<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
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               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a61 a75" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a61 a70" order="S"/>
                  <bond atomRefs2="a62 a79" order="S"/>
                  <bond atomRefs2="a62 a72" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a76" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a78" order="S"/>
                  <bond atomRefs2="a63 a77" order="S"/>
                  <bond atomRefs2="a64 a79" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a64 a78" order="S"/>
               </bondArray>
               <formula concise="H16Ag64">
                  <atomArray count="16 64" elementType="H Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">6903.564799999995</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">720.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Ag 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Ag H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">107.868 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 16</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.39314194"
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                           yFract="0.91802338"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
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         </module>
      </module>
   </module>
</module>
