<?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">2025-11-06T11:39:46.000</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>
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                        z3="8.29740174"
                        zFract="0.42024763"/>
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                        x3="6.24483566"
                        xFract="0.68852146"
                        y3="0.11990657"
                        yFract="0.01509805"
                        z3="8.2982922"
                        zFract="0.42029273"/>
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                        z3="8.41795216"
                        zFract="0.42635328"/>
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                        z3="8.30721435"
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                        y3="5.26778099"
                        yFract="0.66329328"
                        z3="8.25726657"
                        zFract="0.41821486"/>
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                        y3="5.29391947"
                        yFract="0.66658451"
                        z3="8.1995181"
                        zFract="0.41529001"/>
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                        xFract="0.22168343"
                        y3="0.86564798"
                        yFract="0.10899817"
                        z3="5.91623895"
                        zFract="0.29964626"/>
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                        id="a8"
                        x3="4.56012103"
                        xFract="0.55208134"
                        y3="0.87074181"
                        yFract="0.10963956"
                        z3="5.7590915"
                        zFract="0.29168704"/>
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                        x3="7.6752275"
                        xFract="0.88923912"
                        y3="0.8305375"
                        yFract="0.10457723"
                        z3="5.82531313"
                        zFract="0.29504104"/>
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                        y3="3.53201257"
                        yFract="0.44473379"
                        z3="5.74375173"
                        zFract="0.29091011"/>
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                        y3="3.50499048"
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                        z3="5.90910581"
                        zFract="0.29928498"/>
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                        y3="3.51198853"
                        yFract="0.44221246"
                        z3="5.76027851"
                        zFract="0.29174716"/>
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                        x3="-1.5851101"
                        xFract="0.21649231"
                        y3="6.18419356"
                        yFract="0.77868348"
                        z3="5.7444485"
                        zFract="0.2909454"/>
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                        y3="6.15398821"
                        yFract="0.77488017"
                        z3="5.88607296"
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                        y3="6.16346325"
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                        z3="5.95830035"
                        zFract="0.30177659"/>
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                        xFract="0.7755557"
                        y3="7.02367876"
                        yFract="0.88438736"
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                        y3="7.09705128"
                        yFract="0.89362607"
                        z3="3.19076611"
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                        y3="7.08612845"
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                        z3="3.22768319"
                        zFract="0.16347602"/>
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                        id="a19"
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                        xFract="0.77283223"
                        y3="4.42699627"
                        yFract="0.55742577"
                        z3="3.26729929"
                        zFract="0.1654825"/>
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                        xFract="0.44261363"
                        y3="4.42679597"
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                        z3="3.26201814"
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                        id="a21"
                        x3="-1.54593854"
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                        y3="4.46682047"
                        yFract="0.56244024"
                        z3="3.11887714"
                        zFract="0.1579652"/>
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                        xFract="0.77934071"
                        y3="1.75712145"
                        yFract="0.22124816"
                        z3="3.16317199"
                        zFract="0.16020865"/>
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                        xFract="0.4460588"
                        y3="1.79337159"
                        yFract="0.2258126"
                        z3="3.22122194"
                        zFract="0.16314877"/>
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                        id="a24"
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                        xFract="0.10991963"
                        y3="1.7170404"
                        yFract="0.21620135"
                        z3="3.25730444"
                        zFract="0.16497628"/>
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                        xFract="0.77510284"
                        y3="7.05187553"
                        yFract="0.88793776"
                        z3="7.05416911"
                        zFract="0.35728026"/>
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                        x3="-0.01481232"
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                        y3="7.04613786"
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                        z3="7.0633813"
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                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <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"/>
                  <bond atomRefs2="a56 a57" order="S"/>
               </bondArray>
               <formula concise="C18HCoO13Ti24">
                  <atomArray count="18 1 1 13 24" elementType="C H Co O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1631.9259999999992</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">400.0000</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 Co 02Aug2007|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Co H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 58.933 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 9.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">24 18 13 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">
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               <property dictRef="cc:energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-513.55261812</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-513.58682612</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-513.56402079</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7803</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7848154E-04</array>
                  </module>
               </property>
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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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                        x3="4.56010214"
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                        y3="0.87081326"
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                        z3="5.75905643"
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                        z3="5.82527424"
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                        z3="5.90908668"
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                        z3="5.76022299"
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                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a56" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a56" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <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"/>
                  <bond atomRefs2="a56 a57" order="S"/>
               </bondArray>
               <formula concise="C18HCoO13Ti24">
                  <atomArray count="18 1 1 13 24" elementType="C H Co O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1631.9259999999992</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
