<?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">5.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Feb16 (build Aug 31 2021 10:13:08) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">IFC91_ompi</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-09-30T21:03:37.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">35.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">35.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">35.0</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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                        id="a1"
                        x3="17.12940145"
                        xFract="0.48941147"
                        y3="16.53075935"
                        yFract="0.47230741"
                        z3="19.2916374"
                        zFract="0.55118964"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="17.1097325"
                        xFract="0.4888495"
                        y3="16.5432064"
                        yFract="0.47266304"
                        z3="21.93470125"
                        zFract="0.62670575"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="15.022917"
                        xFract="0.4292262"
                        y3="17.229086"
                        yFract="0.4922596"
                        z3="20.57852685"
                        zFract="0.58795791"/>
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                        id="a4"
                        x3="17.13003425"
                        xFract="0.48942955"
                        y3="18.7447176"
                        yFract="0.53556336"
                        z3="20.587672"
                        zFract="0.5882192"/>
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                        x3="19.2222212"
                        xFract="0.54920632"
                        y3="17.2089204"
                        yFract="0.49168344"
                        z3="20.6132283"
                        zFract="0.58894938"/>
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                        id="a6"
                        x3="18.40683915"
                        xFract="0.52590969"
                        y3="14.74476955"
                        yFract="0.42127913"
                        z3="20.61941385"
                        zFract="0.58912611"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="15.8116686"
                        xFract="0.45176196"
                        y3="14.75975095"
                        yFract="0.42170717"
                        z3="20.59810305"
                        zFract="0.58851723"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="17.1500"
                        xFract="0.4900"
                        y3="16.51755"
                        yFract="0.47193"
                        z3="16.6467"
                        zFract="0.47562"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="15.0444"
                        xFract="0.42984"
                        y3="17.21755"
                        yFract="0.49193"
                        z3="17.95885"
                        zFract="0.51311"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="17.15105"
                        xFract="0.49003"
                        y3="18.73235"
                        yFract="0.53521"
                        z3="17.96865"
                        zFract="0.51339"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="19.2423"
                        xFract="0.54978"
                        y3="17.19865"
                        yFract="0.49139"
                        z3="17.99735"
                        zFract="0.51421"/>
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                        id="a12"
                        x3="18.4282"
                        xFract="0.52652"
                        y3="14.73465"
                        yFract="0.42099"
                        z3="18.0033"
                        zFract="0.51438"/>
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                        id="a13"
                        x3="15.83365"
                        xFract="0.45239"
                        y3="14.7455"
                        yFract="0.4213"
                        z3="17.9788"
                        zFract="0.51368"/>
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                        id="a14"
                        x3="17.0826306"
                        xFract="0.48807516"
                        y3="16.5580499"
                        yFract="0.47308714"
                        z3="24.5492639"
                        zFract="0.70140754"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="15.00410065"
                        xFract="0.42868859"
                        y3="17.2420521"
                        yFract="0.49263006"
                        z3="23.1899129"
                        zFract="0.66256894"/>
                  <atom elementType="Cu"
                        id="a16"
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                        xFract="0.4887923"
                        y3="18.7548739"
                        yFract="0.53585354"
                        z3="23.2014244"
                        zFract="0.66289784"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="19.1971031"
                        xFract="0.54848866"
                        y3="17.2177628"
                        yFract="0.49193608"
                        z3="23.22895015"
                        zFract="0.66368429"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="18.38293135"
                        xFract="0.52522661"
                        y3="14.75795615"
                        yFract="0.42165589"
                        z3="23.23436745"
                        zFract="0.66383907"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="15.7926083"
                        xFract="0.45121738"
                        y3="14.7757071"
                        yFract="0.42216306"
                        z3="23.2134252"
                        zFract="0.66324072"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.67189145"
                        xFract="0.39062547"
                        y3="15.4465913"
                        yFract="0.44133118"
                        z3="21.86590945"
                        zFract="0.62474027"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="12.91047695"
                        xFract="0.36887077"
                        y3="17.92984515"
                        yFract="0.51228129"
                        z3="21.8425529"
                        zFract="0.62407294"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="15.0061037"
                        xFract="0.42874582"
                        y3="19.4698791"
                        yFract="0.55628226"
                        z3="21.8569064"
                        zFract="0.62448304"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="17.1307878"
                        xFract="0.48945108"
                        y3="20.9647081"
                        yFract="0.59899166"
                        z3="21.8618533"
                        zFract="0.62462438"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="19.24050905"
                        xFract="0.54972883"
                        y3="19.4471599"
                        yFract="0.55563314"
                        z3="21.8908501"
                        zFract="0.62545286"/>
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                        id="a25"
                        x3="21.320439"
                        xFract="0.6091554"
                        y3="17.88484425"
                        yFract="0.51099555"
                        z3="21.9149742"
                        zFract="0.62614212"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="20.52757525"
                        xFract="0.58650215"
                        y3="15.40934885"
                        yFract="0.44026711"
                        z3="21.92462895"
                        zFract="0.62641797"/>
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                        id="a27"
                        x3="19.6851991"
                        xFract="0.56243426"
                        y3="12.9491999"
                        yFract="0.36997714"
                        z3="21.92595055"
                        zFract="0.62645573"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="17.08784385"
                        xFract="0.48822411"
                        y3="12.93803875"
                        yFract="0.36965825"
                        z3="21.9056243"
                        zFract="0.62587498"/>
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                        id="a29"
                        x3="14.4928105"
                        xFract="0.4140803"
                        y3="12.98540775"
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                        z3="21.88360335"
                        zFract="0.62524581"/>
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                        id="a30"
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                        y3="15.4269619"
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                        z3="19.26583645"
                        zFract="0.55045247"/>
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                        id="a31"
                        x3="12.94485395"
                        xFract="0.36985297"
                        y3="17.91149955"
                        yFract="0.51175713"
                        z3="19.24507865"
                        zFract="0.54985939"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="15.02258765"
                        xFract="0.42921679"
                        y3="19.46271075"
                        yFract="0.55607745"
                        z3="19.25481075"
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                        id="a33"
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                        xFract="0.49006953"
                        y3="20.9409011"
                        yFract="0.59831146"
                        z3="19.2654959"
                        zFract="0.55044274"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="19.2660993"
                        xFract="0.55045998"
                        y3="19.4423138"
                        yFract="0.55549468"
                        z3="19.29435235"
                        zFract="0.55126721"/>
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                        id="a35"
                        x3="21.3300325"
                        xFract="0.6094295"
                        y3="17.87063285"
                        yFract="0.51058951"
                        z3="19.3204676"
                        zFract="0.55201336"/>
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                        id="a36"
                        x3="20.56050255"
                        xFract="0.58744293"
                        y3="15.3961073"
                        yFract="0.43988878"
                        z3="19.3268194"
                        zFract="0.55219484"/>
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                        id="a37"
                        x3="19.7015532"
                        xFract="0.56290152"
                        y3="12.950721"
                        yFract="0.3700206"
                        z3="19.3305371"
                        zFract="0.55230106"/>
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                        id="a38"
                        x3="17.1092656"
                        xFract="0.48883616"
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                        z3="19.3097534"
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                        id="a39"
                        x3="14.51882915"
                        xFract="0.41482369"
                        y3="12.97674805"
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                        z3="19.28739995"
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                        id="a40"
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                        id="a43"
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                        id="a44"
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                        id="a50"
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                        yFract="0.55501"
                        z3="16.6950"
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                        id="a51"
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                        id="a52"
                        x3="20.57475"
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                        id="a63"
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                        id="a64"
                        x3="14.97729975"
                        xFract="0.42792285"
                        y3="19.48584435"
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                  <bond atomRefs2="a290 a301" order="S"/>
                  <bond atomRefs2="a290 a297" order="S"/>
                  <bond atomRefs2="a291 a296" order="S"/>
                  <bond atomRefs2="a291 a304" order="S"/>
                  <bond atomRefs2="a292 a300" order="S"/>
                  <bond atomRefs2="a292 a299" order="S"/>
                  <bond atomRefs2="a293 a302" order="S"/>
                  <bond atomRefs2="a293 a298" order="S"/>
                  <bond atomRefs2="a294 a295" order="S"/>
                  <bond atomRefs2="a294 a303" order="S"/>
                  <bond atomRefs2="a295 a305" order="S"/>
                  <bond atomRefs2="a296 a306" order="S"/>
                  <bond atomRefs2="a297 a308" order="S"/>
                  <bond atomRefs2="a298 a307" order="S"/>
                  <bond atomRefs2="a299 a305" order="S"/>
                  <bond atomRefs2="a300 a306" order="S"/>
                  <bond atomRefs2="a301 a309" order="S"/>
                  <bond atomRefs2="a302 a309" order="S"/>
                  <bond atomRefs2="a303 a307" order="S"/>
                  <bond atomRefs2="a304 a308" order="S"/>
                  <bond atomRefs2="a306 a310" order="S"/>
                  <bond atomRefs2="a310 a312" order="S"/>
                  <bond atomRefs2="a310 a311" order="S"/>
               </bondArray>
               <formula concise="CHCu309O">
                  <atomArray count="1 1 309 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">19663.724099999967</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-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">0.2000</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">3410.0000</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">0.10</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">RP</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">9</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="4">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Cu C H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.546 12.011 1.000 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.000 4.000 1.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">309 1 1 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="1">1</array>
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         </module>
      </module>
   </module>
</module>
