.506987883131E+00  3.187812005498E-01 -3.709798350000E+00
  2.382552191626E+00 -3.821796790302E+00 -3.412994091771E-01
  7.069727561109E-02  1.843883997619E+00  2.406745488158E+00
  1.679607173303E+00 -4.195023856209E+00  3.509174961643E+00
  2.031583533418E+00  4.044177175163E+00 -6.869296485143E-01
 -3.802166341443E+00  9.054576294196E-02 -2.508410175033E+00
 -1.157734645868E+00  1.377036878779E+00 -4.349058677126E+00
  2.808640151186E+00 -3.783694698262E+00  1.915182615571E+00
 -1.783389540345E+00  2.265357513381E+00  2.564840890251E+00
  2.425229384079E+00  5.915373871119E+00 -2.587484826869E-01
  1.892472178681E+00 -2.410181577753E+00 -2.884745074590E+00
 -6.245532981197E-01 -1.530169565075E+00  4.868750579129E+00

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -2.384067796893E-02  8.234605184109E-02 -1.385749866459E-02

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">5.91638634926                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">2.79018179287                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">5.91638634926                                                                                       
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -8.916446955887E-03  1.109545654385E-03  1.422149801976E-04
  1.109542520386E-03 -8.802113393348E-03  6.514026491244E-04
  1.422205686016E-04  6.514080947288E-04 -9.747405782751E-03

    </matrix>
   </property>
   <propertyList title="Mulliken Population Analysis" dictRef="siesta:mulliken">
    <propertyList title="Unpolarized">
     <propertyList title="O_lyp">
      <property title="Orbital list" dictRef="siesta:mull_orb_list">
       <array delimiter=" " size="4" dataType="xsd:string">2s       2py     
        2pz      2px     
       </array>
      </property>
      <propertyList title="atom        1">
       <property title="Atomic Charge" dictRef="siesta:mull_atm_charge">
        <scalar dataType="xsd:double" units="siestaUnits:e">6.92882448800                                                                                       
        </scalar>
       </property>
       <property title="Orbital Charges" dictRef="siesta:mull_orb_charge">
        <array units="siestaUnits:e" size="4" dataType="xsd:double">
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.95055936564                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.92571323981                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.92923212131                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.93434116259                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.80388651345                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.97707722346                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.97661339599                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.90944960213                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.92268811408                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.86692804430                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.90042886968                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.96518242618                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.96676618175                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.91090742265                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.89844996159                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.93192263690                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.94452574497                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.96199431303                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.91016872776                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.90401626168                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.93985221378                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.90465890092                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.86920489440                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.81708015761                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.96323670115                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.83433122630                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.85020948769                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.85396060805                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.98824307063                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.93463253887                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">6.89764896195                                                                                       
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.566343636715                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.471298637969                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.537492427296                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.508207189107                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.540058959767                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.545967757360                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.557047443589                                                                                      
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  5.570474435889E-01

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        <scalar dataType="xsd:double" units="siestaUnits:e">0.526579725796                                                                                      
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  5.265797257964E-01

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        <scalar dataType="xsd:double" units="siestaUnits:e">0.552353094494                                                                                      
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  5.523530944940E-01

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        <scalar dataType="xsd:double" units="siestaUnits:e">0.478892245684                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.571477914369                                                                                      
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  5.714779143685E-01

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        <scalar dataType="xsd:double" units="siestaUnits:e">0.601079707873                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.523199390724                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.494081561966                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.550025098053                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.523879474503                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.501404581432                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.569496125742                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.552213970113                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.503340337394                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.547921250086                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.604834695487                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.552649413463                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.520456761809                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.508066946213                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.534722342925                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.507756168152                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.540237383329                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.539737070077                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.565033273378                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.532954977740                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.550785724956                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.520811824591                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.521220156377                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.520956491936                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.495894303190                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.537246615351                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.508819854473                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.584319786015                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.532107355135                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.612775013808                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.461125966558                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.578713863651                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.540226324427                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.543500123558                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.557988315359                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.579602807036                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.560634742995                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.608878995812                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.608677026670                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.501372381786                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.504099151684                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.664964133961                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.489914293977                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.601627079049                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.553683101522                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.568708295811                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.565750064221                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.512404075244                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.532811886359                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.514950676147                                                                                      
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        <scalar dataType="xsd:double" units="siestaUnits:e">0.561736433249                                                                                      
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       <property title="Orbital Charges" dictRef="siesta:mull_orb_charge">
        <array units="siestaUnits:e" size="1" dataType="xsd:double">
  5.617364332488E-01

        </array>
       </property>
      </propertyList>
      <propertyList title="atom       95">
       <property title="Atomic Charge" dictRef="siesta:mull_atm_charge">
        <scalar dataType="xsd:double" units="siestaUnits:e">0.552958404919                                                                                      
        </scalar>
       </property>
       <property title="Orbital Charges" dictRef="siesta:mull_orb_charge">
        <array units="siestaUnits:e" size="1" dataType="xsd:double">
  5.529584049187E-01

        </array>
       </property>
      </propertyList>
      <propertyList title="atom       96">
       <property title="Atomic Charge" dictRef="siesta:mull_atm_charge">
        <scalar dataType="xsd:double" units="siestaUnits:e">0.549190589257                                                                                      
        </scalar>
       </property>
       <property title="Orbital Charges" dictRef="siesta:mull_orb_charge">
        <array units="siestaUnits:e" size="1" dataType="xsd:double">
  5.491905892570E-01

        </array>
       </property>
      </propertyList>
     </propertyList>
     <property title="Total Charge" dictRef="siesta:mull_total_charge">
      <scalar dataType="xsd:double" units="siestaUnits:e">256.000000000                                                                                       
      </scalar>
     </property>
    </propertyList>
   </propertyList>
  </module>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e001"
     x3="    0.19000000                               "
     y3="    3.68000000                               "
     z3="    6.47000000                               " />
    <atom elementType="H" id="a2" ref="siesta:e002"
     x3="   -0.63000000                               "
     y3="    4.11000000                               "
     z3="    6.86000000                               " />
    <atom elementType="H" id="a3" ref="siesta:e002"
     x3="   -0.09000000                               "
     y3="    2.95000000                               "
     z3="    5.84000000                               " />
    <atom elementType="O" id="a4" ref="siesta:e001"
     x3="    1.49000000                               "
     y3="    7.03000000                               "
     z3="    7.17000000                               " />
    <atom elementType="H" id="a5" ref="siesta:e002"
     x3="    2.06000000                               "
     y3="    7.81000000                               "
     z3="    6.92000000                               " />
    <atom elementType="H" id="a6" ref="siesta:e002"
     x3="    0.89000000                               "
     y3="    7.29000000                               "
     z3="    7.93000000                               " />
    <atom elementType="O" id="a7" ref="siesta:e001"
     x3="    6.85000000                               "
     y3="    0.26000000                               "
     z3="    6.65000000                               " />
    <atom elementType="H" id="a8" ref="siesta:e002"
     x3="    7.54000000                               "
     y3="    0.10000000                               "
     z3="    7.35000000                               " />
    <atom elementType="H" id="a9" ref="siesta:e002"
     x3="    6.12000000                               "
     y3="    0.83000000                               "
     z3="    7.03000000                               " />
    <atom elementType="O" id="a10" ref="siesta:e001"
     x3="    6.06000000                               "
     y3="    9.64000000                               "
     z3="    1.23000000                               " />
    <atom elementType="H" id="a11" ref="siesta:e002"
     x3="    6.13000000                               "
     y3="   10.48000000                               "
     z3="    0.69000000                               " />
    <atom elementType="H" id="a12" ref="siesta:e002"
     x3="    6.52000000                               "
     y3="    9.77000000                               "
     z3="    2.11000000                               " />
    <atom elementType="O" id="a13" ref="siesta:e001"
     x3="    5.98000000                               "
     y3="    7.29000000                               "
     z3="    2.70000000                               " />
    <atom elementType="H" id="a14" ref="siesta:e002"
     x3="    6.22000000                               "
     y3="    7.98000000                               "
     z3="    2.02000000                               " />
    <atom elementType="H" id="a15" ref="siesta:e002"
     x3="    5.20000000                               "
     y3="    7.62000000                               "
     z3="    3.24000000                               " />
    <atom elementType="O" id="a16" ref="siesta:e001"
     x3="    0.05000000                               "
     y3="    4.10000000                               "
     z3="    2.56000000                               " />
    <atom elementType="H" id="a17" ref="siesta:e002"
     x3="   -0.72000000                               "
     y3="    4.44000000                               "
     z3="    3.10000000                               " />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="   -0.29000000                               "
     y3="    3.59000000                               "
     z3="    1.77000000                               " />
    <atom elementType="O" id="a19" ref="siesta:e001"
     x3="    0.55000000                               "
     y3="    7.01000000                               "
     z3="    4.29000000                               " />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="    0.81000000                               "
     y3="    6.97000000                               "
     z3="    5.25000000                               " />
    <atom elementType="H" id="a21" ref="siesta:e002"
     x3="   -0.30000000                               "
     y3="    6.50000000                               "
     z3="    4.15000000                               " />
    <atom elementType="O" id="a22" ref="siesta:e001"
     x3="    5.50000000                               "
     y3="    1.96000000                               "
     z3="    8.85000000                               " />
    <atom elementType="H" id="a23" ref="siesta:e002"
     x3="    5.45000000                               "
     y3="    1.91000000                               "
     z3="    9.85000000                               " />
    <atom elementType="H" id="a24" ref="siesta:e002"
     x3="    5.52000000                               "
     y3="    2.92000000                               "
     z3="    8.56000000                               " />
    <atom elementType="O" id="a25" ref="siesta:e001"
     x3="    3.82000000                               "
     y3="    7.00000000                               "
     z3="    4.80000000                               " />
    <atom elementType="H" id="a26" ref="siesta:e002"
     x3="    4.27000000                               "
     y3="    6.10000000                               "
     z3="    4.77000000                               " />
    <atom elementType="H" id="a27" ref="siesta:e002"
     x3="    2.88000000                               "
     y3="    6.89000000                               "
     z3="    5.13000000                               " />
    <atom elementType="O" id="a28" ref="siesta:e001"
     x3="    9.22000000                               "
     y3="    5.03000000                               "
     z3="    8.99000000                               " />
    <atom elementType="H" id="a29" ref="siesta:e002"
     x3="    8.97000000                               "
     y3="    4.94000000                               "
     z3="    8.03000000                               " />
    <atom elementType="H" id="a30" ref="siesta:e002"
     x3="    9.70000000                               "
     y3="    4.21000000                               "
     z3="    9.30000000                               " />
    <atom elementType="O" id="a31" ref="siesta:e001"
     x3="    5.39000000                               "
     y3="    0.64000000                               "
     z3="    5.12000000                               " />
    <atom elementType="H" id="a32" ref="siesta:e002"
     x3="    4.58000000                               "
     y3="    0.65000000                               "
     z3="    5.70000000                               " />
    <atom elementType="H" id="a33" ref="siesta:e002"
     x3="    5.42000000                               "
     y3="    1.47000000                               "
     z3="    4.57000000                               " />
    <atom elementType="O" id="a34" ref="siesta:e001"
     x3="    5.61000000                               "
     y3="    2.22000000                               "
     z3="    1.61000000                               " />
    <atom elementType="H" id="a35" ref="siesta:e002"
     x3="    5.99000000                               "
     y3="    1.38000000                               "
     z3="    1.98000000                               " />
    <atom elementType="H" id="a36" ref="siesta:e002"
     x3="    4.73000000                               "
     y3="    2.41000000                               "
     z3="    2.05000000                               " />
    <atom elementType="O" id="a37" ref="siesta:e001"
     x3="    7.05000000                               "
     y3="    0.64000000                               "
     z3="    3.68000000                               " />
    <atom elementType="H" id="a38" ref="siesta:e002"
     x3="    6.91000000                               "
     y3="    0.71000000                               "
     z3="    4.67000000                               " />
    <atom elementType="H" id="a39" ref="siesta:e002"
     x3="    7.89000000                               "
     y3="    0.13000000                               "
     z3="    3.50000000                               " />
    <atom elementType="O" id="a40" ref="siesta:e001"
     x3="    5.66000000                               "
     y3="    5.37000000                               "
     z3="    8.65000000                               " />
    <atom elementType="H" id="a41" ref="siesta:e002"
     x3="    5.78000000                               "
     y3="    6.03000000                               "
     z3="    7.91000000                               " />
    <atom elementType="H" id="a42" ref="siesta:e002"
     x3="    6.12000000                               "
     y3="    5.71000000                               "
     z3="    9.48000000                               " />
    <atom elementType="O" id="a43" ref="siesta:e001"
     x3="    2.23000000                               "
     y3="    5.25000000                               "
     z3="    2.75000000                               " />
    <atom elementType="H" id="a44" ref="siesta:e002"
     x3="    2.36000000                               "
     y3="    4.41000000                               "
     z3="    3.29000000                               " />
    <atom elementType="H" id="a45" ref="siesta:e002"
     x3="    1.94000000                               "
     y3="    5.99000000                               "
     z3="    3.35000000                               " />
    <atom elementType="O" id="a46" ref="siesta:e001"
     x3="    7.32000000                               "
     y3="    6.34000000                               "
     z3="    0.78000000                               " />
    <atom elementType="H" id="a47" ref="siesta:e002"
     x3="    7.91000000                               "
     y3="    6.08000000                               "
     z3="    0.02000000                               " />
    <atom elementType="H" id="a48" ref="siesta:e002"
     x3="    7.04000000                               "
     y3="    7.30000000                               "
     z3="    0.67000000                               " />
    <atom elementType="O" id="a49" ref="siesta:e001"
     x3="    3.07000000                               "
     y3="    0.63000000                               "
     z3="    6.18000000                               " />
    <atom elementType="H" id="a50" ref="siesta:e002"
     x3="    2.96000000                               "
     y3="    1.57000000                               "
     z3="    6.51000000                               " />
    <atom elementType="H" id="a51" ref="siesta:e002"
     x3="    3.02000000                               "
     y3="    0.00000000                               "
     z3="    6.95000000                               " />
    <atom elementType="O" id="a52" ref="siesta:e001"
     x3="    0.37000000                               "
     y3="    7.66000000                               "
     z3="    9.66000000                               " />
    <atom elementType="H" id="a53" ref="siesta:e002"
     x3="    0.52000000                               "
     y3="    7.87000000                               "
     z3="   10.62000000                               " />
    <atom elementType="H" id="a54" ref="siesta:e002"
     x3="    0.07000000                               "
     y3="    6.71000000                               "
     z3="    9.57000000                               " />
    <atom elementType="O" id="a55" ref="siesta:e001"
     x3="    3.19000000                               "
     y3="    8.10000000                               "
     z3="    9.49000000                               " />
    <atom elementType="H" id="a56" ref="siesta:e002"
     x3="    4.12000000                               "
     y3="    8.46000000                               "
     z3="    9.54000000                               " />
    <atom elementType="H" id="a57" ref="siesta:e002"
     x3="    3.13000000                               "
     y3="    7.25000000                               "
     z3="   10.01000000                               " />
    <atom elementType="O" id="a58" ref="siesta:e001"
     x3="    3.39000000                               "
     y3="    5.09000000                               "
     z3="    0.20000000                               " />
    <atom elementType="H" id="a59" ref="siesta:e002"
     x3="    2.87000000                               "
     y3="    4.26000000                               "
     z3="    0.03000000                               " />
    <atom elementType="H" id="a60" ref="siesta:e002"
     x3="    4.16000000                               "
     y3="    5.14000000                               "
     z3="   -0.44000000                               " />
    <atom elementType="O" id="a61" ref="siesta:e001"
     x3="    8.15000000                               "
     y3="    5.72000000                               "
     z3="    3.25000000                               " />
    <atom elementType="H" id="a62" ref="siesta:e002"
     x3="    8.22000000                               "
     y3="    4.83000000                               "
     z3="    2.79000000                               " />
    <atom elementType="H" id="a63" ref="siesta:e002"
     x3="    7.21000000                               "
     y3="    6.06000000                               "
     z3="    3.17000000                               " />
    <atom elementType="O" id="a64" ref="siesta:e001"
     x3="    4.73000000                               "
     y3="    5.00000000                               "
     z3="    1.91000000                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    5.34000000                               "
     y3="    5.80000000                               "
     z3="    1.95000000                               " />
    <atom elementType="H" id="a66" ref="siesta:e002"
     x3="    3.78000000                               "
     y3="    5.31000000                               "
     z3="    1.98000000                               " />
    <atom elementType="O" id="a67" ref="siesta:e001"
     x3="    3.16000000                               "
     y3="    8.55000000                               "
     z3="    3.09000000                               " />
    <atom elementType="H" id="a68" ref="siesta:e002"
     x3="    2.30000000                               "
     y3="    8.24000000                               "
     z3="    3.51000000                               " />
    <atom elementType="H" id="a69" ref="siesta:e002"
     x3="    3.12000000                               "
     y3="    8.41000000                               "
     z3="    2.10000000                               " />
    <atom elementType="O" id="a70" ref="siesta:e001"
     x3="    0.83000000                               "
     y3="    2.72000000                               "
     z3="    0.36000000                               " />
    <atom elementType="H" id="a71" ref="siesta:e002"
     x3="    0.78000000                               "
     y3="    2.71000000                               "
     z3="    1.36000000                               " />
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     x3="    0.00000000                               "
     y3="    2.31000000                               "
     z3="   -0.02000000                               " />
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     x3="    9.03000000                               "
     y3="    0.86000000                               "
     z3="    1.33000000                               " />
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     x3="    9.54000000                               "
     y3="    0.87000000                               "
     z3="    0.47000000                               " />
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     x3="    9.59000000                               "
     y3="    0.44000000                               "
     z3="    2.04000000                               " />
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     x3="    2.63000000                               "
     y3="    3.26000000                               "
     z3="    7.20000000                               " />
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     x3="    1.84000000                               "
     y3="    3.77000000                               "
     z3="    6.86000000                               " />
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     x3="    2.54000000                               "
     y3="    3.11000000                               "
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     x3="    9.16000000                               "
     y3="    9.10000000                               "
     z3="    2.91000000                               " />
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     x3="    9.79000000                               "
     y3="    9.48000000                               "
     z3="    2.23000000                               " />
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     x3="    9.56000000                               "
     y3="    8.27000000                               "
     z3="    3.30000000                               " />
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     x3="    0.72000000                               "
     y3="    1.66000000                               "
     z3="    3.18000000                               " />
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     x3="    0.55000000                               "
     y3="    2.49000000                               "
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     x3="    1.62000000                               "
     y3="    1.29000000                               "
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     x3="    2.39000000                               "
     y3="    3.25000000                               "
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     x3="    3.04000000                               "
     y3="    2.51000000                               "
     z3="    4.38000000                               " />
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     x3="    2.59000000                               "
     y3="    3.75000000                               "
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     x3="    5.94000000                               "
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     x3="    6.44000000                               "
     y3="    8.30000000                               "
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     x3="    5.06000000                               "
     y3="    7.47000000                               "
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     x3="    8.59000000                               "
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     x3="    9.13000000                               "
     y3="    8.87000000                               "
     z3="    9.09000000                               " />
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     x3="    8.27000000                               "
     y3="   10.25000000                               "
     z3="    9.27000000                               " />
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     x3="    4.28000000                               "
     y3="    4.24000000                               "
     z3="    5.20000000                               " />
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     x3="    4.58000000                               "
     y3="    3.52000000                               "
     z3="    4.58000000                               " />
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     x3="    3.89000000                               "
     y3="    3.84000000                               "
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   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  9.865000000000E+00  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
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   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  9.865000000000E+00

   </latticeVector>
  </lattice>
  <propertyList title="Eigenvalues">
   <property title="Fermi Energy" dictRef="siesta:E_Fermi">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-3.06955                                                                                            
    </scalar>
   </property>
   <property title="Number of k-points" dictRef="siesta:nkpoints">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">1
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   </property>
   <propertyList dictRef="siesta:kpt_band">
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    <property dictRef="siesta:eigenenergies">
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 -1.249846757494E+01 -1.234735877444E+01 -1.173923264140E+01 -1.167202226092E+01
 -1.165103195172E+01 -1.151948372296E+01 -1.136680863171E+01 -1.120162307149E+01
 -1.109861253488E+01 -1.106827278744E+01 -1.093571127987E+01 -1.084861855535E+01
 -1.078135372382E+01 -1.071400870481E+01 -1.068109808755E+01 -1.060015805275E+01
 -1.049177322389E+01 -1.047102597481E+01 -1.036751163958E+01 -1.029201973665E+01
 -1.024497828102E+01 -1.010691357751E+01 -1.001109441256E+01 -9.989482318056E+00
 -9.910225688426E+00 -9.874485043772E+00 -9.818495108263E+00 -9.758101328357E+00
 -9.627314244952E+00 -9.573201282155E+00 -9.515733009954E+00 -9.392949599673E+00
 -9.298526362935E+00 -9.239775870022E+00 -9.215429441697E+00 -9.156459827104E+00
 -9.117804665198E+00 -8.979698493268E+00 -8.908397319568E+00 -8.824904681618E+00
 -8.792224544201E+00 -8.771525188642E+00 -8.726780102179E+00 -8.581066356811E+00
 -8.492229970308E+00 -8.391987800315E+00 -8.214949181580E+00 -8.189903505342E+00
 -8.136404697176E+00 -8.100375891343E+00 -8.055495658619E+00 -7.920060304009E+00
 -7.847826901447E+00 -7.784209648527E+00 -7.476205431655E+00 -7.377583142835E+00
 -7.320489672280E+00 -6.997720962123E+00 -6.796827454760E+00 -6.689730494313E+00
 -6.556362186718E+00 -6.367410685397E+00 -5.935335941552E+00 -4.204390295538E+00
 -8.906891419200E-01 -4.509005520519E-01 -2.408326674441E-01  1.061061808527E+00
  1.502641256106E+00  1.819705147563E+00  2.180096339594E+00  2.345663137123E+00
  3.165200482224E+00  3.224898428926E+00  3.333084146339E+00  3.461952555214E+00
  3.663124407007E+00  3.812433752183E+00  3.976143777807E+00  4.110952731661E+00
  4.310039795550E+00  4.346093328279E+00  4.482938534020E+00  4.660352821956E+00
  4.758385038849E+00  4.858145037886E+00  5.032004005440E+00  5.183559589047E+00
  5.217536413321E+00  5.283121985311E+00  5.435257003697E+00  5.482706556456E+00
  5.545008826140E+00  5.701540363768E+00  5.866488750130E+00  6.067677287629E+00
  6.217723088295E+00  6.262138581764E+00  6.345837443882E+00  6.460860465731E+00
  6.589701204802E+00  6.617013215368E+00  6.762888273446E+00  6.849383421567E+00
  7.026216702287E+00  7.156526667376E+00  7.207376924602E+00  7.260977791460E+00
  7.297687481361E+00  7.510077600733E+00  7.619801273248E+00  7.877759491868E+00
  7.927455918493E+00  8.003248929958E+00  8.192881564592E+00  8.197919500856E+00
  8.883106239742E+00  9.015949719529E+00  9.070390715498E+00  9.140643113547E+00
  9.194184675412E+00  9.391642353367E+00  9.641249728336E+00  9.722997342322E+00
  1.057370166095E+01  1.065515100410E+01  1.087117466879E+01  1.297444323590E+01

     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-3849.492728                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Eions">
    <scalar dataType="xsd:double" units="siestaUnits:eV">26107.343322                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ena">
    <scalar dataType="xsd:double" units="siestaUnits:eV">6263.878119                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">10808.713274                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-1753.204354                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Eldau">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:DEna">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-581.088031                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Eso">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:DUscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">109.148657                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:DUext">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Enegf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Exc">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-3669.448846                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ecorrec">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Emad">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Emeta">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Emm">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Ekinion">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:EharrsK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.344503                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.344503                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.344503                                                                                       
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-3849.4927279                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">10808.7132743                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">7785.8302333                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Eldau">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Eso">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:DUext">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Enegf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Exc">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-3669.4488460                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-25568.4361477                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-4286.0030169                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:Ekinion">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Etot">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-14929.3445030                                                                                      
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Force Summary">
  <!--Output: matrix fa(1:3,1:na_u)-->
   <property dictRef="siesta:forces">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa" columns="96" rows="3" dataType="xsd:double">
  4.120328240343E+00  1.466593787068E+00  1.461569919551E+00
 -3.151794083881E+00  1.396634238469E+00  7.006935034135E-01
 -8.887010052940E-01 -3.296583603745E+00 -3.165340623919E+00
 -5.491467172212E-01 -4.590304621236E+00 -3.617973451455E+00
  2.783645848503E+00  3.420486582410E+00 -4.843447229315E-01
 -1.959229789807E+00  1.343632878204E+00  3.649164082487E+00
  1.439223916416E+00 -1.873340216799E+00 -3.448135531729E+00
  3.424127197071E+00 -1.045890419917E+00  3.383822297967E+00
 -2.735335477767E+00  2.162249356480E+00  1.746811411752E+00
 -2.067391659455E+00 -5.097053895944E+00 -2.512350531055E+00
  5.456046131274E-01  2.315812585370E+00 -2.938608189980E+00
  2.435272828581E+00  6.170477129625E-01  5.081177057691E+00
  2.198755518683E+00 -4.320491109083E+00  8.444868713297E-01
  7.882790304895E-01  3.091998570556E+00 -2.545884326101E+00
 -3.657913540258E+00  1.595718944387E+00  2.758982902984E+00
  4.759772801224E+00 -5.506914846928E-01  3.671470272658E-01
 -9.446083079730E-03  1.037454083245E-01  3.593809771356E+00
 -2.723154754536E+00 -9.239131176355E-01 -3.506547983853E+00
  2.817539974441E+00  2.831534591233E+00 -3.959053175591E+00
  1.058060383288E+00 -2.604573231451E-02  5.123382801010E+00
 -4.288578413976E+00 -2.806210351659E+00 -1.208529543231E+00
  1.669226299849E-01 -4.183020546336E+00 -4.178035415388E+00
 -4.674969444291E-01  8.865796782723E-01  4.458941000804E+00
  1.511033566503E-01  4.264322512374E+00 -9.154690913730E-01
  2.349551620486E+00  3.732000726130E+00 -1.118222542873E-01
  1.738675016596E+00 -4.422648519184E+00 -4.809178614450E-02
 -3.483253020810E+00 -6.087307031063E-01  1.279866085059E+00
 -1.312161045858E+00  4.577072011165E+00  2.876442391585E+00
 -1.263731682626E+00  1.603251221236E-01 -3.804201682451E+00
  2.733086688769E+00 -3.516064830581E+00  1.739662675101E+00
  6.566485999337E-01 -1.728102153313E+00 -6.380726455684E-01
 -3.904034758157E+00 -5.930683676695E-01  2.074838494521E+00
 -2.287513802297E-01  3.118663732211E+00 -2.628881877428E+00
  1.342482497514E+00  3.071178141789E+00 -3.681498658295E+00
  1.843935559791E+00 -3.031021274063E+00  3.411287113361E+00
 -3.370330881698E+00  1.679180503262E+00  1.645570225846E+00
 -1.174798723322E+00  2.028238900884E+00 -5.049503453096E+00
 -5.475307998466E-01 -7.078930897617E-01  3.964895835942E+00
  3.710521563135E+00 -1.877154035650E+00 -7.023157856221E-01
 -2.401091666595E+00 -4.617564317621E+00 -5.178591984431E-02
  4.524139169368E-01  3.464676790214E+00 -4.215024382759E+00
  1.827122164858E+00  9.602782437801E-01  3.812152740812E+00
  1.655322525609E+00  8.901678032693E-01 -4.770598448366E+00
 -2.704972094926E-02 -3.214969762636E+00  2.141715964682E+00
 -1.717970067260E+00  2.947701341321E+00  2.400592150267E+00
 -1.823547052496E+00 -2.404671249097E+00  2.857492588817E+00
  3.211560781628E+00 -1.551530289350E+00 -3.330297743607E+00
 -8.595794033001E-01  3.914139821778E+00 -3.932506174845E-01
  6.165336658963E-01 -1.208289076446E+00 -4.363101431970E+00
 -1.197852939282E+00  4.634863433104E+00  1.913610224090E+00
 -3.324492821159E-01 -3.003192469316E+00  3.592586815722E+00
 -3.817149912106E-01  3.647853129692E+00 -3.916927311395E+00
  1.098139081205E+00  6.116252512188E-01  4.234525314034E+00
 -1.292625599035E+00 -4.998223043080E+00 -2.715395319674E-01
 -3.763201299681E+00  3.032304019898E+00 -2.163012727846E+00
  4.298694664097E+00  1.617985982387E+00  1.750135957909E-01
 -4.170757950768E-01 -4.860741636202E+00  1.933452757623E+00
 -3.473670669908E+00  3.732556344706E+00  8.136270064610E-01
 -2.438608624373E+00 -3.298208440499E+00 -4.599379891736E-01
  3.777030074524E+00  8.776970758883E-02 -2.790020738120E+00
  3.901814706232E+00  2.339246314985E+00  3.629955578862E+00
 -3.353820716742E+00 -1.747260429840E+00 -3.214808938328E+00
 -4.643038155071E+00  2.400514986207E+00 -7.026749639766E-01
  3.557255129563E+00 -4.435349752448E+00  1.802115485540E+00
  2.269657101444E+00  2.561658173558E+00  4.052863452974E-01
 -3.852664407899E+00  9.690322109676E-01  1.934583248679E-01
  3.151992816231E+00  2.951194374984E+00  1.509023196974E+00
 -3.224610906896E+00 -1.457756219390E+00  1.841959356348E+00
 -1.741564706688E-01 -6.134556192883E-01 -4.519936250623E+00
  3.739397300631E+00  2.403720557252E+00 -4.023397465648E+00
  8.042132613792E-01 -2.284960690443E-01  3.328165418483E+00
 -3.463744558047E+00 -1.751310334757E+00 -1.680604754532E+00
 -5.319881395773E+00  3.468597879340E+00 -2.347558557134E+00
  2.355138161147E+00 -5.585680997751E-01 -3.560936048934E+00
  1.007214754746E+00  5.916386349265E+00  1.772057071499E+00
  4.638311173273E+00 -2.031587756726E+00 -2.923773442116E+00
 -4.566309196745E+00  2.173469192560E+00 -1.095850995590E+00
 -1.558351479114E-01 -5.334694291207E-01  4.377095067264E+00
 -4.411180153569E+00 -5.129138496885E-01  2.290599907567E+00
  4.326802305851E+00 -5.233830042920E+00 -8.466966949183E-01
  2.025193697747E+00 -4.112072918825E+00  2.669654497440E+00
 -3.052861268976E+00 -3.179340501230E+00  2.434567656225E+00
 -5.198138892071E-01  3.706496679070E+00  2.576253049215E-01
  4.429998116052E+00 -1.576169050941E+00 -3.020503710737E-01
 -5.506987883131E+00  3.187812005498E-01 -3.709798350000E+00
  2.382552191626E+00 -3.821796790302E+00 -3.412994091771E-01
  7.069727561109E-02  1.843883997619E+00  2.406745488158E+00
  1.679607173303E+00 -4.195023856209E+00  3.509174961643E+00
  2.031583533418E+00  4.044177175163E+00 -6.869296485143E-01
 -3.802166341443E+00  9.054576294196E-02 -2.508410175033E+00
 -1.157734645868E+00  1.377036878779E+00 -4.349058677126E+00
  2.808640151186E+00 -3.783694698262E+00  1.915182615571E+00
 -1.783389540345E+00  2.265357513381E+00  2.564840890251E+00
  2.425229384079E+00  5.915373871119E+00 -2.587484826869E-01
  1.892472178681E+00 -2.410181577753E+00 -2.884745074590E+00
 -6.245532981197E-01 -1.530169565075E+00  4.868750579129E+00

    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -2.384067796893E-02  8.234605184109E-02 -1.385749866459E-02

    </array>
   </property>
  </propertyList>
  <property dictRef="siesta:stress">
  <!--In matrix, row (first) index is fastest-->
   <matrix units="siestaUnits:eV_Ang__3" columns="3" rows="3"
    dataType="xsd:double">
 -1.213153939924E-01  1.509625626444E-02  1.934948577573E-03
  1.509621362386E-02 -1.197597944072E-01  8.862854163456E-03
  1.935024612280E-03  8.862928255261E-03 -1.326212535989E-01

   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property title="cell volume" dictRef="siesta:cellvol">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">960.044289625                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Solid" dictRef="siesta:pressSol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">199.578059743                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">90.7532887346                                                                                       
    </scalar>
   </property>
  </propertyList>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T14-01-59" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
