<?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">6.2.0</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Jan21 (build Sep 03 2021 22:41:43) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-11-24T14:37:59.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</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>
               <atomArray>
                  <atom elementType="Ag"
                        id="a1"
                        x3="3.0014634"
                        xFract="0.336046"
                        y3="1.73722206"
                        yFract="0.336046"
                        z3="1.46751343"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a2"
                        x3="4.4863594"
                        xFract="0.336046"
                        y3="4.32202006"
                        yFract="0.836046"
                        z3="1.64994543"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a3"
                        x3="5.9824194"
                        xFract="0.836046"
                        y3="1.73722206"
                        yFract="0.336046"
                        z3="1.64994543"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a4"
                        x3="7.4673154"
                        xFract="0.836046"
                        y3="4.32202006"
                        yFract="0.836046"
                        z3="1.83237743"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a5"
                        x3="4.34121007"
                        xFract="0.486045"
                        y3="2.51265629"
                        yFract="0.486045"
                        z3="4.0215544"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a6"
                        x3="5.82610607"
                        xFract="0.486045"
                        y3="5.09745429"
                        yFract="0.986045"
                        z3="4.2039864"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a7"
                        x3="7.32216607"
                        xFract="0.986045"
                        y3="2.51265629"
                        yFract="0.486045"
                        z3="4.2039864"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a8"
                        x3="8.80706207"
                        xFract="0.986045"
                        y3="5.09745429"
                        yFract="0.986045"
                        z3="4.3864184"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a9"
                        x3="1.19731689"
                        xFract="0.13405246"
                        y3="0.69299706"
                        yFract="0.13405246"
                        z3="6.25465565"
                        zFract="0.25185625"/>
                  <atom elementType="Ag"
                        id="a10"
                        x3="2.70412122"
                        xFract="0.13792413"
                        y3="3.27575105"
                        yFract="0.63365707"
                        z3="6.33221469"
                        zFract="0.24751435"/>
                  <atom elementType="Ag"
                        id="a11"
                        x3="4.18741367"
                        xFract="0.63365707"
                        y3="0.71301203"
                        yFract="0.13792413"
                        z3="6.33221469"
                        zFract="0.24751435"/>
                  <atom elementType="Ag"
                        id="a12"
                        x3="5.66036505"
                        xFract="0.63373854"
                        y3="3.27617222"
                        yFract="0.63373854"
                        z3="6.51508095"
                        zFract="0.24759337"/>
                  <atom elementType="Ag"
                        id="a13"
                        x3="2.49937767"
                        xFract="0.27983212"
                        y3="1.44661901"
                        yFract="0.27983212"
                        z3="8.74541222"
                        zFract="0.34939344"/>
                  <atom elementType="Ag"
                        id="a14"
                        x3="4.01817008"
                        xFract="0.27977547"
                        y3="4.09100932"
                        yFract="0.79135958"
                        z3="8.94247105"
                        zFract="0.34982057"/>
                  <atom elementType="Ag"
                        id="a15"
                        x3="5.54889113"
                        xFract="0.79135958"
                        y3="1.44632615"
                        yFract="0.27977547"
                        z3="8.94247105"
                        zFract="0.34982057"/>
                  <atom elementType="Ag"
                        id="a16"
                        x3="7.01226929"
                        xFract="0.78509871"
                        y3="4.05864315"
                        yFract="0.78509871"
                        z3="8.92568463"
                        zFract="0.34168518"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.92858276"
                        xFract="0.43984695"
                        y3="2.27383103"
                        yFract="0.43984695"
                        z3="10.29312249"
                        zFract="0.40792871"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="OAg16">
                  <atomArray count="1 16" elementType="O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1741.8905999999995</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</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>
               <atomArray>
                  <atom elementType="Ag"
                        id="a1"
                        x3="3.0014634"
                        xFract="0.336046"
                        y3="1.73722206"
                        yFract="0.336046"
                        z3="1.46751343"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a2"
                        x3="4.4863594"
                        xFract="0.336046"
                        y3="4.32202006"
                        yFract="0.836046"
                        z3="1.64994543"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a3"
                        x3="5.9824194"
                        xFract="0.836046"
                        y3="1.73722206"
                        yFract="0.336046"
                        z3="1.64994543"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a4"
                        x3="7.4673154"
                        xFract="0.836046"
                        y3="4.32202006"
                        yFract="0.836046"
                        z3="1.83237743"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a5"
                        x3="4.34121007"
                        xFract="0.486045"
                        y3="2.51265629"
                        yFract="0.486045"
                        z3="4.0215544"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a6"
                        x3="5.82610607"
                        xFract="0.486045"
                        y3="5.09745429"
                        yFract="0.986045"
                        z3="4.2039864"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a7"
                        x3="7.32216607"
                        xFract="0.986045"
                        y3="2.51265629"
                        yFract="0.486045"
                        z3="4.2039864"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a8"
                        x3="8.80706207"
                        xFract="0.986045"
                        y3="5.09745429"
                        yFract="0.986045"
                        z3="4.3864184"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a9"
                        x3="1.19731691"
                        xFract="0.13405246"
                        y3="0.69299707"
                        yFract="0.13405246"
                        z3="6.25465572"
                        zFract="0.25185625"/>
                  <atom elementType="Ag"
                        id="a10"
                        x3="2.7041212"
                        xFract="0.13792413"
                        y3="3.27575105"
                        yFract="0.63365707"
                        z3="6.33221461"
                        zFract="0.24751435"/>
                  <atom elementType="Ag"
                        id="a11"
                        x3="4.18741365"
                        xFract="0.63365707"
                        y3="0.71301201"
                        yFract="0.13792413"
                        z3="6.33221461"
                        zFract="0.24751435"/>
                  <atom elementType="Ag"
                        id="a12"
                        x3="5.6603651"
                        xFract="0.63373855"
                        y3="3.27617225"
                        yFract="0.63373855"
                        z3="6.51508105"
                        zFract="0.24759337"/>
                  <atom elementType="Ag"
                        id="a13"
                        x3="2.49937763"
                        xFract="0.27983212"
                        y3="1.44661899"
                        yFract="0.27983212"
                        z3="8.74541215"
                        zFract="0.34939344"/>
                  <atom elementType="Ag"
                        id="a14"
                        x3="4.01817008"
                        xFract="0.27977547"
                        y3="4.09100931"
                        yFract="0.79135958"
                        z3="8.94247103"
                        zFract="0.34982057"/>
                  <atom elementType="Ag"
                        id="a15"
                        x3="5.54889113"
                        xFract="0.79135958"
                        y3="1.44632616"
                        yFract="0.27977547"
                        z3="8.94247103"
                        zFract="0.34982057"/>
                  <atom elementType="Ag"
                        id="a16"
                        x3="7.01226926"
                        xFract="0.78509871"
                        y3="4.05864314"
                        yFract="0.78509871"
                        z3="8.9256847"
                        zFract="0.34168518"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.92858279"
                        xFract="0.43984695"
                        y3="2.27383105"
                        yFract="0.43984695"
                        z3="10.29312254"
                        zFract="0.40792871"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="OAg16">
                  <atomArray count="1 16" elementType="O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1741.8905999999995</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:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">183.0920</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: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 O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Ag O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">107.868 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 1</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
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