<?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">2025-11-03T12:31:47.000</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="7.89149582"
                        yFract="0.99365865"
                        z3="8.29609172"
                        zFract="0.42018128"/>
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                        id="a2"
                        x3="6.305945"
                        xFract="0.69487511"
                        y3="0.11498166"
                        yFract="0.01447793"
                        z3="8.32803783"
                        zFract="0.42179929"/>
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                        id="a3"
                        x3="7.66873087"
                        xFract="0.9929521"
                        y3="2.48913751"
                        yFract="0.31342005"
                        z3="8.36100827"
                        zFract="0.42346918"/>
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                        x3="4.72885938"
                        xFract="0.68172447"
                        y3="2.63769306"
                        yFract="0.33212544"
                        z3="8.30071006"
                        zFract="0.42041519"/>
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                        id="a5"
                        x3="-2.91782477"
                        xFract="0.01306704"
                        y3="5.26137389"
                        yFract="0.66248653"
                        z3="8.26162547"
                        zFract="0.41843563"/>
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                        id="a6"
                        x3="-0.04574784"
                        xFract="0.32929574"
                        y3="5.30967755"
                        yFract="0.66856869"
                        z3="8.16042977"
                        zFract="0.41331026"/>
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                        id="a7"
                        x3="1.47312539"
                        xFract="0.21437853"
                        y3="0.85359963"
                        yFract="0.1074811"
                        z3="5.95713269"
                        zFract="0.30171745"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="4.53038056"
                        xFract="0.5496245"
                        y3="0.88323006"
                        yFract="0.11121202"
                        z3="5.74734397"
                        zFract="0.29109205"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="7.62121015"
                        xFract="0.88378506"
                        y3="0.83746757"
                        yFract="0.10544983"
                        z3="5.81670393"
                        zFract="0.294605"/>
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                        id="a10"
                        x3="-0.04412526"
                        xFract="0.21509658"
                        y3="3.49296015"
                        yFract="0.4398165"
                        z3="5.77248785"
                        zFract="0.29236554"/>
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                        id="a11"
                        x3="3.03560273"
                        xFract="0.5525711"
                        y3="3.51906417"
                        yFract="0.44310339"
                        z3="5.92635444"
                        zFract="0.30015859"/>
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                        id="a12"
                        x3="6.05834558"
                        xFract="0.88281929"
                        y3="3.52908838"
                        yFract="0.44436559"
                        z3="5.74969904"
                        zFract="0.29121133"/>
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                        id="a13"
                        x3="-1.58940316"
                        xFract="0.21570034"
                        y3="6.17904994"
                        yFract="0.77803582"
                        z3="5.74093623"
                        zFract="0.29076751"/>
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                        id="a14"
                        x3="1.53125208"
                        xFract="0.55443089"
                        y3="6.1542163"
                        yFract="0.77490889"
                        z3="5.84582506"
                        zFract="0.29607993"/>
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                        id="a15"
                        x3="4.53055599"
                        xFract="0.88261019"
                        y3="6.17197628"
                        yFract="0.77714514"
                        z3="5.96626492"
                        zFract="0.30217998"/>
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                        id="a16"
                        x3="3.04836459"
                        xFract="0.77421292"
                        y3="7.01745568"
                        yFract="0.88360378"
                        z3="3.25937579"
                        zFract="0.16508119"/>
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                        id="a17"
                        x3="-0.02046294"
                        xFract="0.44363587"
                        y3="7.08202894"
                        yFract="0.89173453"
                        z3="3.18228899"
                        zFract="0.16117689"/>
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                        id="a18"
                        x3="-3.10208055"
                        xFract="0.10757213"
                        y3="7.08160627"
                        yFract="0.89168131"
                        z3="3.22895037"
                        zFract="0.1635402"/>
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                        id="a19"
                        x3="4.52878155"
                        xFract="0.77208021"
                        y3="4.41942291"
                        yFract="0.55647217"
                        z3="3.25401863"
                        zFract="0.16480986"/>
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                        id="a20"
                        x3="1.49932546"
                        xFract="0.44224816"
                        y3="4.42763622"
                        yFract="0.55750635"
                        z3="3.26518509"
                        zFract="0.16537542"/>
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                        id="a21"
                        x3="-1.54533677"
                        xFract="0.11017904"
                        y3="4.42665437"
                        yFract="0.55738272"
                        z3="3.14388874"
                        zFract="0.15923199"/>
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                        id="a22"
                        x3="6.12976175"
                        xFract="0.77888044"
                        y3="1.7544568"
                        yFract="0.22091264"
                        z3="3.15714787"
                        zFract="0.15990354"/>
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                        id="a23"
                        x3="3.01772367"
                        xFract="0.44183972"
                        y3="1.79120584"
                        yFract="0.2255399"
                        z3="3.2223363"
                        zFract="0.16320521"/>
                  <atom elementType="Ti"
                        id="a24"
                        x3="-0.00784478"
                        xFract="0.10797191"
                        y3="1.7285827"
                        yFract="0.2176547"
                        z3="3.2647683"
                        zFract="0.16535431"/>
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                        id="a25"
                        x3="3.01933616"
                        xFract="0.77263842"
                        y3="7.04272548"
                        yFract="0.88678563"
                        z3="7.06789934"
                        zFract="0.35797567"/>
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                        x3="-0.01488674"
                        xFract="0.44206246"
                        y3="7.04737909"
                        yFract="0.88737159"
                        z3="7.06085761"
                        zFract="0.35761902"/>
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                        x3="-3.02393258"
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                        y3="7.0385757"
                        yFract="0.88626311"
                        z3="7.07093736"
                        zFract="0.35812954"/>
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                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C18CuO13Ti24">
                  <atomArray count="18 1 13 24" elementType="C Cu O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1636.5387999999994</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">401.0000</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">24 18 13 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">-505.67924218</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-505.68784974</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-505.68211136</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.6902</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2967858E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
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                  <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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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1636.5387999999994</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
