<?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 Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-10-31T18:04:44.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467615100616</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077409</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
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                        y3="0.10480981"
                        yFract="0.01319714"
                        z3="8.39317789"
                        zFract="0.42509851"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="3.06262191"
                        xFract="0.33712225"
                        y3="0.05013727"
                        yFract="0.00631304"
                        z3="8.38293367"
                        zFract="0.42457966"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.14654737"
                        xFract="0.67384136"
                        y3="0.05697235"
                        yFract="0.00717368"
                        z3="8.35776096"
                        zFract="0.42330471"/>
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                        y3="2.72597125"
                        yFract="0.343241"
                        z3="8.39784894"
                        zFract="0.42533509"/>
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                        x3="4.60735793"
                        xFract="0.6724944"
                        y3="2.70153193"
                        yFract="0.34016372"
                        z3="8.38635809"
                        zFract="0.4247531"/>
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                        id="a6"
                        x3="-3.02574737"
                        xFract="0.00704985"
                        y3="5.35272599"
                        yFract="0.67398914"
                        z3="8.35989589"
                        zFract="0.42341284"/>
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                        id="a7"
                        x3="0.04036125"
                        xFract="0.33886652"
                        y3="5.31255178"
                        yFract="0.6689306"
                        z3="8.38914516"
                        zFract="0.42489426"/>
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                        id="a8"
                        x3="3.09227462"
                        xFract="0.67081594"
                        y3="5.29907302"
                        yFract="0.66723342"
                        z3="8.41366888"
                        zFract="0.42613634"/>
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                        id="a9"
                        x3="1.50602894"
                        xFract="0.2165067"
                        y3="0.83041226"
                        yFract="0.10456146"
                        z3="5.74252483"
                        zFract="0.29084797"/>
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                        id="a10"
                        x3="4.56298236"
                        xFract="0.54987377"
                        y3="0.83072144"
                        yFract="0.10460039"
                        z3="5.74889092"
                        zFract="0.2911704"/>
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                        id="a11"
                        x3="7.61599073"
                        xFract="0.88289569"
                        y3="0.83238136"
                        yFract="0.1048094"
                        z3="5.74861647"
                        zFract="0.2911565"/>
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                        id="a12"
                        x3="-0.0244846"
                        xFract="0.21632213"
                        y3="3.47840781"
                        yFract="0.43798414"
                        z3="5.74653861"
                        zFract="0.29105126"/>
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                        id="a13"
                        x3="3.03393288"
                        xFract="0.54999072"
                        y3="3.48097041"
                        yFract="0.43830681"
                        z3="5.75444354"
                        zFract="0.29145163"/>
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                        id="a14"
                        x3="6.0877013"
                        xFract="0.88307359"
                        y3="3.48228201"
                        yFract="0.43847196"
                        z3="5.7561285"
                        zFract="0.29153697"/>
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                        id="a15"
                        x3="-1.55078073"
                        xFract="0.2166924"
                        y3="6.12791152"
                        yFract="0.77159672"
                        z3="5.75171274"
                        zFract="0.29131332"/>
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                        id="a16"
                        x3="1.50193038"
                        xFract="0.54959958"
                        y3="6.12826382"
                        yFract="0.77164108"
                        z3="5.75303461"
                        zFract="0.29138027"/>
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                        id="a17"
                        x3="4.53888723"
                        xFract="0.88170021"
                        y3="6.1430923"
                        yFract="0.77350821"
                        z3="5.76293903"
                        zFract="0.29188191"/>
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                        id="a18"
                        x3="3.0059404"
                        xFract="0.77438805"
                        y3="7.09371824"
                        yFract="0.89320639"
                        z3="3.1176842"
                        zFract="0.15790478"/>
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                        id="a19"
                        x3="-0.03097596"
                        xFract="0.43817195"
                        y3="7.01345068"
                        yFract="0.88309949"
                        z3="3.12358768"
                        zFract="0.15820378"/>
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                        id="a20"
                        x3="-3.08411061"
                        xFract="0.10531055"
                        y3="7.01455912"
                        yFract="0.88323906"
                        z3="3.13855053"
                        zFract="0.15896162"/>
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                        x3="4.56610169"
                        xFract="0.77889948"
                        y3="4.46309789"
                        yFract="0.56197151"
                        z3="3.13119645"
                        zFract="0.15858915"/>
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                        xFract="0.44551169"
                        y3="4.36838893"
                        yFract="0.55004622"
                        z3="3.12389272"
                        zFract="0.15821923"/>
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                        id="a23"
                        x3="-1.49714519"
                        xFract="0.11183814"
                        y3="4.36953676"
                        yFract="0.55019075"
                        z3="3.12902776"
                        zFract="0.15847931"/>
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                        id="a24"
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                        xFract="0.77889325"
                        y3="1.81827709"
                        yFract="0.22894858"
                        z3="3.12165671"
                        zFract="0.15810598"/>
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                        id="a25"
                        x3="3.0885769"
                        xFract="0.44504663"
                        y3="1.71942209"
                        yFract="0.21650124"
                        z3="3.12341748"
                        zFract="0.15819516"/>
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                        id="a26"
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                        xFract="0.1120891"
                        y3="1.71875831"
                        yFract="0.21641766"
                        z3="3.12626162"
                        zFract="0.15833921"/>
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                        z3="7.04495652"
                        zFract="0.35681366"/>
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                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a60" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a60" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a34 a63" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
               </bondArray>
               <formula concise="C18CuO18Ti26">
                  <atomArray count="18 1 18 26" elementType="C Cu O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1812.269799999999</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">415</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">451.0000</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">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Cu 22Jun2005</array>
                  <array dictRef="cc:atomType" size="4">Ti C O Cu</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 63.546</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 4.000 6.000 11.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">26 18 18 1</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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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">-575.85622392</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-575.83862334</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-575.85035706</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.5479</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3243804E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.170468</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467781248675</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                        y3="0.10689639"
                        yFract="0.01345987"
                        z3="8.40141466"
                        zFract="0.4255157"/>
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                        id="a2"
                        x3="3.06369313"
                        xFract="0.33725149"
                        y3="0.05033494"
                        yFract="0.00633793"
                        z3="8.38331346"
                        zFract="0.4245989"/>
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                        x3="6.14807669"
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                        y3="0.05845419"
                        yFract="0.00736027"
                        z3="8.35938144"
                        zFract="0.42338679"/>
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                        x3="-1.46021241"
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                        yFract="0.34578187"
                        z3="8.38853743"
                        zFract="0.42486349"/>
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                        x3="4.60824341"
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                        y3="2.70157048"
                        yFract="0.34016857"
                        z3="8.38622428"
                        zFract="0.42474633"/>
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                        id="a6"
                        x3="-3.02619312"
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                        yFract="0.66915369"
                        z3="8.39002759"
                        zFract="0.42493896"/>
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                        y3="5.29836489"
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                        z3="8.41446267"
                        zFract="0.42617655"/>
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                        id="a9"
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                        yFract="0.10456603"
                        z3="5.74381028"
                        zFract="0.29091308"/>
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                        yFract="0.10463398"
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                        y3="0.83237292"
                        yFract="0.10480834"
                        z3="5.74910246"
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                        id="a12"
                        x3="-0.02367233"
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                        z3="5.74582717"
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                        z3="5.75481064"
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                        z3="3.12113241"
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                        y3="1.71929596"
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                        z3="3.12405579"
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                        yFract="0.21642625"
                        z3="3.12583297"
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            </molecule>
         </module>
      </module>
   </module>
</module>
