<?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">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-08-30T18:40:23.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.796516001</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        zFract="0.0000"/>
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                        zFract="0.0000"/>
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                        xFract="0.3750"
                        y3="4.398258"
                        yFract="0.5000"
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                        zFract="0.0000"/>
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                        xFract="0.8750"
                        y3="4.398258"
                        yFract="0.5000"
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                        zFract="0.0000"/>
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                        xFract="0.1250"
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                        zFract="0.0000"/>
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                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        zFract="0.10366794"/>
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                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        xFract="0.2500"
                        y3="2.93217197"
                        yFract="0.33333333"
                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        xFract="0.5000"
                        y3="2.93217197"
                        yFract="0.33333333"
                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        xFract="0.7500"
                        y3="2.93217197"
                        yFract="0.33333333"
                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        id="a21"
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                        xFract="0.0000"
                        y3="5.86434403"
                        yFract="0.66666667"
                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        xFract="0.2500"
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                        xFract="0.5000"
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                        yFract="0.66666667"
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                        zFract="0.10366794"/>
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                        xFract="0.7500"
                        y3="5.86434403"
                        yFract="0.66666667"
                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        y3="1.46452298"
                        yFract="0.16648898"
                        z3="4.03018"
                        zFract="0.201509"/>
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                        xFract="0.37762997"
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                        yFract="0.16945245"
                        z3="3.9875942"
                        zFract="0.19937971"/>
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                        id="a27"
                        x3="7.42779453"
                        xFract="0.6333014"
                        y3="1.498064"
                        yFract="0.17030197"
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                        zFract="0.20200114"/>
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                        y3="1.45968955"
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                        zFract="0.20560463"/>
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                        z3="4.0013508"
                        zFract="0.20006754"/>
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                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a56" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a63" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a55 a62" order="S"/>
               </bondArray>
               <formula concise="C7H8Ag48">
                  <atomArray count="7 8 48" elementType="C H Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5261.748499999995</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">564.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</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>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</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 02Apr2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Ag C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">107.868 12.011 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 4.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">48 7 8</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="5">1 2 3 4 5</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-216.10550381</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-216.09303166</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-216.09926774</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.3217</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1319681E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.728688001</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.796516001</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        xFract="0.12500034"
                        y3="1.46609"
                        yFract="0.16666712"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a2"
                        x3="4.39826"
                        xFract="0.37500017"
                        y3="1.46609"
                        yFract="0.16666712"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a3"
                        x3="7.33043"
                        xFract="0.6250"
                        y3="1.46609"
                        yFract="0.16666712"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="10.2626"
                        xFract="0.87499983"
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                        yFract="0.16666712"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a5"
                        x3="1.46609"
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                        yFract="0.50000023"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
                        x3="4.39826"
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                        yFract="0.50000023"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
                        x3="10.2626"
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                        yFract="0.50000023"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a9"
                        x3="1.46609"
                        xFract="0.12500034"
                        y3="7.33043"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
                        x3="4.39826"
                        xFract="0.37500017"
                        y3="7.33043"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
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                        y3="7.33043"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a13"
                        x3="0.0000"
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.07336"
                        zFract="0.103668"/>
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                        id="a14"
                        x3="2.93217"
                        xFract="0.24999983"
                        y3="0.0000"
                        yFract="0.0000"
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                        zFract="0.103668"/>
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                        id="a15"
                        x3="5.86434"
                        xFract="0.49999966"
                        y3="0.0000"
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                        x3="0.0000"
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                        id="a25"
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                        zFract="0.205593"/>
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                        y3="1.47463"
                        yFract="0.16763796"
                        z3="4.11342"
                        zFract="0.205671"/>
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                        id="a27"
                        x3="7.33411"
                        xFract="0.62531376"
                        y3="1.47039"
                        yFract="0.16715595"
                        z3="4.11908"
                        zFract="0.205954"/>
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                        id="a28"
                        x3="10.25704"
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                        y3="1.46248"
                        yFract="0.16625673"
                        z3="4.12415"
                        zFract="0.2062075"/>
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                        id="a29"
                        x3="1.45096"
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                        y3="4.39608"
                        yFract="0.4997524"
                        z3="4.11128"
                        zFract="0.205564"/>
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                        id="a30"
                        x3="4.39976"
                        xFract="0.37512806"
                        y3="4.40741"
                        yFract="0.50104041"
                        z3="4.1237"
                        zFract="0.206185"/>
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                        x3="7.32759"
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                        zFract="0.2063005"/>
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                        xFract="0.37494816"
                        y3="7.32951"
                        yFract="0.83322875"
                        z3="4.12212"
                        zFract="0.206106"/>
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                        x3="7.33012"
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                        yFract="0.83368461"
                        z3="4.12352"
                        zFract="0.206176"/>
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                        zFract="0.206158"/>
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                  <bond atomRefs2="a20 a24" order="S"/>
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                  <bond atomRefs2="a21 a22" order="S"/>
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                  <bond atomRefs2="a22 a23" order="S"/>
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                  <bond atomRefs2="a23 a24" order="S"/>
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                  <bond atomRefs2="a27 a44" order="S"/>
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                  <bond atomRefs2="a31 a48" order="S"/>
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                  <bond atomRefs2="a31 a32" order="S"/>
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                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
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                  <bond atomRefs2="a33 a45" order="S"/>
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                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
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                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a56" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a63" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a55 a62" order="S"/>
               </bondArray>
               <formula concise="C7H8Ag48">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5261.748499999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
