<?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">2025-07-18T10:51:27.000</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="1.20196082"
                        xFract="0.1349744"
                        y3="0.69151292"
                        yFract="0.13376537"
                        z3="6.18013488"
                        zFract="0.24879837"/>
                  <atom elementType="Ag"
                        id="a10"
                        x3="2.69902567"
                        xFract="0.13540304"
                        y3="3.29304511"
                        yFract="0.63700241"
                        z3="6.35979477"
                        zFract="0.24863026"/>
                  <atom elementType="Ag"
                        id="a11"
                        x3="4.20184188"
                        xFract="0.63799254"
                        y3="0.69313385"
                        yFract="0.13407892"
                        z3="6.35884908"
                        zFract="0.24859656"/>
                  <atom elementType="Ag"
                        id="a12"
                        x3="5.68051004"
                        xFract="0.6365969"
                        y3="3.28157491"
                        yFract="0.63478363"
                        z3="6.52184513"
                        zFract="0.24781181"/>
                  <atom elementType="Ag"
                        id="a13"
                        x3="2.56820841"
                        xFract="0.28824717"
                        y3="1.47910263"
                        yFract="0.28611571"
                        z3="8.63611478"
                        zFract="0.34470305"/>
                  <atom elementType="Ag"
                        id="a14"
                        x3="4.00352302"
                        xFract="0.27801379"
                        y3="4.08379561"
                        yFract="0.78996417"
                        z3="8.91752627"
                        zFract="0.34884728"/>
                  <atom elementType="Ag"
                        id="a15"
                        x3="5.54200358"
                        xFract="0.79228635"
                        y3="1.42471874"
                        yFract="0.27559576"
                        z3="8.91687477"
                        zFract="0.34882206"/>
                  <atom elementType="Ag"
                        id="a16"
                        x3="7.07904905"
                        xFract="0.79322036"
                        y3="4.09060149"
                        yFract="0.79128069"
                        z3="9.09641959"
                        zFract="0.34845591"/>
                  <atom elementType="O"
                        id="a17"
                        x3="5.47483692"
                        xFract="0.61385108"
                        y3="3.15961169"
                        yFract="0.61119122"
                        z3="10.2821812"
                        zFract="0.40232667"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" 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 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 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="1.20196082"
                        xFract="0.1349744"
                        y3="0.69151291"
                        yFract="0.13376537"
                        z3="6.18013478"
                        zFract="0.24879837"/>
                  <atom elementType="Ag"
                        id="a10"
                        x3="2.69902568"
                        xFract="0.13540304"
                        y3="3.2930451"
                        yFract="0.63700241"
                        z3="6.35979489"
                        zFract="0.24863026"/>
                  <atom elementType="Ag"
                        id="a11"
                        x3="4.2018419"
                        xFract="0.63799254"
                        y3="0.69313384"
                        yFract="0.13407892"
                        z3="6.35884911"
                        zFract="0.24859656"/>
                  <atom elementType="Ag"
                        id="a12"
                        x3="5.68051003"
                        xFract="0.6365969"
                        y3="3.2815749"
                        yFract="0.63478363"
                        z3="6.52184512"
                        zFract="0.24781181"/>
                  <atom elementType="Ag"
                        id="a13"
                        x3="2.5682084"
                        xFract="0.28824717"
                        y3="1.47910264"
                        yFract="0.28611571"
                        z3="8.63611468"
                        zFract="0.34470305"/>
                  <atom elementType="Ag"
                        id="a14"
                        x3="4.00352303"
                        xFract="0.27801379"
                        y3="4.08379563"
                        yFract="0.78996417"
                        z3="8.91752625"
                        zFract="0.34884728"/>
                  <atom elementType="Ag"
                        id="a15"
                        x3="5.54200356"
                        xFract="0.79228635"
                        y3="1.42471874"
                        yFract="0.27559576"
                        z3="8.91687467"
                        zFract="0.34882206"/>
                  <atom elementType="Ag"
                        id="a16"
                        x3="7.07904904"
                        xFract="0.79322036"
                        y3="4.09060151"
                        yFract="0.79128069"
                        z3="9.09641966"
                        zFract="0.34845591"/>
                  <atom elementType="O"
                        id="a17"
                        x3="5.47483692"
                        xFract="0.61385108"
                        y3="3.15961167"
                        yFract="0.61119122"
                        z3="10.28218115"
                        zFract="0.40232667"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" 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 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 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">5</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">182.0000</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: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="25">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</array>
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                  <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 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 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>
         </module>
      </module>
   </module>
</module>
