<?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">2025-10-19T21:17:46.000</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>
               </crystal>
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                        y3="7.92378019"
                        yFract="0.99772374"
                        z3="8.18380221"
                        zFract="0.41449403"/>
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                        id="a2"
                        x3="-1.34461688"
                        xFract="0.35303518"
                        y3="7.93645523"
                        yFract="0.99931972"
                        z3="8.25713527"
                        zFract="0.41820821"/>
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                        y3="0.11066002"
                        yFract="0.01393377"
                        z3="8.29553928"
                        zFract="0.4201533"/>
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                        xFract="0.99275599"
                        y3="2.60141068"
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                        z3="8.21790636"
                        zFract="0.41622134"/>
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                        xFract="0.68193708"
                        y3="2.62668985"
                        yFract="0.33073997"
                        z3="8.25710842"
                        zFract="0.41820685"/>
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                        id="a6"
                        x3="-3.01962049"
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                        y3="5.34982737"
                        yFract="0.67362416"
                        z3="8.33628118"
                        zFract="0.4222168"/>
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                        x3="-0.00548481"
                        xFract="0.3384354"
                        y3="5.38511169"
                        yFract="0.67806699"
                        z3="8.18254175"
                        zFract="0.41443019"/>
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                        id="a8"
                        x3="3.15648724"
                        xFract="0.68489232"
                        y3="5.41143871"
                        yFract="0.68138196"
                        z3="8.17670896"
                        zFract="0.41413477"/>
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                        id="a9"
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                        xFract="0.22107063"
                        y3="0.86906155"
                        yFract="0.10942799"
                        z3="5.84823502"
                        zFract="0.29620199"/>
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                        x3="4.56308827"
                        xFract="0.55210145"
                        y3="0.86592181"
                        yFract="0.10903265"
                        z3="5.75638478"
                        zFract="0.29154995"/>
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                        id="a11"
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                        xFract="0.88171191"
                        y3="0.85319832"
                        yFract="0.10743057"
                        z3="5.7489774"
                        zFract="0.29117478"/>
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                        x3="-0.00603834"
                        xFract="0.2201327"
                        y3="3.50698397"
                        yFract="0.44158231"
                        z3="5.84255978"
                        zFract="0.29591455"/>
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                        id="a13"
                        x3="3.05214364"
                        xFract="0.55411183"
                        y3="3.51488699"
                        yFract="0.44257742"
                        z3="5.8453127"
                        zFract="0.29605398"/>
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                        xFract="0.88753236"
                        y3="3.53785564"
                        yFract="0.44546952"
                        z3="5.77777374"
                        zFract="0.29263326"/>
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                        y3="6.14883292"
                        yFract="0.77423104"
                        z3="5.7614748"
                        zFract="0.29180775"/>
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                        id="a16"
                        x3="1.50791264"
                        xFract="0.55393276"
                        y3="6.18672924"
                        yFract="0.77900276"
                        z3="5.77743019"
                        zFract="0.29261586"/>
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                        id="a17"
                        x3="4.59212101"
                        xFract="0.88832641"
                        y3="6.15613736"
                        yFract="0.77515078"
                        z3="5.76221264"
                        zFract="0.29184512"/>
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                        id="a18"
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                        xFract="0.77027841"
                        y3="7.02870945"
                        yFract="0.8850208"
                        z3="3.36186987"
                        zFract="0.17027232"/>
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                        id="a19"
                        x3="-0.05031203"
                        xFract="0.43726646"
                        y3="7.03255919"
                        yFract="0.88550554"
                        z3="3.36417578"
                        zFract="0.17038911"/>
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                        id="a20"
                        x3="-3.12703991"
                        xFract="0.10319446"
                        y3="7.05530347"
                        yFract="0.88836939"
                        z3="3.39850717"
                        zFract="0.17212793"/>
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                        y3="4.35851085"
                        yFract="0.54880242"
                        z3="3.40683463"
                        zFract="0.1725497"/>
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                        xFract="0.43596306"
                        y3="4.3962303"
                        yFract="0.55355187"
                        z3="3.41444538"
                        zFract="0.17293517"/>
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                        id="a23"
                        x3="-1.56516805"
                        xFract="0.10312926"
                        y3="4.34902644"
                        yFract="0.54760819"
                        z3="3.39736004"
                        zFract="0.17206983"/>
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                        xFract="0.77031816"
                        y3="1.73417425"
                        yFract="0.21835876"
                        z3="3.36290683"
                        zFract="0.17032484"/>
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                        id="a25"
                        x3="2.98535008"
                        xFract="0.43595817"
                        y3="1.75385767"
                        yFract="0.2208372"
                        z3="3.40562827"
                        zFract="0.1724886"/>
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                        id="a26"
                        x3="-0.04572996"
                        xFract="0.1028496"
                        y3="1.71284043"
                        yFract="0.21567251"
                        z3="3.40567013"
                        zFract="0.17249072"/>
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                        y3="7.05186989"
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                        z3="7.04970655"
                        zFract="0.35705424"/>
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                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
               </bondArray>
               <formula concise="C18HIrO15Ti26">
                  <atomArray count="18 1 1 15 26" elementType="C H Ir O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1892.9425999999992</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">432.0000</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 Ir 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Ir H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 192.220 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">26 18 15 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">-560.24086843</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-560.21181105</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-560.23118264</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1765</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4752063E-04</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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                        zFract="0.41872754"/>
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                        x3="-1.40260736"
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                  <bond atomRefs2="a17 a36" order="S"/>
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                  <bond atomRefs2="a18 a52" order="S"/>
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                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
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                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
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                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
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                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
               </bondArray>
               <formula concise="C18HIrO15Ti26">
                  <atomArray count="18 1 1 15 26" elementType="C H Ir O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1892.9425999999992</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
