<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Feb16 (build Aug 31 2021 10:05:11) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">IFC91_ompi</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-04-01T16:45:29.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">30.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">30.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">30.0</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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                        xFract="0.50191365"
                        y3="14.5013499"
                        yFract="0.48337833"
                        z3="15.7280136"
                        zFract="0.52426712"/>
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                        id="a2"
                        x3="16.8428256"
                        xFract="0.56142752"
                        y3="15.8003718"
                        yFract="0.52667906"
                        z3="16.8247158"
                        zFract="0.56082386"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="15.7361781"
                        xFract="0.52453927"
                        y3="16.5963384"
                        yFract="0.55321128"
                        z3="14.6248842"
                        zFract="0.48749614"/>
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                        z3="14.6255733"
                        zFract="0.48751911"/>
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                        xFract="0.56149569"
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                        z3="16.8179754"
                        zFract="0.56059918"/>
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                        id="a6"
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                        xFract="0.50137025"
                        y3="14.4861435"
                        yFract="0.48287145"
                        z3="18.1965114"
                        zFract="0.60655038"/>
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                        id="a7"
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                        xFract="0.47920431"
                        y3="16.5840669"
                        yFract="0.55280223"
                        z3="16.8388704"
                        zFract="0.56129568"/>
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                        id="a8"
                        x3="15.0621426"
                        xFract="0.50207142"
                        y3="14.5086081"
                        yFract="0.48362027"
                        z3="13.258791"
                        zFract="0.4419597"/>
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                        id="a9"
                        x3="15.7446888"
                        xFract="0.52482296"
                        y3="12.4172352"
                        yFract="0.41390784"
                        z3="14.6094897"
                        zFract="0.48698299"/>
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                        id="a10"
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                        xFract="0.47912473"
                        y3="12.4107675"
                        yFract="0.41369225"
                        z3="16.8364629"
                        zFract="0.56121543"/>
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                        id="a11"
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                        yFract="0.48290991"
                        z3="16.8479226"
                        zFract="0.56159742"/>
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                        id="a12"
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                        xFract="0.44261298"
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                        z3="14.6250318"
                        zFract="0.48750106"/>
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                        yFract="0.44034104"
                        z3="14.6178903"
                        zFract="0.48726301"/>
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                        id="a14"
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                        y3="17.0991507"
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                        z3="17.9339748"
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                        id="a16"
                        x3="19.1091819"
                        xFract="0.63697273"
                        y3="15.8218026"
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                        z3="15.7256307"
                        zFract="0.52418769"/>
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                        id="a17"
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                        xFract="0.62261528"
                        y3="14.5051587"
                        yFract="0.48350529"
                        z3="17.9500086"
                        zFract="0.59833362"/>
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                        id="a18"
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                        xFract="0.56172851"
                        y3="15.8039826"
                        yFract="0.52679942"
                        z3="19.3334562"
                        zFract="0.64444854"/>
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                        id="a19"
                        x3="16.1717157"
                        xFract="0.53905719"
                        y3="17.923758"
                        yFract="0.5974586"
                        z3="17.9739768"
                        zFract="0.59913256"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="15.057831"
                        xFract="0.5019277"
                        y3="18.7385205"
                        yFract="0.62461735"
                        z3="15.7307175"
                        zFract="0.52435725"/>
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                        id="a21"
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                        z3="13.52544"
                        zFract="0.450848"/>
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                        id="a22"
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                        xFract="0.5993853"
                        y3="16.6318908"
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                        z3="13.4975505"
                        zFract="0.44991835"/>
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                        id="a23"
                        x3="19.4892687"
                        xFract="0.64964229"
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                        yFract="0.48383038"
                        z3="13.5137184"
                        zFract="0.45045728"/>
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                        id="a24"
                        x3="19.1127138"
                        xFract="0.63709046"
                        y3="13.2008019"
                        yFract="0.44002673"
                        z3="15.7155378"
                        zFract="0.52385126"/>
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                        id="a25"
                        x3="18.6477234"
                        xFract="0.62159078"
                        y3="11.9147646"
                        yFract="0.39715882"
                        z3="17.9210385"
                        zFract="0.59736795"/>
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                        id="a26"
                        x3="16.8454257"
                        xFract="0.56151419"
                        y3="13.180449"
                        yFract="0.4393483"
                        z3="19.330059"
                        zFract="0.6443353"/>
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                        id="a27"
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                        yFract="0.4829158"
                        z3="20.6857638"
                        zFract="0.68952546"/>
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                        id="a28"
                        x3="14.3499588"
                        xFract="0.47833196"
                        y3="16.5971937"
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                        id="a31"
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                        xFract="0.52485521"
                        y3="16.6338543"
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                        z3="12.113319"
                        zFract="0.4037773"/>
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                        id="a32"
                        x3="17.2963824"
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                        id="a34"
                        x3="17.5623789"
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                        id="a37"
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                        y3="14.4306621"
                        yFract="0.48102207"
                        z3="19.4153085"
                        zFract="0.64717695"/>
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                  <bond atomRefs2="a77 a78" order="S"/>
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                  <bond atomRefs2="a84 a98" order="S"/>
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                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a85 a100" order="S"/>
                  <bond atomRefs2="a85 a99" order="S"/>
                  <bond atomRefs2="a86 a100" order="S"/>
                  <bond atomRefs2="a86 a101" order="S"/>
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                  <bond atomRefs2="a88 a102" order="S"/>
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                  <bond atomRefs2="a95 a110" order="S"/>
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                  <bond atomRefs2="a97 a111" order="S"/>
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                  <bond atomRefs2="a101 a115" order="S"/>
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                  <bond atomRefs2="a103 a117" order="S"/>
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                  <bond atomRefs2="a106 a120" order="S"/>
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                  <bond atomRefs2="a127 a138" order="S"/>
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                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
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                  <bond atomRefs2="a129 a130" order="S"/>
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                  <bond atomRefs2="a130 a131" order="S"/>
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                  <bond atomRefs2="a130 a141" order="S"/>
                  <bond atomRefs2="a131 a141" order="S"/>
                  <bond atomRefs2="a132 a141" order="S"/>
                  <bond atomRefs2="a132 a142" order="S"/>
                  <bond atomRefs2="a132 a146" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a133 a142" order="S"/>
                  <bond atomRefs2="a134 a143" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a134 a142" order="S"/>
                  <bond atomRefs2="a135 a143" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a136 a143" order="S"/>
                  <bond atomRefs2="a136 a144" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a137 a144" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a138 a145" order="S"/>
                  <bond atomRefs2="a138 a144" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a139 a145" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a140 a146" order="S"/>
                  <bond atomRefs2="a140 a145" order="S"/>
                  <bond atomRefs2="a141 a146" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a142 a146" order="S"/>
                  <bond atomRefs2="a142 a147" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a147" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a144 a147" order="S"/>
                  <bond atomRefs2="a145 a147" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a148 a150" order="S"/>
                  <bond atomRefs2="a149 a152" order="S"/>
                  <bond atomRefs2="a149 a151" order="S"/>
               </bondArray>
               <formula concise="C2HCu147O2">
                  <atomArray count="2 1 147 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9397.28220000002</scalar>
               </property>
            </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">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1638.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.10</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">RP</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">9</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Cu C O H</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.000 4.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">147 2 2 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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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">-455.06973539</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-455.07509461</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-455.07152180</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-3.2849</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8022762E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">30.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">30.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">30.0</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="15.05741"
                        xFract="0.50191367"
                        y3="14.50135"
                        yFract="0.48337833"
                        z3="15.72801"
                        zFract="0.524267"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="16.84283"
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                  <bond atomRefs2="a102 a117" order="S"/>
                  <bond atomRefs2="a102 a131" order="S"/>
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                  <bond atomRefs2="a103 a117" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
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                  <bond atomRefs2="a104 a118" order="S"/>
                  <bond atomRefs2="a105 a119" order="S"/>
                  <bond atomRefs2="a105 a106" order="S"/>
                  <bond atomRefs2="a105 a120" order="S"/>
                  <bond atomRefs2="a106 a107" order="S"/>
                  <bond atomRefs2="a106 a120" order="S"/>
                  <bond atomRefs2="a106 a121" order="S"/>
                  <bond atomRefs2="a107 a108" order="S"/>
                  <bond atomRefs2="a107 a122" order="S"/>
                  <bond atomRefs2="a107 a121" order="S"/>
                  <bond atomRefs2="a108 a123" order="S"/>
                  <bond atomRefs2="a108 a122" order="S"/>
                  <bond atomRefs2="a108 a109" order="S"/>
                  <bond atomRefs2="a109 a110" order="S"/>
                  <bond atomRefs2="a109 a123" order="S"/>
                  <bond atomRefs2="a109 a124" order="S"/>
                  <bond atomRefs2="a110 a111" order="S"/>
                  <bond atomRefs2="a110 a125" order="S"/>
                  <bond atomRefs2="a110 a124" order="S"/>
                  <bond atomRefs2="a111 a125" order="S"/>
                  <bond atomRefs2="a111 a112" order="S"/>
                  <bond atomRefs2="a112 a127" order="S"/>
                  <bond atomRefs2="a112 a148" order="S"/>
                  <bond atomRefs2="a112 a126" order="S"/>
                  <bond atomRefs2="a113 a128" order="S"/>
                  <bond atomRefs2="a113 a114" order="S"/>
                  <bond atomRefs2="a113 a127" order="S"/>
                  <bond atomRefs2="a114 a128" order="S"/>
                  <bond atomRefs2="a114 a115" order="S"/>
                  <bond atomRefs2="a114 a129" order="S"/>
                  <bond atomRefs2="a115 a129" order="S"/>
                  <bond atomRefs2="a115 a130" order="S"/>
                  <bond atomRefs2="a115 a116" order="S"/>
                  <bond atomRefs2="a116 a130" order="S"/>
                  <bond atomRefs2="a116 a131" order="S"/>
                  <bond atomRefs2="a117 a131" order="S"/>
                  <bond atomRefs2="a117 a132" order="S"/>
                  <bond atomRefs2="a117 a141" order="S"/>
                  <bond atomRefs2="a117 a118" order="S"/>
                  <bond atomRefs2="a118 a132" order="S"/>
                  <bond atomRefs2="a118 a133" order="S"/>
                  <bond atomRefs2="a118 a119" order="S"/>
                  <bond atomRefs2="a119 a120" order="S"/>
                  <bond atomRefs2="a119 a133" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a120 a133" order="S"/>
                  <bond atomRefs2="a120 a134" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a121 a135" order="S"/>
                  <bond atomRefs2="a121 a134" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a122 a135" order="S"/>
                  <bond atomRefs2="a123 a136" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
                  <bond atomRefs2="a123 a135" order="S"/>
                  <bond atomRefs2="a124 a136" order="S"/>
                  <bond atomRefs2="a124 a137" order="S"/>
                  <bond atomRefs2="a124 a125" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a125 a137" order="S"/>
                  <bond atomRefs2="a126 a138" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a126 a137" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a127 a138" order="S"/>
                  <bond atomRefs2="a127 a139" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a128 a139" order="S"/>
                  <bond atomRefs2="a129 a140" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a129 a139" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a130 a140" order="S"/>
                  <bond atomRefs2="a130 a141" order="S"/>
                  <bond atomRefs2="a131 a141" order="S"/>
                  <bond atomRefs2="a132 a141" order="S"/>
                  <bond atomRefs2="a132 a142" order="S"/>
                  <bond atomRefs2="a132 a146" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a133 a142" order="S"/>
                  <bond atomRefs2="a134 a143" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a134 a142" order="S"/>
                  <bond atomRefs2="a135 a143" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a136 a143" order="S"/>
                  <bond atomRefs2="a136 a144" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a137 a144" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a138 a145" order="S"/>
                  <bond atomRefs2="a138 a144" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a139 a145" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a140 a146" order="S"/>
                  <bond atomRefs2="a140 a145" order="S"/>
                  <bond atomRefs2="a141 a146" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a142 a146" order="S"/>
                  <bond atomRefs2="a142 a147" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a147" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a144 a147" order="S"/>
                  <bond atomRefs2="a145 a147" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a148 a150" order="S"/>
                  <bond atomRefs2="a149 a151" order="S"/>
                  <bond atomRefs2="a149 a152" order="S"/>
               </bondArray>
               <formula concise="C2HCu147O2">
                  <atomArray count="2 1 147 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9397.28220000002</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
