<?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 May 11 2017 09:55:02) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2020-03-19T23:04:22.000+01:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">22.250701843</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">22.250701842688315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.380500822</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>
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                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a2"
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                        xFract="0.26666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a3"
                        x3="10.38366093"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
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                        id="a20"
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                        id="a21"
                        x3="-2.96676028"
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                        id="a22"
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                        id="a23"
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                        id="a24"
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                        id="a25"
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                        yFract="0.26666667"
                        z3="0.0000"
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                        id="a26"
                        x3="-0.7416901"
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                        y3="6.42322429"
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                        z3="0.0000"
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                        id="a27"
                        x3="3.70845027"
                        xFract="0.33333333"
                        y3="6.42322429"
                        yFract="0.33333333"
                        z3="0.0000"
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                        id="a28"
                        x3="8.15859064"
                        xFract="0.53333333"
                        y3="6.42322429"
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                        z3="0.0000"
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                        id="a29"
                        x3="12.60873101"
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                        y3="6.42322429"
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                        id="a30"
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                        x3="-2.96676017"
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                        id="a34"
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                        id="a35"
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                        id="a40"
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                        id="a41"
                        x3="-2.96676028"
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                  <bond atomRefs2="a396 a491" order="S"/>
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                  <bond atomRefs2="a430 a464" order="S"/>
                  <bond atomRefs2="a431 a481" order="S"/>
                  <bond atomRefs2="a431 a445" order="S"/>
                  <bond atomRefs2="a432 a489" order="S"/>
                  <bond atomRefs2="a433 a480" order="S"/>
                  <bond atomRefs2="a433 a470" order="S"/>
                  <bond atomRefs2="a435 a463" order="S"/>
                  <bond atomRefs2="a435 a451" order="S"/>
                  <bond atomRefs2="a436 a447" order="S"/>
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                  <bond atomRefs2="a442 a490" order="S"/>
                  <bond atomRefs2="a443 a491" order="S"/>
               </bondArray>
               <formula concise="Cu444O54">
                  <atomArray count="444 54" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">29078.39159999979</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/444Cu.54O">
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               </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">-1</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">5209.0000</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">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</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>
            </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 Cu 05Jan2001|PAW_PBE O 08Apr2002|PAW_PBE Cu 05Jan2001</array>
                  <array dictRef="cc:atomType" size="3">Cu O Cu</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 16.000 63.546</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 6.000 11.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">443 54 1</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">22.250701843 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-11.125350921 19.269673048 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 24.380500822</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="3408">-19.7000 -19.5242 -19.3638 -19.3581 -19.3124 -19.2735 -19.2605 -19.2495 -19.2063 -19.1900 -19.1796 -19.1767 -19.1296 -19.1130 -19.0781 -19.0492 -19.0309 -18.9805 -18.9741 -18.9560 -18.9489 -18.9348 -18.8970 -18.8906 -18.8571 -18.8525 -18.8484 -18.8202 -18.7635 -18.7421 -18.7369 -18.7125 -18.6930 -18.6420 -18.6342 -18.5634 -18.5532 -18.5439 -18.5412 -18.5194 -18.5161 -18.5121 -18.4546 -18.4371 -18.4104 -18.3288 -18.3194 -18.2951 -18.2657 -18.2558 -18.2353 -18.2339 -18.2112 -18.1148 -10.0507 -10.0235 -10.0006 -9.9906 -9.9759 -9.0077 -8.6409 -8.6135 -8.6012 -8.5929 -8.5717 -8.5443 -8.0173 -7.8562 -7.8492 -7.8310 -7.8239 -7.8092 -7.7775 -7.7547 -7.6694 -7.6466 -7.6266 -7.5533 -7.5095 -7.4857 -7.4613 -7.4420 -7.4238 -7.4061 -7.4057 -7.3834 -7.2376 -7.1964 -7.1708 -7.1382 -7.1312 -7.1057 -7.0798 -7.0391 -7.0303 -6.9922 -6.9773 -6.9409 -6.9222 -6.9030 -6.9000 -6.8855 -6.8664 -6.8439 -6.8209 -6.7933 -6.7834 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