<?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">2020-03-23T00:12:04.000+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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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a2"
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a3"
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                        zFract="0.0000"/>
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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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                        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"
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                        z3="0.0000"
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                        id="a28"
                        x3="8.15859064"
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                        y3="6.42322429"
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                        id="a29"
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                        y3="6.42322429"
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                        id="a30"
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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="a431 a492" order="S"/>
                  <bond atomRefs2="a431 a482" order="S"/>
                  <bond atomRefs2="a432 a444" order="S"/>
                  <bond atomRefs2="a432 a499" order="S"/>
                  <bond atomRefs2="a433 a457" order="S"/>
                  <bond atomRefs2="a433 a481" order="S"/>
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                  <bond atomRefs2="a435 a437" order="S"/>
                  <bond atomRefs2="a436 a495" order="S"/>
                  <bond atomRefs2="a436 a484" order="S"/>
                  <bond atomRefs2="a439 a474" order="S"/>
                  <bond atomRefs2="a439 a451" order="S"/>
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                  <bond atomRefs2="a443 a482" order="S"/>
                  <bond atomRefs2="a444 a457" order="S"/>
               </bondArray>
               <formula concise="Cu444O56">
                  <atomArray count="444 56" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">29110.390399999793</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/444Cu.56O">
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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">5221.0000</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 O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cu O O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 16.000 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 6.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">444 55 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">-25.1644 -19.7590 -19.6579 -19.6206 -19.4905 -19.4422 -19.3977 -19.3787 -19.3476 -19.3139 -19.3084 -19.2883 -19.2626 -19.2499 -19.2432 -19.1799 -19.1320 -19.0624 -19.0312 -18.9890 -18.9766 -18.9701 -18.9549 -18.9212 -18.9190 -18.8962 -18.8750 -18.8366 -18.8120 -18.7947 -18.7856 -18.7638 -18.7536 -18.7136 -18.6722 -18.6636 -18.6427 -18.6193 -18.6089 -18.5850 -18.5570 -18.5331 -18.5323 -18.4897 -18.4892 -18.4570 -18.3925 -18.3755 -18.3563 -18.3496 -18.3436 -18.2946 -18.2547 -18.2382 -18.1733 -18.1514 -11.0575 -10.3705 -10.1769 -8.9928 -8.6390 -8.5996 -8.5867 -8.5759 -8.5393 -8.5163 -8.0207 -7.8367 -7.8297 -7.8125 -7.7908 -7.7695 -7.7561 -7.7478 -7.6275 -7.6246 -7.5646 -7.5154 -7.4815 -7.4434 -7.4378 -7.4221 -7.4005 -7.3906 -7.3749 -7.3309 -7.2650 -7.2119 -7.1738 -7.1479 -7.1368 -7.0996 -7.0605 -7.0446 -7.0242 -7.0023 -6.9923 -6.9791 -6.9624 -6.9503 -6.9260 -6.8967 -6.8653 -6.8618 -6.8444 -6.8247 -6.7919 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