<?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">
                  <scalar dataType="xsd:string">05Apr23 (build May 28 2025 12:32:09) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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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>
               </crystal>
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                        yFract="0.16802275"
                        z3="1.46751306"
                        zFract="0.0500"/>
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                        yFract="0.16802275"
                        z3="1.64994506"
                        zFract="0.0500"/>
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                        xFract="0.16802275"
                        y3="4.32201747"
                        yFract="0.41802275"
                        z3="1.64994506"
                        zFract="0.0500"/>
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                        zFract="0.1500"/>
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                        yFract="0.49302275"
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                        zFract="0.1500"/>
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                        zFract="0.0500"/>
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                        yFract="0.66802275"
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                        zFract="0.0500"/>
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                        yFract="0.91802275"
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                        zFract="0.0500"/>
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                        y3="9.49161347"
                        yFract="0.91802275"
                        z3="2.19724106"
                        zFract="0.0500"/>
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                        zFract="0.1500"/>
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                        yFract="0.99302275"
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                        zFract="0.24879797"/>
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                        xFract="0.64510866"
                        y3="4.0367671"
                        yFract="0.39043352"
                        z3="9.37592486"
                        zFract="0.35262711"/>
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                        yFract="0.39130647"
                        z3="9.45298608"
                        zFract="0.34822917"/>
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                        yFract="0.66802275"
                        z3="2.19724106"
                        zFract="0.0500"/>
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                        y3="6.90681547"
                        yFract="0.66802275"
                        z3="2.37967306"
                        zFract="0.0500"/>
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                        yFract="0.91802275"
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                        zFract="0.0500"/>
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                        yFract="0.91802275"
                        z3="2.56210506"
                        zFract="0.0500"/>
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                        y3="7.68225487"
                        yFract="0.74302275"
                        z3="4.75128276"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
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                        yFract="0.74302275"
                        z3="4.93371476"
                        zFract="0.1500"/>
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                        y3="10.26705287"
                        yFract="0.99302275"
                        z3="4.93371476"
                        zFract="0.1500"/>
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                        y3="10.26705287"
                        yFract="0.99302275"
                        z3="5.11614676"
                        zFract="0.1500"/>
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                        y3="5.89031709"
                        yFract="0.56970768"
                        z3="6.93657683"
                        zFract="0.24988047"/>
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                        y3="5.8887837"
                        yFract="0.56955937"
                        z3="7.08874425"
                        zFract="0.2486433"/>
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                        yFract="0.81578212"
                        z3="7.09346864"
                        zFract="0.24880488"/>
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                        yFract="0.8179973"
                        z3="7.26639076"
                        zFract="0.2483999"/>
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                        yFract="0.64345277"
                        z3="9.55907302"
                        zFract="0.35257496"/>
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                        zFract="0.34621642"/>
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                        yFract="0.89452729"
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                        zFract="0.34680553"/>
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                        z3="9.78651162"
                        zFract="0.34703299"/>
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                        yFract="0.462484"
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                        zFract="0.38849973"/>
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                        yFract="0.7319214"
                        z3="10.19988766"
                        zFract="0.38924769"/>
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                        yFract="0.46727259"
                        z3="10.34826473"
                        zFract="0.38739051"/>
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                        yFract="0.73393699"
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                        zFract="0.3883888"/>
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                  <bond atomRefs2="a1 a2" order="S"/>
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                  <bond atomRefs2="a2 a6" order="S"/>
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                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
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                  <bond atomRefs2="a24 a55" order="S"/>
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                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
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                  <bond atomRefs2="a29 a30" order="S"/>
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                  <bond atomRefs2="a30 a65" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
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                  <bond atomRefs2="a32 a68" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
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                  <bond atomRefs2="a32 a61" order="S"/>
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                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
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                  <bond atomRefs2="a34 a37" order="S"/>
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                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
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                  <bond atomRefs2="a36 a50" order="S"/>
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                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
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                  <bond atomRefs2="a40 a58" order="S"/>
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                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
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                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
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                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
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                  <bond atomRefs2="a47 a61" order="S"/>
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                  <bond atomRefs2="a48 a62" order="S"/>
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                  <bond atomRefs2="a49 a50" order="S"/>
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                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
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                  <bond atomRefs2="a52 a55" order="S"/>
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                  <bond atomRefs2="a53 a60" order="S"/>
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                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
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                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
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                  <bond atomRefs2="a57 a58" order="S"/>
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                  <bond atomRefs2="a58 a62" order="S"/>
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                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a68" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
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                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
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               <formula concise="H4Ag64">
                  <atomArray count="4 64" elementType="H Ag"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">6903.564799999995</scalar>
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            <parameterList>
               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">708.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
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               <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>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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                  <array dictRef="cc:atomType" size="2">Ag H</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 4</array>
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         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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                     <bond atomRefs2="a36 a50" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Ag64">
                     <atomArray count="4 64" elementType="H Ag"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6903.564799999995</scalar>
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            </module>
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         <module dictRef="cc:finalization" id="finalization">
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="68">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68</array>
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                     <array dataType="xsd:double" dictRef="v:coefftotal" size="68">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-56.83426256</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-56.85313893</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-56.84055468</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.2892</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
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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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               <atomArray>
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                        x3="3.00145894"
                        xFract="0.16802275"
                        y3="1.73721947"
                        yFract="0.16802275"
                        z3="1.46751306"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a2"
                        x3="5.98241494"
                        xFract="0.41802275"
                        y3="1.73721947"
                        yFract="0.16802275"
                        z3="1.64994506"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a3"
                        x3="4.48635494"
                        xFract="0.16802275"
                        y3="4.32201747"
                        yFract="0.41802275"
                        z3="1.64994506"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a4"
                        x3="7.46731094"
                        xFract="0.41802275"
                        y3="4.32201747"
                        yFract="0.41802275"
                        z3="1.83237706"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a5"
                        x3="4.34121454"
                        xFract="0.24302275"
                        y3="2.51265887"
                        yFract="0.24302275"
                        z3="4.02155476"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a6"
                        x3="7.32217054"
                        xFract="0.49302275"
                        y3="2.51265887"
                        yFract="0.24302275"
                        z3="4.20398676"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a7"
                        x3="5.82611054"
                        xFract="0.24302275"
                        y3="5.09745687"
                        yFract="0.49302275"
                        z3="4.20398676"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a8"
                        x3="8.80706654"
                        xFract="0.49302275"
                        y3="5.09745687"
                        yFract="0.49302275"
                        z3="4.38641876"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a9"
                        x3="1.23108875"
                        xFract="0.07031994"
                        y3="0.68341996"
                        yFract="0.06609994"
                        z3="6.1803551"
                        zFract="0.24874618"/>
                  <atom elementType="Ag"
                        id="a10"
                        x3="4.20225505"
                        xFract="0.31979698"
                        y3="0.67723343"
                        yFract="0.06550158"
                        z3="6.35109486"
                        zFract="0.24830136"/>
                  <atom elementType="Ag"
                        id="a11"
                        x3="2.68016692"
                        xFract="0.06537364"
                        y3="3.30853494"
                        yFract="0.31999937"
                        z3="6.3455418"
                        zFract="0.24807198"/>
                  <atom elementType="Ag"
                        id="a12"
                        x3="5.71389488"
                        xFract="0.31981626"
                        y3="3.308185"
                        yFract="0.31996553"
                        z3="6.53973477"
                        zFract="0.24842148"/>
                  <atom elementType="Ag"
                        id="a13"
                        x3="2.56873957"
                        xFract="0.14405859"
                        y3="1.4813763"
                        yFract="0.14327776"
                        z3="8.67361715"
                        zFract="0.34623253"/>
                  <atom elementType="Ag"
                        id="a14"
                        x3="5.54134783"
                        xFract="0.3932176"
                        y3="1.48430077"
                        yFract="0.14356062"
                        z3="8.86378345"
                        zFract="0.34656557"/>
                  <atom elementType="Ag"
                        id="a15"
                        x3="4.05235419"
                        xFract="0.14422178"
                        y3="4.06055664"
                        yFract="0.39273443"
                        z3="8.8560345"
                        zFract="0.34624328"/>
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                        id="a16"
                        x3="7.02070797"
                        xFract="0.39452702"
                        y3="4.03228397"
                        yFract="0.38999991"
                        z3="9.07584431"
                        zFract="0.3478448"/>
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                        id="a17"
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                        xFract="0.16802275"
                        y3="6.90681547"
                        yFract="0.66802275"
                        z3="1.83237706"
                        zFract="0.0500"/>
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                        xFract="0.41802275"
                        y3="6.90681547"
                        yFract="0.66802275"
                        z3="2.01480906"
                        zFract="0.0500"/>
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                        x3="7.45614694"
                        xFract="0.16802275"
                        y3="9.49161347"
                        yFract="0.91802275"
                        z3="2.01480906"
                        zFract="0.0500"/>
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                        id="a20"
                        x3="10.43710294"
                        xFract="0.41802275"
                        y3="9.49161347"
                        yFract="0.91802275"
                        z3="2.19724106"
                        zFract="0.0500"/>
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                  <bond atomRefs2="a47 a67" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a65" order="S"/>
                  <bond atomRefs2="a48 a62" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a67" order="S"/>
                  <bond atomRefs2="a48 a58" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a68" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="H4Ag64">
                  <atomArray count="4 64" elementType="H Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">6903.564799999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
