<?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:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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 19:31:20) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2020-04-08T12:12:28.000+02:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">21.114392379</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">21.114392379021456</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.685899735</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">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="5.27859809"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.63929915"
                        xFract="0.16666667"
                        y3="1.52379995"
                        yFract="0.08333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="-0.00000011"
                        xFract="0.08333333"
                        y3="3.04760009"
                        yFract="0.16666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="-2.63929905"
                        xFract="0.0000"
                        y3="4.57140005"
                        yFract="0.2500"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="7.91789725"
                        xFract="0.41666667"
                        y3="1.52379995"
                        yFract="0.08333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="5.27859799"
                        xFract="0.33333333"
                        y3="3.04760009"
                        yFract="0.16666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.2785982"
                        xFract="0.41666667"
                        y3="6.0952"
                        yFract="0.33333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="2.63929905"
                        xFract="0.2500"
                        y3="4.57140005"
                        yFract="0.2500"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.00000011"
                        xFract="0.16666667"
                        y3="6.0952"
                        yFract="0.33333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.63929894"
                        xFract="0.33333333"
                        y3="7.61900014"
                        yFract="0.41666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-2.63929915"
                        xFract="0.08333333"
                        y3="7.61900014"
                        yFract="0.41666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.2500"
                        y3="9.14280009"
                        yFract="0.5000"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-5.27859809"
                        xFract="0.0000"
                        y3="9.14280009"
                        yFract="0.5000"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-2.63929894"
                        xFract="0.16666667"
                        y3="10.66660005"
                        yFract="0.58333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-5.2785982"
                        xFract="0.08333333"
                        y3="12.19040018"
                        yFract="0.66666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="-7.91789714"
                        xFract="0.0000"
                        y3="13.71420014"
                        yFract="0.7500"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.63929915"
                        xFract="0.41666667"
                        y3="10.66660005"
                        yFract="0.58333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
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                        id="a19"
                        x3="-0.00000011"
                        xFract="0.33333333"
                        y3="12.19040018"
                        yFract="0.66666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="0.00000011"
                        xFract="0.41666667"
                        y3="15.23800009"
                        yFract="0.83333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="-2.63929905"
                        xFract="0.2500"
                        y3="13.71420014"
                        yFract="0.7500"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-5.27859799"
                        xFract="0.16666667"
                        y3="15.23800009"
                        yFract="0.83333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-2.63929915"
                        xFract="0.33333333"
                        y3="16.76180023"
                        yFract="0.91666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="-7.91789725"
                        xFract="0.08333333"
                        y3="16.76180023"
                        yFract="0.91666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
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                        id="a25"
                        x3="15.83579428"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="10.55719619"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="13.19649534"
                        xFract="0.66666667"
                        y3="1.52379995"
                        yFract="0.08333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.55719608"
                        xFract="0.58333333"
                        y3="3.04760009"
                        yFract="0.16666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.91789714"
                        xFract="0.5000"
                        y3="4.57140005"
                        yFract="0.2500"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="18.47509344"
                        xFract="0.91666667"
                        y3="1.52379995"
                        yFract="0.08333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="15.83579418"
                        xFract="0.83333333"
                        y3="3.04760009"
                        yFract="0.16666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="15.83579439"
                        xFract="0.91666667"
                        y3="6.0952"
                        yFract="0.33333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="13.19649524"
                        xFract="0.7500"
                        y3="4.57140005"
                        yFract="0.2500"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="10.5571963"
                        xFract="0.66666667"
                        y3="6.0952"
                        yFract="0.33333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="13.19649513"
                        xFract="0.83333333"
                        y3="7.61900014"
                        yFract="0.41666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.91789704"
                        xFract="0.58333333"
                        y3="7.61900014"
                        yFract="0.41666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.55719619"
                        xFract="0.7500"
                        y3="9.14280009"
                        yFract="0.5000"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.2785981"
                        xFract="0.5000"
                        y3="9.14280009"
                        yFract="0.5000"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.91789725"
                        xFract="0.66666667"
                        y3="10.66660005"
                        yFract="0.58333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.27859799"
                        xFract="0.58333333"
                        y3="12.19040018"
                        yFract="0.66666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="2.63929905"
                        xFract="0.5000"
                        y3="13.71420014"
                        yFract="0.7500"
                        z3="0.62199173"
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                        id="a42"
                        x3="13.19649534"
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                  <atom elementType="Cu"
                        id="a43"
                        x3="10.55719608"
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                        y3="12.19040018"
                        yFract="0.66666667"
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                        id="a44"
                        x3="10.5571963"
                        xFract="0.91666667"
                        y3="15.23800009"
                        yFract="0.83333333"
                        z3="0.62199173"
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                        id="a45"
                        x3="7.91789714"
                        xFract="0.7500"
                        y3="13.71420014"
                        yFract="0.7500"
                        z3="0.62199173"
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                        id="a46"
                        x3="5.2785982"
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                        y3="15.23800009"
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                        z3="0.62199173"
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                        id="a47"
                        x3="7.91789704"
                        xFract="0.83333333"
                        y3="16.76180023"
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                        id="a48"
                        x3="2.63929894"
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                        y3="16.76180023"
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                        id="a49"
                        x3="7.03816619"
                        xFract="0.33333501"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.11043235"
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                        id="a50"
                        x3="1.75956789"
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                        y3="0.0000"
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                  <atom elementType="Cu"
                        id="a51"
                        x3="4.39886725"
                        xFract="0.25000168"
                        y3="1.52379995"
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                  <atom elementType="Cu"
                        id="a52"
                        x3="1.75956799"
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                        y3="3.04760009"
                        yFract="0.16666667"
                        z3="3.11043235"
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                  <atom elementType="Cu"
                        id="a53"
                        x3="-0.87973126"
                        xFract="0.00000166"
                        y3="1.52379995"
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                        id="a54"
                        x3="-0.87973095"
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                        id="a55"
                        x3="-3.51903021"
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                        id="a56"
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                        id="a57"
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                        id="a58"
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                        id="a59"
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                        id="a60"
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                        id="a61"
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                        id="a62"
                        x3="-3.51903021"
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                        id="a63"
                        x3="-0.87973084"
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                        z3="3.11043235"
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                        id="a64"
                        x3="-3.5190301"
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                        z3="3.11043235"
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                  <atom elementType="Cu"
                        id="a65"
                        x3="-6.15832936"
                        xFract="0.00000166"
                        y3="10.66660005"
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                        z3="3.11043235"
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                        id="a66"
                        x3="-6.15832904"
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                        id="a67"
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                  <bond atomRefs2="a250 a251" order="S"/>
                  <bond atomRefs2="a250 a277" order="S"/>
                  <bond atomRefs2="a250 a399" order="S"/>
                  <bond atomRefs2="a251 a268" order="S"/>
                  <bond atomRefs2="a252 a280" order="S"/>
                  <bond atomRefs2="a252 a253" order="S"/>
                  <bond atomRefs2="a253 a254" order="S"/>
                  <bond atomRefs2="a253 a280" order="S"/>
                  <bond atomRefs2="a253 a255" order="S"/>
                  <bond atomRefs2="a253 a400" order="S"/>
                  <bond atomRefs2="a254 a255" order="S"/>
                  <bond atomRefs2="a254 a258" order="S"/>
                  <bond atomRefs2="a254 a263" order="S"/>
                  <bond atomRefs2="a255 a280" order="S"/>
                  <bond atomRefs2="a255 a407" order="S"/>
                  <bond atomRefs2="a256 a278" order="S"/>
                  <bond atomRefs2="a256 a414" order="S"/>
                  <bond atomRefs2="a257 a287" order="S"/>
                  <bond atomRefs2="a257 a261" order="S"/>
                  <bond atomRefs2="a257 a264" order="S"/>
                  <bond atomRefs2="a257 a411" order="S"/>
                  <bond atomRefs2="a258 a262" order="S"/>
                  <bond atomRefs2="a258 a263" order="S"/>
                  <bond atomRefs2="a258 a411" order="S"/>
                  <bond atomRefs2="a259 a411" order="S"/>
                  <bond atomRefs2="a260 a412" order="S"/>
                  <bond atomRefs2="a261 a264" order="S"/>
                  <bond atomRefs2="a261 a287" order="S"/>
                  <bond atomRefs2="a261 a412" order="S"/>
                  <bond atomRefs2="a262 a263" order="S"/>
                  <bond atomRefs2="a262 a264" order="S"/>
                  <bond atomRefs2="a262 a284" order="S"/>
                  <bond atomRefs2="a262 a402" order="S"/>
                  <bond atomRefs2="a263 a415" order="S"/>
                  <bond atomRefs2="a265 a271" order="S"/>
                  <bond atomRefs2="a265 a270" order="S"/>
                  <bond atomRefs2="a266 a275" order="S"/>
                  <bond atomRefs2="a266 a270" order="S"/>
                  <bond atomRefs2="a266 a413" order="S"/>
                  <bond atomRefs2="a267 a413" order="S"/>
                  <bond atomRefs2="a268 a273" order="S"/>
                  <bond atomRefs2="a268 a277" order="S"/>
                  <bond atomRefs2="a268 a404" order="S"/>
                  <bond atomRefs2="a269 a276" order="S"/>
                  <bond atomRefs2="a269 a270" order="S"/>
                  <bond atomRefs2="a269 a273" order="S"/>
                  <bond atomRefs2="a270 a274" order="S"/>
                  <bond atomRefs2="a270 a275" order="S"/>
                  <bond atomRefs2="a272 a283" order="S"/>
                  <bond atomRefs2="a272 a281" order="S"/>
                  <bond atomRefs2="a272 a399" order="S"/>
                  <bond atomRefs2="a273 a277" order="S"/>
                  <bond atomRefs2="a273 a276" order="S"/>
                  <bond atomRefs2="a274 a279" order="S"/>
                  <bond atomRefs2="a274 a276" order="S"/>
                  <bond atomRefs2="a274 a275" order="S"/>
                  <bond atomRefs2="a274 a405" order="S"/>
                  <bond atomRefs2="a276 a414" order="S"/>
                  <bond atomRefs2="a277 a406" order="S"/>
                  <bond atomRefs2="a279 a414" order="S"/>
                  <bond atomRefs2="a280 a376" order="S"/>
                  <bond atomRefs2="a281 a282" order="S"/>
                  <bond atomRefs2="a281 a283" order="S"/>
                  <bond atomRefs2="a281 a286" order="S"/>
                  <bond atomRefs2="a281 a407" order="S"/>
                  <bond atomRefs2="a282 a283" order="S"/>
                  <bond atomRefs2="a282 a286" order="S"/>
                  <bond atomRefs2="a282 a408" order="S"/>
                  <bond atomRefs2="a283 a286" order="S"/>
                  <bond atomRefs2="a283 a406" order="S"/>
                  <bond atomRefs2="a284 a285" order="S"/>
                  <bond atomRefs2="a284 a415" order="S"/>
                  <bond atomRefs2="a285 a288" order="S"/>
                  <bond atomRefs2="a285 a415" order="S"/>
                  <bond atomRefs2="a286 a383" order="S"/>
                  <bond atomRefs2="a287 a401" order="S"/>
               </bondArray>
               <formula concise="Cu288O127">
                  <atomArray count="288 127" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">20333.171800000076</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/288Cu.127O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198;199;200;201;202;203;204;205;206;207;208;209;210;211;212;213;214;215;216;217;218;219;220;221;222;223;224;225;226;227;228;229;230;231;232;233;234;235;236;237;238;239;240;241;242;243;244;245;246;247;248;249;250;251;252;253;254;255;256;257;258;259;260;261;262;263;264;265;266;267;268;269;270;271;272;273;274;275;276;277;278;279;280;281;282;283;284;285;286;287;288;289;290;291;292;293;294;295;296;297;298;299;300;301;302;303;304;305;306;307;308;309;310;311;312;313;314;315;316;317;318;319;320;321;322;323;324;325;326;327;328;329;330;331;332;333;334;335;336;337;338;339;340;341;342;343;344;345;346;347;348;349;350;351;352;353;354;355;356;357;358;359;360;361;362;363;364;365;366;367;368;369;370;371;372;373;374;375;376;377;378;379;380;381;382;383;384;385;386;387;388;389;390;391;392;393;394;395;396;397;398;399;400;401;402;403;404;405;406;407;408;409;410;411;412;413;414;415/rA:415CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOO1O3O3O1O3OO3O3O3O3O3O3O4O3O4O4O3O3O4O4O4O4O4O3O4O4O3O4O4O3O4O4O4O4O4OOO4O4O1O4O3O4O4O4O4O4O3O4O1O4O4OOO4O4O4O4O4O3O4O4O3O4O4O3O4O4O4O4O4OOO4O4OO4O3O4O4O4O4O4O3O4O3O4O4O3O1O4O4O4O4O4OO4O4O3O4O4O3O4O4O4O4O4OOO3O4O3O4OO4O4O5O5O4OO3O4OO3O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s153s201;;;s201s202;;;;;;;;;;;;;;;;;;s201s205;;;;;;;;;s231;;;;;s232;;;;s196;s195;;s196s198;s201s202s203s205s244;s196s241s242s244s245;s196s241s244;s206;s198s204s244;s223s245;s200s201s223s242s245s246s250;s202s203s204s244s245s249;s207s252;s207s212s253;s203s212s233s253s254;s232s236;;s213s254;s206s209s248;s194;s216s257;s243s258;s213s254s258s262;s257s261s262;s219s220;s224;s197s217;s222s223s251;s220s226;s220s225s265s266s269;s218s221s265;s230;s222s228s268s269;s270;s266s270s274;s226s269s273s274;s223s228s230s250s268s273;s211s232s256;s274;s202s203s205s252s253s255;s233s234s272;s232s237s238s281;s230s231s232s272s281s282;s215s243s262;s284;s281s282s283;s210s257s261;s240s285;s1s3;s30;s8s9s11;s12s13s15;s42;s20s21s23;s25s27;s6s28s29;s32s33s35;s36s37s39;s18s40s41;s44s45s47;s1s6s49;s3s4s9s52;s5s12s55;s11s13s18s61;s15s16s21s64;s17s24s67;s25s30s73;s27s28s33s76;s8s29s36s79;s35s37s42s85;s39s40s45s88;s20s41s48s91;s2s50s53;s7s51s56s57;s10s54s58s60;s14s62s65;s19s63s68s69;s22s66s70s72;s26s74s77;s31s75s80s81;s34s78s82s84;s38s59s86s89;s43s87s92s93;s46s90s94s96;s50s51;s80s100;s57s58s59s106;s60s62s63s109;s92;s69s70s71s118;s74s75s121;s56s77s78s124;s81s82s83s130;s84s86s87s133;s68s89s90s136;s93s94s95s142;s49s98s99;s52s101s102s103;s131;s61s108s110s111;s64s113s114s115;s116s143;s123s144;s76s125s126s127;s79s107s128s129;s85s132s134s135;s88s137s138s139;s91s119s140s141;s116s123s146;s98s102s107s151;s101s105s108s154;s104s115s158;s110s114s119s163;s113s117s120s166;s99s127s170;s122s126s131s175;s125s129s132s178;s111s128s139s182;s134s138s143s187;s137s141s144s190;s97s168;s100s174;s106s152s153s155;s109s156s157s159;s112s160;s118s164s165s167;s121s169s171;s124s150s172s173;s130s176s177s179;s133s180s181s183;s136s162s184s185;s142s188s189s191;s145s150s193;s147s148s153s196;s149s156s199;s155s157s162s280;s159s160s165s208;s161s188s211;s191;s171s172s177s220;s152s173s180s223;s179s181s186s229;s183s184s189s286;s164s185s192s235;s146s239;s151s195s200s201;s154s198s202s204;s158s206s209;s163s207s212s213;s166s210s214s216;s170s218s221;s175s219s224s225;s178s222s226s228;s182s205s230s233;s187s231s236s237;s190s234s238s240;s195s241;s198s247;s203s250s272;s204s206s207s253;s209s210s287;s213s214s215s262;s218s219;s200s221s222s268;s225s226s227s274;s228s230s231s277s283;s212s233s234s255s281;s237s238s239s282;s193s242;s199s248s249;s208s257s258s259;s260s261;s217s266s267;s229s256s276s279;s235s263s284s285;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</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">-.3E-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">3930.0000</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="2">PAW_PBE Cu 05Jan2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.55 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">288 127</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">21.114392379 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-10.557196189 18.285600186 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 23.685899735</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">1 1 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</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>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="2016">-20.4807 -20.4231 -20.4137 -20.4098 -20.3989 -20.3925 -20.3758 -20.3435 -20.3420 -20.3393 -20.3357 -20.3197 -20.3158 -20.3060 -20.2990 -20.2941 -20.2899 -20.2853 -20.2836 -20.2801 -20.2783 -20.2672 -20.2653 -20.2588 -20.2582 -20.2572 -20.2537 -20.2519 -20.2481 -20.2423 -20.2245 -20.2180 -20.2113 -20.2099 -20.2004 -20.1917 -20.1835 -20.1717 -20.1636 -20.1613 -20.1520 -20.1515 -20.1452 -20.1397 -20.1358 -20.1252 -20.1237 -20.1150 -20.1086 -20.1036 -20.0980 -20.0914 -20.0884 -20.0757 -20.0726 -20.0658 -20.0580 -20.0539 -20.0479 -20.0425 -20.0338 -20.0318 -20.0164 -20.0048 -20.0022 -19.9904 -19.9834 -19.9802 -19.9772 -19.9678 -19.9628 -19.9586 -19.9547 -19.9528 -19.9403 -19.9391 -19.9102 -19.8985 -19.8866 -19.8797 -19.8662 -19.8605 -19.8561 -19.8421 -19.8390 -19.8318 -19.8161 -19.8098 -19.7943 -19.7889 -19.7737 -19.7492 -19.7230 -19.7155 -19.6862 -19.6612 -19.6414 -19.6376 -19.5848 -19.5662 -19.5517 -19.4861 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