<?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">2025-10-21T11:32:27.000</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="7.91759062"
                        yFract="0.99694438"
                        z3="8.27050102"
                        zFract="0.41888516"/>
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                        id="a2"
                        x3="6.17138187"
                        xFract="0.67922385"
                        y3="0.09945168"
                        yFract="0.01252247"
                        z3="8.36128962"
                        zFract="0.42348343"/>
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                        id="a3"
                        x3="7.61984732"
                        xFract="0.99442151"
                        y3="2.59714598"
                        yFract="0.32701995"
                        z3="8.30357926"
                        zFract="0.42056051"/>
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                        xFract="0.67786431"
                        y3="2.60476627"
                        yFract="0.32797946"
                        z3="8.30258791"
                        zFract="0.4205103"/>
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                        xFract="0.00556752"
                        y3="5.3172899"
                        yFract="0.6695272"
                        z3="8.37378999"
                        zFract="0.42411655"/>
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                        id="a6"
                        x3="-0.00049566"
                        xFract="0.33756983"
                        y3="5.36272177"
                        yFract="0.67524776"
                        z3="8.24966846"
                        zFract="0.41783003"/>
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                        id="a7"
                        x3="1.49329565"
                        xFract="0.21715934"
                        y3="0.86283331"
                        yFract="0.10864376"
                        z3="5.84816295"
                        zFract="0.29619834"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="4.5553705"
                        xFract="0.55146516"
                        y3="0.86918274"
                        yFract="0.10944325"
                        z3="5.76157905"
                        zFract="0.29181303"/>
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                        id="a9"
                        x3="7.59502475"
                        xFract="0.88220293"
                        y3="0.85769191"
                        yFract="0.10799638"
                        z3="5.76005363"
                        zFract="0.29173577"/>
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                        id="a10"
                        x3="-0.03441837"
                        xFract="0.21695783"
                        y3="3.50571089"
                        yFract="0.44142201"
                        z3="5.84409765"
                        zFract="0.29599244"/>
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                        id="a11"
                        x3="3.01803501"
                        xFract="0.54984673"
                        y3="3.50621924"
                        yFract="0.44148602"
                        z3="5.85297932"
                        zFract="0.29644228"/>
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                        xFract="0.8845813"
                        y3="3.51905432"
                        yFract="0.44310215"
                        z3="5.80708244"
                        zFract="0.29411769"/>
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                        x3="-1.57737651"
                        xFract="0.21498145"
                        y3="6.14680052"
                        yFract="0.77397513"
                        z3="5.77479752"
                        zFract="0.29248252"/>
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                        xFract="0.55260017"
                        y3="6.16835321"
                        yFract="0.77668894"
                        z3="5.77199919"
                        zFract="0.29234079"/>
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                        y3="6.15366887"
                        yFract="0.77483996"
                        z3="5.77987727"
                        zFract="0.2927398"/>
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                        xFract="0.77519771"
                        y3="7.03340221"
                        yFract="0.88561169"
                        z3="3.17232159"
                        zFract="0.16067206"/>
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                        x3="-0.05735197"
                        xFract="0.43894089"
                        y3="7.07134889"
                        yFract="0.89038975"
                        z3="3.18160111"
                        zFract="0.16114205"/>
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                        x3="-3.09220066"
                        xFract="0.10870864"
                        y3="7.08254579"
                        yFract="0.89179961"
                        z3="3.21910479"
                        zFract="0.16304154"/>
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                        id="a19"
                        x3="4.54253648"
                        xFract="0.77202836"
                        y3="4.39477512"
                        yFract="0.55336864"
                        z3="3.28429953"
                        zFract="0.16634353"/>
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                        xFract="0.4399806"
                        y3="4.4245651"
                        yFract="0.55711965"
                        z3="3.2532111"
                        zFract="0.16476896"/>
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                        x3="-1.53053734"
                        xFract="0.1083765"
                        y3="4.37238996"
                        yFract="0.55055001"
                        z3="3.22540078"
                        zFract="0.16336042"/>
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                        x3="6.09015243"
                        xFract="0.77611703"
                        y3="1.77916892"
                        yFract="0.22402427"
                        z3="3.18323631"
                        zFract="0.16122487"/>
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                        id="a23"
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                        xFract="0.44138835"
                        y3="1.78421748"
                        yFract="0.22465996"
                        z3="3.23061321"
                        zFract="0.16362442"/>
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                        id="a24"
                        x3="-0.04058533"
                        xFract="0.105043"
                        y3="1.73876901"
                        yFract="0.21893731"
                        z3="3.28240173"
                        zFract="0.16624741"/>
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                        id="a25"
                        x3="3.07363954"
                        xFract="0.77901878"
                        y3="7.05001309"
                        yFract="0.88770325"
                        z3="7.0582123"
                        zFract="0.35748504"/>
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                        x3="-0.01491315"
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                        y3="7.04885786"
                        yFract="0.88755779"
                        z3="7.05971186"
                        zFract="0.35756099"/>
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                        x3="-3.05536638"
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                        y3="7.08135086"
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                        z3="7.0626946"
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                  <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="a43 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">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-513.44250046</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-513.45851240</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-513.44783777</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4335</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3852503E-05</array>
                  </module>
               </property>
            </propertyList>
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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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               <property dictRef="cml:molmass">
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            </molecule>
         </module>
      </module>
   </module>
</module>
