<?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">2025-11-11T12:14:27.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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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="7.91024035"
                        yFract="0.99601887"
                        z3="8.25558141"
                        zFract="0.41812951"/>
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                        x3="-1.38746814"
                        xFract="0.34717666"
                        y3="7.91762072"
                        yFract="0.99694817"
                        z3="8.27044831"
                        zFract="0.41888249"/>
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                        x3="6.17136256"
                        xFract="0.67921272"
                        y3="0.09930833"
                        yFract="0.01250442"
                        z3="8.3612841"
                        zFract="0.42348315"/>
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                        y3="2.59679995"
                        yFract="0.32697638"
                        z3="8.30331469"
                        zFract="0.42054711"/>
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                        x3="4.71285677"
                        xFract="0.67789379"
                        y3="2.60456495"
                        yFract="0.32795411"
                        z3="8.30245129"
                        zFract="0.42050338"/>
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                        y3="5.31640271"
                        yFract="0.66941549"
                        z3="8.37219092"
                        zFract="0.42403556"/>
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                        x3="-0.0009026"
                        xFract="0.33747275"
                        y3="5.36188462"
                        yFract="0.67514235"
                        z3="8.25104482"
                        zFract="0.41789974"/>
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                        id="a8"
                        x3="3.14930796"
                        xFract="0.6822077"
                        y3="5.38123186"
                        yFract="0.67757846"
                        z3="8.22141468"
                        zFract="0.41639903"/>
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                        id="a9"
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                        xFract="0.21720022"
                        y3="0.86261498"
                        yFract="0.10861627"
                        z3="5.84802396"
                        zFract="0.2961913"/>
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                        id="a10"
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                        xFract="0.55153307"
                        y3="0.86824449"
                        yFract="0.10932511"
                        z3="5.76026647"
                        zFract="0.29174655"/>
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                        xFract="0.88224188"
                        y3="0.85616222"
                        yFract="0.10780377"
                        z3="5.75775384"
                        zFract="0.29161929"/>
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                        xFract="0.21688903"
                        y3="3.50528441"
                        yFract="0.44136831"
                        z3="5.84391462"
                        zFract="0.29598317"/>
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                        x3="3.01909773"
                        xFract="0.54995122"
                        y3="3.50603825"
                        yFract="0.44146323"
                        z3="5.85273252"
                        zFract="0.29642978"/>
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                        xFract="0.8845693"
                        y3="3.51867684"
                        yFract="0.44305462"
                        z3="5.8054958"
                        zFract="0.29403733"/>
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                        yFract="0.77396796"
                        z3="5.77496692"
                        zFract="0.2924911"/>
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                        xFract="0.55176694"
                        y3="6.16225942"
                        yFract="0.77592164"
                        z3="5.79028872"
                        zFract="0.29326712"/>
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                        xFract="0.88678962"
                        y3="6.15491169"
                        yFract="0.77499645"
                        z3="5.77941289"
                        zFract="0.29271628"/>
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                        y3="7.05404874"
                        yFract="0.8882114"
                        z3="3.1623763"
                        zFract="0.16016835"/>
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                        y3="7.07192809"
                        yFract="0.89046268"
                        z3="3.18495405"
                        zFract="0.16131187"/>
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                        yFract="0.89176236"
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                        y3="4.40483268"
                        yFract="0.55463504"
                        z3="3.284202"
                        zFract="0.16633859"/>
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                        y3="4.42894401"
                        yFract="0.55767102"
                        z3="3.26219327"
                        zFract="0.16522389"/>
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                        id="a23"
                        x3="-1.53144622"
                        xFract="0.10825258"
                        y3="4.37199588"
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                        z3="3.22306604"
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                        id="a24"
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                        xFract="0.77631737"
                        y3="1.78441913"
                        yFract="0.22468535"
                        z3="3.18270855"
                        zFract="0.16119814"/>
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                        id="a25"
                        x3="3.01905242"
                        xFract="0.44162253"
                        y3="1.78545459"
                        yFract="0.22481573"
                        z3="3.22540334"
                        zFract="0.16336055"/>
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                        id="a26"
                        x3="-0.02733038"
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                        y3="1.74831965"
                        yFract="0.22013988"
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                        zFract="0.35747862"/>
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                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a46 a60" order="S"/>
               </bondArray>
               <formula concise="C18HCuO14Ti26">
                  <atomArray count="18 1 1 14 26" elementType="C H Cu O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1748.2721999999992</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">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">428.0000</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="5">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Cu 22Jun2005|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Cu H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 63.546 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">26 18 14 1 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">-543.48027498</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-543.48514471</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-543.48189822</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1518</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8010906E-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>
               </crystal>
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                        y3="-0.00196902"
                        yFract="-0.00024793"
                        z3="8.262355"
                        zFract="0.41847259"/>
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                        yFract="0.98581847"
                        z3="8.2347838"
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                        z3="8.23962222"
                        zFract="0.41732122"/>
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                        z3="5.8459965"
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                        id="a24"
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                        id="a25"
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                        z3="3.22744513"
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         </module>
      </module>
   </module>
</module>
