<?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">2022-08-03T18:36:35.000</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="0.72869202"
                        xFract="0.11996602"
                        y3="2.10429492"
                        yFract="0.48993204"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.76576877"
                        xFract="0.61996602"
                        y3="2.10429492"
                        yFract="0.48993204"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.2472304"
                        xFract="0.36996602"
                        y3="4.25183249"
                        yFract="0.98993204"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="5.28430715"
                        xFract="0.86996602"
                        y3="4.25183249"
                        yFract="0.98993204"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="0.72869202"
                        xFract="0.11996602"
                        y3="2.10429492"
                        yFract="0.48993204"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="0.72869202"
                        xFract="0.11996602"
                        y3="2.10429492"
                        yFract="0.48993204"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.2472304"
                        xFract="0.36996602"
                        y3="4.25183249"
                        yFract="0.98993204"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.28430715"
                        xFract="0.86996602"
                        y3="4.25183249"
                        yFract="0.98993204"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.76576877"
                        xFract="0.61996602"
                        y3="2.10429492"
                        yFract="0.48993204"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.2472304"
                        xFract="0.36996602"
                        y3="4.25183249"
                        yFract="0.98993204"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.28430715"
                        xFract="0.86996602"
                        y3="4.25183249"
                        yFract="0.98993204"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.76576877"
                        xFract="0.61996602"
                        y3="2.10429492"
                        yFract="0.48993204"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.76576877"
                        xFract="0.61996602"
                        y3="3.17806371"
                        yFract="0.73993204"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.72869202"
                        xFract="0.11996602"
                        y3="1.03052614"
                        yFract="0.23993204"
                        z3="8.07415357"
                        zFract="0.32831516"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
               </bondArray>
               <formula concise="Cu12O2">
                  <atomArray count="12 2" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">794.5508000000002</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/12Cu.2O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14CuCuCuCuCuCuCuCuCuCuCuCuO4O/rB:;;;;;;;;;;;s2s3s4s12;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">144.0000</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 2</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="1320">-21.9473 -21.5747 -9.4153 -9.0521 -8.6539 -8.3427 -7.8497 -7.7601 -7.2234 -6.5999 -5.5603 -5.4803 -5.4653 -5.2612 -5.2451 -5.2353 -5.2237 -5.1732 -5.0959 -5.0124 -4.9633 -4.9085 -4.9002 -4.7977 -4.7937 -4.7776 -4.6722 -4.5938 -4.4961 -4.4881 -4.4327 -4.4073 -4.4004 -4.2630 -4.2412 -4.1994 -4.1849 -4.1703 -4.1207 -4.1062 -4.1051 -4.0817 -4.0329 -4.0045 -3.9403 -3.9233 -3.8956 -3.8775 -3.8748 -3.7886 -3.7278 -3.6877 -3.6229 -3.6049 -3.5921 -3.5826 -3.5236 -3.4867 -3.4709 -3.4455 -3.3892 -3.3862 -3.3364 -3.3056 -3.2827 -3.2453 -3.2196 -3.0521 -2.8604 -2.8451 -2.5772 -2.5519 -2.4066 -1.7520 -0.9159 -0.7661 -0.3407 0.1597 0.2052 0.9578 1.7106 1.8087 1.9520 1.9726 2.2341 2.8476 3.0734 3.8594 -21.9132 -21.6120 -9.2815 -8.9758 -8.5687 -8.3340 -7.9770 -7.7155 -7.5192 -6.4656 -6.0055 -5.5763 -5.4168 -5.2531 -5.2415 -5.2038 -5.1530 -5.0872 -5.0489 -5.0318 -4.9583 -4.8934 -4.8217 -4.8082 -4.7656 -4.7551 -4.6457 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               </module>
            </module>
         </module>
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                            units="nonsi:electronvolt">-49.12547624</array>
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                            size="1"
                            units="nonsi:electronvolt">0.7063188E-03</array>
                  </module>
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            <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>
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               <atomArray>
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                        xFract="0.11996569"
                        y3="2.10429"
                        yFract="0.48993089"
                        z3="3.51854"
                        zFract="0.14307259"/>
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                        xFract="0.61996622"
                        y3="1.60734"
                        yFract="0.37422861"
                        z3="8.63534"
                        zFract="0.3511344"/>
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                        zFract="0.23568058"/>
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                        zFract="0.18112413"/>
                  <atom elementType="Cu"
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                        y3="4.25183"
                        yFract="0.98993146"
                        z3="4.45433"
                        zFract="0.18112413"/>
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                        yFract="0.98993146"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
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                        y3="4.25183"
                        yFract="0.98993146"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
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                        y3="2.38266"
                        yFract="0.55474233"
                        z3="5.79602"
                        zFract="0.23568058"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.76577"
                        xFract="0.61996622"
                        y3="3.18008"
                        yFract="0.74040148"
                        z3="7.59942"
                        zFract="0.30901131"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.72869"
                        xFract="0.11996569"
                        y3="1.02851"
                        yFract="0.23946263"
                        z3="7.59942"
                        zFract="0.30901131"/>
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               <bondArray>
                  <bond atomRefs2="a1 a6" 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 a14" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
               </bondArray>
               <formula concise="Cu12O2">
                  <atomArray count="12 2" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/12Cu.2O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14CuCuCuCuCuCuCuCuCuCuCuCuO4O/rB:;;;s3;s1;;;;s7;s8;s9;s2s3s4s12;s5s6;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
