<?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">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-10T14:29:03.000</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="7.0448973"
                        xFract="0.78668454"
                        y3="4.09898177"
                        yFract="0.79290176"
                        z3="9.03865326"
                        zFract="0.34616623"/>
                  <atom elementType="Ag"
                        id="a3"
                        x3="5.50023064"
                        xFract="0.78425978"
                        y3="1.43530369"
                        yFract="0.2776433"
                        z3="8.87134737"
                        zFract="0.34704892"/>
                  <atom elementType="Ag"
                        id="a4"
                        x3="4.06383758"
                        xFract="0.28659445"
                        y3="4.09973617"
                        yFract="0.79304769"
                        z3="8.85602797"
                        zFract="0.34615749"/>
                  <atom elementType="Ag"
                        id="a5"
                        x3="2.51941549"
                        xFract="0.28430844"
                        y3="1.43504387"
                        yFract="0.27759304"
                        z3="8.68907246"
                        zFract="0.34705537"/>
                  <atom elementType="Ag"
                        id="a6"
                        x3="5.66984886"
                        xFract="0.63512231"
                        y3="3.27832009"
                        yFract="0.63415402"
                        z3="6.52792392"
                        zFract="0.24809188"/>
                  <atom elementType="Ag"
                        id="a7"
                        x3="4.1570509"
                        xFract="0.63031079"
                        y3="0.69488665"
                        yFract="0.13441798"
                        z3="6.37698317"
                        zFract="0.24944796"/>
                  <atom elementType="Ag"
                        id="a8"
                        x3="1.17568215"
                        xFract="0.13022101"
                        y3="0.6950999"
                        yFract="0.13445923"
                        z3="6.1946953"
                        zFract="0.24945458"/>
                  <atom elementType="Ag"
                        id="a9"
                        x3="2.68883399"
                        xFract="0.13515678"
                        y3="3.27785989"
                        yFract="0.634065"
                        z3="6.3453823"
                        zFract="0.24808821"/>
                  <atom elementType="Ag"
                        id="a10"
                        x3="7.32216607"
                        xFract="0.986045"
                        y3="2.51265629"
                        yFract="0.486045"
                        z3="4.2039864"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a11"
                        x3="5.82610607"
                        xFract="0.486045"
                        y3="5.09745429"
                        yFract="0.986045"
                        z3="4.2039864"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a12"
                        x3="4.34121007"
                        xFract="0.486045"
                        y3="2.51265629"
                        yFract="0.486045"
                        z3="4.0215544"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a13"
                        x3="7.4673154"
                        xFract="0.836046"
                        y3="4.32202006"
                        yFract="0.836046"
                        z3="1.83237743"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a14"
                        x3="5.9824194"
                        xFract="0.836046"
                        y3="1.73722206"
                        yFract="0.336046"
                        z3="1.64994543"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a15"
                        x3="4.4863594"
                        xFract="0.336046"
                        y3="4.32202006"
                        yFract="0.836046"
                        z3="1.64994543"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a16"
                        x3="8.80706207"
                        xFract="0.986045"
                        y3="5.09745429"
                        yFract="0.986045"
                        z3="4.3864184"
                        zFract="0.1500"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.35086762"
                        xFract="0.618455"
                        y3="2.89603528"
                        yFract="0.56020534"
                        z3="11.03540768"
                        zFract="0.43383101"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.37011368"
                        xFract="0.11846272"
                        y3="2.8963069"
                        yFract="0.56025788"
                        z3="10.85314898"
                        zFract="0.4338372"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.52834463"
                        xFract="0.50384312"
                        y3="2.65369646"
                        yFract="0.51332763"
                        z3="10.57637696"
                        zFract="0.41746384"/>
                  <atom elementType="O"
                        id="a20"
                        x3="1.5478505"
                        xFract="0.00390173"
                        y3="2.65389218"
                        yFract="0.51336549"
                        z3="10.39337293"
                        zFract="0.417439"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
               </bondArray>
               <formula concise="H2O2Ag16">
                  <atomArray count="2 2 16" elementType="H O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1757.8899999999994</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="7.04489732"
                        xFract="0.78668454"
                        y3="4.09898175"
                        yFract="0.79290176"
                        z3="9.03865321"
                        zFract="0.34616623"/>
                  <atom elementType="Ag"
                        id="a3"
                        x3="5.50023068"
                        xFract="0.78425978"
                        y3="1.43530371"
                        yFract="0.2776433"
                        z3="8.87134727"
                        zFract="0.34704892"/>
                  <atom elementType="Ag"
                        id="a4"
                        x3="4.06383755"
                        xFract="0.28659444"
                        y3="4.09973617"
                        yFract="0.79304769"
                        z3="8.85602804"
                        zFract="0.34615749"/>
                  <atom elementType="Ag"
                        id="a5"
                        x3="2.51941548"
                        xFract="0.28430844"
                        y3="1.43504388"
                        yFract="0.27759304"
                        z3="8.68907256"
                        zFract="0.34705537"/>
                  <atom elementType="Ag"
                        id="a6"
                        x3="5.66984889"
                        xFract="0.63512231"
                        y3="3.2783201"
                        yFract="0.63415402"
                        z3="6.5279239"
                        zFract="0.24809188"/>
                  <atom elementType="Ag"
                        id="a7"
                        x3="4.15705088"
                        xFract="0.63031079"
                        y3="0.69488666"
                        yFract="0.13441798"
                        z3="6.37698322"
                        zFract="0.24944796"/>
                  <atom elementType="Ag"
                        id="a8"
                        x3="1.17568212"
                        xFract="0.13022101"
                        y3="0.69509988"
                        yFract="0.13445923"
                        z3="6.19469542"
                        zFract="0.24945459"/>
                  <atom elementType="Ag"
                        id="a9"
                        x3="2.68883396"
                        xFract="0.13515678"
                        y3="3.27785988"
                        yFract="0.634065"
                        z3="6.34538232"
                        zFract="0.24808821"/>
                  <atom elementType="Ag"
                        id="a10"
                        x3="7.32216607"
                        xFract="0.986045"
                        y3="2.51265629"
                        yFract="0.486045"
                        z3="4.2039864"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a11"
                        x3="5.82610607"
                        xFract="0.486045"
                        y3="5.09745429"
                        yFract="0.986045"
                        z3="4.2039864"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a12"
                        x3="4.34121007"
                        xFract="0.486045"
                        y3="2.51265629"
                        yFract="0.486045"
                        z3="4.0215544"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a13"
                        x3="7.4673154"
                        xFract="0.836046"
                        y3="4.32202006"
                        yFract="0.836046"
                        z3="1.83237743"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a14"
                        x3="5.9824194"
                        xFract="0.836046"
                        y3="1.73722206"
                        yFract="0.336046"
                        z3="1.64994543"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a15"
                        x3="4.4863594"
                        xFract="0.336046"
                        y3="4.32202006"
                        yFract="0.836046"
                        z3="1.64994543"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a16"
                        x3="8.80706207"
                        xFract="0.986045"
                        y3="5.09745429"
                        yFract="0.986045"
                        z3="4.3864184"
                        zFract="0.1500"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.3508676"
                        xFract="0.618455"
                        y3="2.89603526"
                        yFract="0.56020534"
                        z3="11.0354076"
                        zFract="0.43383101"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.37011368"
                        xFract="0.11846272"
                        y3="2.89630692"
                        yFract="0.56025788"
                        z3="10.85314911"
                        zFract="0.43383721"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.52834465"
                        xFract="0.50384312"
                        y3="2.65369646"
                        yFract="0.51332763"
                        z3="10.57637706"
                        zFract="0.41746384"/>
                  <atom elementType="O"
                        id="a20"
                        x3="1.54785048"
                        xFract="0.00390173"
                        y3="2.6538922"
                        yFract="0.51336549"
                        z3="10.39337303"
                        zFract="0.417439"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
               </bondArray>
               <formula concise="H2O2Ag16">
                  <atomArray count="2 2 16" elementType="H O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1757.8899999999994</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">0.1000</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">190.0000</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="3">PAW_PBE Ag 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Ag H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">107.868 1.000 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 1.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 2 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="60"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="1"
                          units="nonsi2:ev.angstrom-1">0.004077 -0.012063 0.064063 0.004892 0.004171 0.000130 0.005844 0.000060 -0.002728 0.006230 -0.003127 0.003886 0.005688 -0.000605 -0.004534 -0.000358 0.000773 -0.004329 0.000488 0.000887 0.000880 0.001467 -0.000136 -0.001857 0.002835 0.000669 -0.002550 -0.003686 -0.035415 -0.067040 -0.013845 0.029807 -0.087067 -0.003403 -0.035372 -0.066890 0.000779 0.016239 0.094486 0.004106 -0.012041 0.064047 0.000790 0.016253 0.094510 -0.013587 0.029517 -0.087165 0.005781 0.003467 0.000461 0.000329 0.001545 -0.003947 -0.002906 -0.004835 -0.000557 -0.005520 0.000207 0.006200</matrix>
               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <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="3.00146"
                           xFract="0.33604563"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
                           zFract="0.04999987"/>
                     <atom elementType="Ag"
                           id="a2"
                           x3="7.0449"
                           xFract="0.78668516"
                           y3="4.09898"
                           yFract="0.79290142"
                           z3="9.03865"
                           zFract="0.34616609"/>
                     <atom elementType="Ag"
                           id="a3"
                           x3="5.50023"
                           xFract="0.78426003"
                           y3="1.4353"
                           yFract="0.27764259"
                           z3="8.87135"
                           zFract="0.34704903"/>
                     <atom elementType="Ag"
                           id="a4"
                           x3="4.06384"
                           xFract="0.28659449"
                           y3="4.09974"
                           yFract="0.79304843"
                           z3="8.85603"
                           zFract="0.34615756"/>
                     <atom elementType="Ag"
                           id="a5"
                           x3="2.51942"
                           xFract="0.28430957"
                           y3="1.43504"
                           yFract="0.27759229"
                           z3="8.68907"
                           zFract="0.34705526"/>
                     <atom elementType="Ag"
                           id="a6"
                           x3="5.66985"
                           xFract="0.63512251"
                           y3="3.27832"
                           yFract="0.634154"
                           z3="6.52792"
                           zFract="0.24809172"/>
                     <atom elementType="Ag"
                           id="a7"
                           x3="4.15705"
                           xFract="0.63031032"
                           y3="0.69489"
                           yFract="0.13441863"
                           z3="6.37698"
                           zFract="0.24944783"/>
                     <atom elementType="Ag"
                           id="a8"
                           x3="1.17568"
                           xFract="0.13022064"
                           y3="0.6951"
                           yFract="0.13445925"
                           z3="6.1947"
                           zFract="0.24945478"/>
                     <atom elementType="Ag"
                           id="a9"
                           x3="2.68883"
                           xFract="0.1351561"
                           y3="3.27786"
                           yFract="0.63406502"
                           z3="6.34538"
                           zFract="0.24808813"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="7.32217"
                           xFract="0.9860453"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.20399"
                           zFract="0.15000013"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="5.82611"
                           xFract="0.48604607"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.20399"
                           zFract="0.15000014"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="4.34121"
                           xFract="0.48604463"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="7.46732"
                           xFract="0.83604678"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.83238"
                           zFract="0.05000009"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="5.98242"
                           xFract="0.8360463"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="4.48636"
                           xFract="0.33604611"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="8.80706"
                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.35087"
                           xFract="0.61845494"
                           y3="2.89604"
                           yFract="0.56020625"
                           z3="11.03541"
                           zFract="0.43383109"/>
                     <atom elementType="H"
                           id="a18"
                           x3="2.37011"
                           xFract="0.1184618"
                           y3="2.89631"
                           yFract="0.56025848"
                           z3="10.85315"
                           zFract="0.43383725"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.52834"
                           xFract="0.503842"
                           y3="2.6537"
                           yFract="0.51332831"
                           z3="10.57638"
                           zFract="0.41746397"/>
                     <atom elementType="O"
                           id="a20"
                           x3="1.54785"
                           xFract="0.00390186"
                           y3="2.65389"
                           yFract="0.51336507"
                           z3="10.39337"
                           zFract="0.41743888"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a20" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2O2Ag16">
                     <atomArray count="2 2 16" elementType="H O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">-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>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">-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>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">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>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">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">-31.92688068</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-31.93743028</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-31.93039721</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.7513</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <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="3.00146"
                        xFract="0.33604563"
                        y3="1.73722"
                        yFract="0.3360456"
                        z3="1.46751"
                        zFract="0.04999987"/>
                  <atom elementType="Ag"
                        id="a2"
                        x3="7.0449"
                        xFract="0.78668516"
                        y3="4.09898"
                        yFract="0.79290142"
                        z3="9.03865"
                        zFract="0.34616609"/>
                  <atom elementType="Ag"
                        id="a3"
                        x3="5.50023"
                        xFract="0.78426003"
                        y3="1.4353"
                        yFract="0.27764259"
                        z3="8.87135"
                        zFract="0.34704903"/>
                  <atom elementType="Ag"
                        id="a4"
                        x3="4.06384"
                        xFract="0.28659449"
                        y3="4.09974"
                        yFract="0.79304843"
                        z3="8.85603"
                        zFract="0.34615756"/>
                  <atom elementType="Ag"
                        id="a5"
                        x3="2.51942"
                        xFract="0.28430957"
                        y3="1.43504"
                        yFract="0.27759229"
                        z3="8.68907"
                        zFract="0.34705526"/>
                  <atom elementType="Ag"
                        id="a6"
                        x3="5.66985"
                        xFract="0.63512251"
                        y3="3.27832"
                        yFract="0.634154"
                        z3="6.52792"
                        zFract="0.24809172"/>
                  <atom elementType="Ag"
                        id="a7"
                        x3="4.15705"
                        xFract="0.63031032"
                        y3="0.69489"
                        yFract="0.13441863"
                        z3="6.37698"
                        zFract="0.24944783"/>
                  <atom elementType="Ag"
                        id="a8"
                        x3="1.17568"
                        xFract="0.13022064"
                        y3="0.6951"
                        yFract="0.13445925"
                        z3="6.1947"
                        zFract="0.24945478"/>
                  <atom elementType="Ag"
                        id="a9"
                        x3="2.68883"
                        xFract="0.1351561"
                        y3="3.27786"
                        yFract="0.63406502"
                        z3="6.34538"
                        zFract="0.24808813"/>
                  <atom elementType="Ag"
                        id="a10"
                        x3="7.32217"
                        xFract="0.9860453"
                        y3="2.51266"
                        yFract="0.48604572"
                        z3="4.20399"
                        zFract="0.15000013"/>
                  <atom elementType="Ag"
                        id="a11"
                        x3="5.82611"
                        xFract="0.48604607"
                        y3="5.09745"
                        yFract="0.98604417"
                        z3="4.20399"
                        zFract="0.15000014"/>
                  <atom elementType="Ag"
                        id="a12"
                        x3="4.34121"
                        xFract="0.48604463"
                        y3="2.51266"
                        yFract="0.48604572"
                        z3="4.02155"
                        zFract="0.14999981"/>
                  <atom elementType="Ag"
                        id="a13"
                        x3="7.46732"
                        xFract="0.83604678"
                        y3="4.32202"
                        yFract="0.83604599"
                        z3="1.83238"
                        zFract="0.05000009"/>
                  <atom elementType="Ag"
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                        x3="5.98242"
                        xFract="0.8360463"
                        y3="1.73722"
                        yFract="0.3360456"
                        z3="1.64995"
                        zFract="0.05000019"/>
                  <atom elementType="Ag"
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                        x3="4.48636"
                        xFract="0.33604611"
                        y3="4.32202"
                        yFract="0.83604599"
                        z3="1.64995"
                        zFract="0.05000019"/>
                  <atom elementType="Ag"
                        id="a16"
                        x3="8.80706"
                        xFract="0.98604507"
                        y3="5.09745"
                        yFract="0.98604417"
                        z3="4.38642"
                        zFract="0.15000008"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.35087"
                        xFract="0.61845494"
                        y3="2.89604"
                        yFract="0.56020625"
                        z3="11.03541"
                        zFract="0.43383109"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.37011"
                        xFract="0.1184618"
                        y3="2.89631"
                        yFract="0.56025848"
                        z3="10.85315"
                        zFract="0.43383725"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.52834"
                        xFract="0.503842"
                        y3="2.6537"
                        yFract="0.51332831"
                        z3="10.57638"
                        zFract="0.41746397"/>
                  <atom elementType="O"
                        id="a20"
                        x3="1.54785"
                        xFract="0.00390186"
                        y3="2.65389"
                        yFract="0.51336507"
                        z3="10.39337"
                        zFract="0.41743888"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
               </bondArray>
               <formula concise="H2O2Ag16">
                  <atomArray count="2 2 16" elementType="H O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1757.8899999999994</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
