<?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 Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-09-30T23:54:42.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.900574292</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.277160001</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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                        id="a1"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="1.284645"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="1.284645"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="1.284645"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="3.853935"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="3.853935"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="3.853935"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="6.423225"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="6.423225"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="6.423225"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="8.992515"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="8.992515"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="8.992515"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.63352473"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="7.26704956"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56929"
                        yFract="0.2500"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.63352473"
                        xFract="0.33333333"
                        y3="2.56929"
                        yFract="0.2500"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="7.26704956"
                        xFract="0.66666667"
                        y3="2.56929"
                        yFract="0.2500"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13858"
                        yFract="0.5000"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.63352473"
                        xFract="0.33333333"
                        y3="5.13858"
                        yFract="0.5000"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.26704956"
                        xFract="0.66666667"
                        y3="5.13858"
                        yFract="0.5000"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.70787"
                        yFract="0.7500"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.63352473"
                        xFract="0.33333333"
                        y3="7.70787"
                        yFract="0.7500"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="7.26704956"
                        xFract="0.66666667"
                        y3="7.70787"
                        yFract="0.7500"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="1.284645"
                        yFract="0.1250"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="1.284645"
                        yFract="0.1250"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="1.284645"
                        yFract="0.1250"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="3.853935"
                        yFract="0.3750"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="3.853935"
                        yFract="0.3750"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="3.853935"
                        yFract="0.3750"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="6.423225"
                        yFract="0.6250"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="6.423225"
                        yFract="0.6250"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="6.423225"
                        yFract="0.6250"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="8.992515"
                        yFract="0.8750"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="8.992515"
                        yFract="0.8750"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="8.992515"
                        yFract="0.8750"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.89803751"
                        xFract="0.99976728"
                        y3="0.00190169"
                        yFract="0.00018504"
                        z3="3.820153"
                        zFract="0.19100765"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.63535548"
                        xFract="0.33350128"
                        y3="0.00264267"
                        yFract="0.00025714"
                        z3="3.8160776"
                        zFract="0.19080388"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.27026403"
                        xFract="0.66696156"
                        y3="10.27695148"
                        yFract="0.99997971"
                        z3="3.81997"
                        zFract="0.1909985"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.89786016"
                        xFract="0.99975101"
                        y3="2.57203945"
                        yFract="0.25026753"
                        z3="3.8194032"
                        zFract="0.19097016"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="3.63390341"
                        xFract="0.33336807"
                        y3="2.56899535"
                        yFract="0.24997133"
                        z3="3.8375264"
                        zFract="0.19187632"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.26935852"
                        xFract="0.66687849"
                        y3="2.56984538"
                        yFract="0.25005404"
                        z3="3.8191404"
                        zFract="0.19095702"/>
                  <atom elementType="Cu"
                        id="a43"
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                        xFract="0.99980429"
                        y3="5.14012795"
                        yFract="0.50015062"
                        z3="3.818184"
                        zFract="0.1909092"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="3.63228566"
                        xFract="0.33321966"
                        y3="5.14041951"
                        yFract="0.50017899"
                        z3="3.813316"
                        zFract="0.1906658"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.27009976"
                        xFract="0.66694649"
                        y3="5.13987934"
                        yFract="0.50012643"
                        z3="3.8247892"
                        zFract="0.19123946"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="10.89508465"
                        xFract="0.99949639"
                        y3="7.70926944"
                        yFract="0.75013617"
                        z3="3.8208224"
                        zFract="0.19104112"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.63374339"
                        xFract="0.33335339"
                        y3="7.71047649"
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                        z3="3.8196826"
                        zFract="0.19098413"/>
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                        id="a48"
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                        z3="3.821417"
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                        id="a49"
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                        xFract="0.16628175"
                        y3="1.28480039"
                        yFract="0.12501512"
                        z3="5.1552876"
                        zFract="0.25776438"/>
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                        id="a50"
                        x3="5.45136336"
                        xFract="0.50009873"
                        y3="1.28463195"
                        yFract="0.12499873"
                        z3="5.1647216"
                        zFract="0.25823608"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="9.08892719"
                        xFract="0.8338026"
                        y3="1.28769588"
                        yFract="0.12529686"
                        z3="5.162856"
                        zFract="0.2581428"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="1.81410628"
                        xFract="0.166423"
                        y3="3.85789654"
                        yFract="0.37538547"
                        z3="5.165944"
                        zFract="0.2582972"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="5.44969176"
                        xFract="0.49994538"
                        y3="3.8562971"
                        yFract="0.37522984"
                        z3="5.1523608"
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                  <atom elementType="Cu"
                        id="a54"
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                        y3="3.85885303"
                        yFract="0.37547854"
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                        id="a55"
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                        y3="6.43232173"
                        yFract="0.62588514"
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                        id="a56"
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                        y3="6.42987145"
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                        z3="5.1571452"
                        zFract="0.25785726"/>
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                        id="a57"
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                        xFract="0.83295459"
                        y3="6.42340393"
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                        z3="5.1653024"
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                        id="a58"
                        x3="1.80731478"
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                        yFract="0.87511622"
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                        id="a59"
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                        y3="8.99512026"
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                        id="a60"
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                  <atom elementType="Cu"
                        id="a61"
                        x3="0.00228934"
                        xFract="0.00021002"
                        y3="0.00466491"
                        yFract="0.00045391"
                        z3="6.3170468"
                        zFract="0.31585234"/>
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                        id="a62"
                        x3="3.62875017"
                        xFract="0.33289532"
                        y3="10.25914589"
                        yFract="0.99824717"
                        z3="6.2959524"
                        zFract="0.31479762"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="7.26286592"
                        xFract="0.66628287"
                        y3="0.01367027"
                        yFract="0.00133016"
                        z3="6.3244336"
                        zFract="0.31622168"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="0.00602159"
                        xFract="0.00055241"
                        y3="2.5766282"
                        yFract="0.25071403"
                        z3="6.3184124"
                        zFract="0.31592062"/>
                  <atom elementType="Cu"
                        id="a65"
                        x3="3.61219961"
                        xFract="0.331377"
                        y3="2.56603111"
                        yFract="0.2496829"
                        z3="6.3258294"
                        zFract="0.31629147"/>
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                        yFract="0.24986498"
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               <bondArray>
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                  <bond atomRefs2="a1 a16" order="S"/>
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                  <bond atomRefs2="a2 a5" order="S"/>
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                  <bond atomRefs2="a57 a60" order="S"/>
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                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a60 a70" order="S"/>
                  <bond atomRefs2="a60 a72" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a71" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
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                  <bond atomRefs2="a75 a78" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
               </bondArray>
               <formula concise="CH2Cu72O3">
                  <atomArray count="1 2 72 3" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4635.320899999996</scalar>
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            </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>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">816.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
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               <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>
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               <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"
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         <module dictRef="cc:calculation" id="calculation">
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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">-288.71988194</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-288.70007975</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-288.70998084</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3211</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1828588E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.900574292</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.277160001</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>
                  <atom elementType="Cu"
                        id="a1"
                        x3="1.81676"
                        xFract="0.16666645"
                        y3="1.28465"
                        yFract="0.12500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.45029"
                        xFract="0.50000026"
                        y3="1.28465"
                        yFract="0.12500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="9.08381"
                        xFract="0.83333316"
                        y3="1.28465"
                        yFract="0.12500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.81676"
                        xFract="0.16666645"
                        y3="3.85394"
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               <formula concise="CH2Cu72O3">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4635.320899999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
