<?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="0.65834561"
                        xFract="0.10838475"
                        y3="2.02519974"
                        yFract="0.47151672"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.69542236"
                        xFract="0.60838475"
                        y3="2.02519974"
                        yFract="0.47151672"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.17688399"
                        xFract="0.35838475"
                        y3="4.17273731"
                        yFract="0.97151672"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="5.21396074"
                        xFract="0.85838475"
                        y3="4.17273731"
                        yFract="0.97151672"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="0.65834561"
                        xFract="0.10838475"
                        y3="2.02519974"
                        yFract="0.47151672"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="0.65834561"
                        xFract="0.10838475"
                        y3="2.02519974"
                        yFract="0.47151672"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.17688399"
                        xFract="0.35838475"
                        y3="4.17273731"
                        yFract="0.97151672"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.21396074"
                        xFract="0.85838475"
                        y3="4.17273731"
                        yFract="0.97151672"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.69542236"
                        xFract="0.60838475"
                        y3="2.02519974"
                        yFract="0.47151672"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.17688399"
                        xFract="0.35838475"
                        y3="4.17273731"
                        yFract="0.97151672"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.21396074"
                        xFract="0.85838475"
                        y3="4.17273731"
                        yFract="0.97151672"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.69542236"
                        xFract="0.60838475"
                        y3="2.02519974"
                        yFract="0.47151672"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.69542236"
                        xFract="0.60838475"
                        y3="3.09896852"
                        yFract="0.72151672"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.65834561"
                        xFract="0.10838475"
                        y3="0.95143096"
                        yFract="0.22151672"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.65834561"
                        xFract="0.10838475"
                        y3="3.09896852"
                        yFract="0.72151672"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a16"
                        x3="3.69542236"
                        xFract="0.60838475"
                        y3="0.95143096"
                        yFract="0.22151672"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.65834561"
                        xFract="0.10838475"
                        y3="0.95143096"
                        yFract="0.22151672"
                        z3="8.07415357"
                        zFract="0.32831516"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" 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="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" 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:17CuCuCuCuCuCuCuCuCuCuCuCuO4O1O3OO/rB:;;;;;;;;;;;s2s3s4s12;s1;s1s6s7;s9s12;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">-22.1539 -21.8095 -21.7693 -21.3924 -20.0291 -9.5410 -9.3864 -9.1127 -8.9013 -8.7585 -8.4387 -8.1893 -8.0271 -7.7498 -7.4944 -7.3893 -7.1350 -6.9735 -6.9446 -6.6759 -6.1145 -5.7709 -5.5865 -5.4239 -5.2430 -5.2122 -5.0920 -5.0354 -4.9693 -4.9321 -4.8868 -4.8059 -4.7805 -4.7323 -4.6816 -4.5285 -4.5169 -4.4977 -4.4810 -4.3967 -4.3727 -4.2952 -4.2644 -4.2367 -4.2128 -4.1573 -4.1214 -4.1020 -4.0598 -4.0339 -4.0283 -4.0058 -3.9900 -3.9755 -3.9236 -3.8001 -3.7895 -3.7582 -3.7468 -3.7416 -3.7186 -3.6631 -3.6035 -3.5970 -3.5188 -3.4982 -3.4766 -3.4613 -3.3445 -3.2832 -3.2770 -3.2380 -3.1921 -3.0541 -3.0005 -2.9113 -2.7865 -2.6328 -2.5429 -2.5001 -2.4606 -2.2923 -1.6797 -1.0802 -0.4840 -0.4180 -0.0904 0.4675 0.8932 1.1890 1.2417 1.7786 1.8079 2.5032 2.6881 3.2341 3.3345 3.8498 4.1418 4.5260 4.8782 4.9224 5.0576 5.1756 -22.1209 -21.8280 -21.7625 -21.4195 -20.0286 -9.4099 -9.3162 -9.0143 -8.8817 -8.7419 -8.3828 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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">-70.79611313</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-70.79253878</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-70.79432595</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.0722</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2786737E-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="0.65835"
                        xFract="0.10838547"
                        y3="2.0252"
                        yFract="0.47151678"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.69542"
                        xFract="0.60838436"
                        y3="1.52511"
                        yFract="0.35508343"
                        z3="9.25529"
                        zFract="0.3763431"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.18276"
                        xFract="0.35935213"
                        y3="4.13311"
                        yFract="0.9622905"
                        z3="8.1516"
                        zFract="0.33146432"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="5.20808"
                        xFract="0.85741659"
                        y3="4.13311"
                        yFract="0.9622905"
                        z3="8.1516"
                        zFract="0.33146432"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="0.65835"
                        xFract="0.10838547"
                        y3="2.46196"
                        yFract="0.57320534"
                        z3="9.26115"
                        zFract="0.37658139"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="0.65835"
                        xFract="0.10838547"
                        y3="1.92652"
                        yFract="0.44854163"
                        z3="6.57095"
                        zFract="0.26719117"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.23197"
                        xFract="0.36745367"
                        y3="4.02636"
                        yFract="0.93743645"
                        z3="4.88902"
                        zFract="0.19879971"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.15887"
                        xFract="0.84931505"
                        y3="4.02636"
                        yFract="0.93743645"
                        z3="4.88902"
                        zFract="0.19879971"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.69542"
                        xFract="0.60838436"
                        y3="2.0252"
                        yFract="0.47151678"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.17688"
                        xFract="0.35838409"
                        y3="4.17274"
                        yFract="0.97151735"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.21396"
                        xFract="0.85838463"
                        y3="4.17274"
                        yFract="0.97151735"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.69542"
                        xFract="0.60838436"
                        y3="1.98751"
                        yFract="0.46274161"
                        z3="6.55004"
                        zFract="0.26634091"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.69542"
                        xFract="0.60838436"
                        y3="3.04958"
                        yFract="0.71001785"
                        z3="8.10133"
                        zFract="0.32942022"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.65835"
                        xFract="0.10838547"
                        y3="0.95143"
                        yFract="0.2215165"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.65835"
                        xFract="0.10838547"
                        y3="3.03092"
                        yFract="0.70567334"
                        z3="5.08301"
                        zFract="0.20668783"/>
                  <atom elementType="O"
                        id="a16"
                        x3="3.69542"
                        xFract="0.60838436"
                        y3="0.87299"
                        yFract="0.20325372"
                        z3="5.06898"
                        zFract="0.20611733"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.65835"
                        xFract="0.10838547"
                        y3="0.90771"
                        yFract="0.2113374"
                        z3="8.14352"
                        zFract="0.33113577"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" 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 a17" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" 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:17CuCuCuCuCuCuCuCuCuCuCuCuO4O1O3OO/rB:;;;s3;;;;;;;;s2s3s4s12;s1;s1s6s7;s9s12;s5s6;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
