<?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">2022-08-03T18:34:28.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">6.074153507</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">4.295075135</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.592691884</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="0.71601623"
                        xFract="0.11787918"
                        y3="2.02519974"
                        yFract="0.47151672"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.75309299"
                        xFract="0.61787918"
                        y3="2.02519974"
                        yFract="0.47151672"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.23455461"
                        xFract="0.36787918"
                        y3="4.17273731"
                        yFract="0.97151672"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="5.27163136"
                        xFract="0.86787918"
                        y3="4.17273731"
                        yFract="0.97151672"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="0.71601623"
                        xFract="0.11787918"
                        y3="2.02519974"
                        yFract="0.47151672"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="0.71601623"
                        xFract="0.11787918"
                        y3="2.02519974"
                        yFract="0.47151672"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.23455461"
                        xFract="0.36787918"
                        y3="4.17273731"
                        yFract="0.97151672"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.27163136"
                        xFract="0.86787918"
                        y3="4.17273731"
                        yFract="0.97151672"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.75309299"
                        xFract="0.61787918"
                        y3="2.02519974"
                        yFract="0.47151672"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.23455461"
                        xFract="0.36787918"
                        y3="4.17273731"
                        yFract="0.97151672"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.27163136"
                        xFract="0.86787918"
                        y3="4.17273731"
                        yFract="0.97151672"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.75309299"
                        xFract="0.61787918"
                        y3="2.02519974"
                        yFract="0.47151672"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.75309299"
                        xFract="0.61787918"
                        y3="3.09896852"
                        yFract="0.72151672"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.71601623"
                        xFract="0.11787918"
                        y3="0.95143096"
                        yFract="0.22151672"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a15"
                        x3="3.75309299"
                        xFract="0.61787918"
                        y3="0.95143096"
                        yFract="0.22151672"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a16"
                        x3="3.75309299"
                        xFract="0.61787918"
                        y3="3.09896852"
                        yFract="0.72151672"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.71601623"
                        xFract="0.11787918"
                        y3="0.95143096"
                        yFract="0.22151672"
                        z3="8.07415357"
                        zFract="0.32831516"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
               </bondArray>
               <formula concise="Cu12O5">
                  <atomArray count="12 5" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">842.5490000000003</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/12Cu.5O">
                  <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/rA:17CuCuCuCuCuCuCuCuCuCuCuCuO4O1OO3O/rB:;;;;;;;;;;;s2s3s4s12;s1;s9s12;s9s10s11;s5s6;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <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-05</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">0.3000</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">162.0000</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">63.546 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">12 5</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.030</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 8 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1560">-22.0888 -21.7021 -20.8517 -20.3015 -19.9192 -9.5297 -9.3344 -8.5323 -8.4797 -8.2346 -7.9941 -7.7772 -7.7476 -7.6719 -7.4339 -7.3143 -7.0601 -6.8198 -6.2773 -5.8958 -5.8346 -5.8076 -5.6703 -5.5291 -5.4641 -5.4529 -5.2868 -5.2252 -5.1428 -5.0842 -5.0334 -5.0166 -4.9531 -4.9388 -4.7304 -4.6865 -4.6798 -4.6056 -4.5943 -4.5667 -4.5492 -4.4726 -4.4250 -4.3759 -4.3514 -4.3378 -4.2675 -4.2586 -4.2235 -4.1905 -4.1663 -4.1531 -4.0552 -4.0376 -4.0251 -3.9843 -3.9736 -3.9676 -3.9197 -3.8378 -3.8049 -3.7858 -3.7181 -3.6791 -3.6513 -3.6421 -3.6066 -3.5667 -3.5549 -3.4482 -3.4239 -3.3649 -3.2699 -3.2088 -3.1647 -3.0704 -2.9949 -2.8507 -2.6872 -2.5444 -2.2973 -2.2530 -1.8466 -0.7479 -0.3963 -0.1755 -0.0148 0.3992 0.8118 0.9617 1.2460 1.5456 2.1265 2.4503 3.0869 3.3425 3.5963 3.9000 4.3986 4.5597 4.7540 4.9109 5.0608 5.0634 -22.0589 -21.7351 -20.8500 -20.2677 -19.9578 -9.4000 -9.2586 -8.5656 -8.5244 -8.3189 -7.8974 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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">-72.35437168</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-72.34970479</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-72.35203824</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.3252</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2183659E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">6.074153507</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">4.295075135</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.592691884</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="0.71602"
                        xFract="0.1178798"
                        y3="2.0252"
                        yFract="0.47151678"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.75309"
                        xFract="0.61787869"
                        y3="1.57527"
                        yFract="0.36676192"
                        z3="8.69374"
                        zFract="0.35350908"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.22576"
                        xFract="0.36643131"
                        y3="4.23291"
                        yFract="0.98552642"
                        z3="7.53226"
                        zFract="0.30628042"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="5.28043"
                        xFract="0.86932772"
                        y3="4.23291"
                        yFract="0.98552642"
                        z3="7.53226"
                        zFract="0.30628042"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="0.71602"
                        xFract="0.1178798"
                        y3="2.56365"
                        yFract="0.59688129"
                        z3="8.61582"
                        zFract="0.35034066"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="0.71602"
                        xFract="0.1178798"
                        y3="2.2128"
                        yFract="0.51519471"
                        z3="5.90413"
                        zFract="0.24007661"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.00261"
                        xFract="0.32969368"
                        y3="3.91662"
                        yFract="0.91188626"
                        z3="4.62513"
                        zFract="0.18806929"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.50358"
                        xFract="0.90606535"
                        y3="3.91662"
                        yFract="0.91188626"
                        z3="4.62513"
                        zFract="0.18806929"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.75309"
                        xFract="0.61787869"
                        y3="2.0252"
                        yFract="0.47151678"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.23455"
                        xFract="0.36787842"
                        y3="4.17274"
                        yFract="0.97151735"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.27163"
                        xFract="0.86787896"
                        y3="4.17274"
                        yFract="0.97151735"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.75309"
                        xFract="0.61787869"
                        y3="1.9672"
                        yFract="0.45801294"
                        z3="6.11342"
                        zFract="0.24858686"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.75309"
                        xFract="0.61787869"
                        y3="3.14824"
                        yFract="0.73298834"
                        z3="7.61666"
                        zFract="0.30971233"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.71602"
                        xFract="0.1178798"
                        y3="0.95143"
                        yFract="0.2215165"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a15"
                        x3="3.75309"
                        xFract="0.61787869"
                        y3="0.62348"
                        yFract="0.1451616"
                        z3="4.82306"
                        zFract="0.19611761"/>
                  <atom elementType="O"
                        id="a16"
                        x3="3.75309"
                        xFract="0.61787869"
                        y3="3.09897"
                        yFract="0.72151706"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.71602"
                        xFract="0.1178798"
                        y3="1.0388"
                        yFract="0.2418584"
                        z3="7.50615"
                        zFract="0.30521872"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
               </bondArray>
               <formula concise="Cu12O5">
                  <atomArray count="12 5" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">842.5490000000003</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/12Cu.5O">
                  <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/rA:17CuCuCuCuCuCuCuCuCuCuCuCuO4O1OO3O/rB:;;;s3;s1;s1s6;;;s7;s8;s2s9;s2s3s4s12;s1;s9s12;s9s10s11;s5s6;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
