<?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">2025-10-31T18:04:11.000</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="0.00454902"
                        yFract="0.00057279"
                        z3="8.23279951"
                        zFract="0.41697565"/>
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                        id="a2"
                        x3="6.31223135"
                        xFract="0.69800936"
                        y3="0.15387691"
                        yFract="0.01937543"
                        z3="8.32487503"
                        zFract="0.4216391"/>
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                        id="a3"
                        x3="7.6735129"
                        xFract="0.9993244"
                        y3="2.58207059"
                        yFract="0.32512173"
                        z3="8.37679248"
                        zFract="0.42426862"/>
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                        xFract="0.68101447"
                        y3="2.6154939"
                        yFract="0.32933023"
                        z3="8.32452082"
                        zFract="0.42162116"/>
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                        x3="6.14344234"
                        xFract="0.99939584"
                        y3="5.23336526"
                        yFract="0.65895982"
                        z3="8.18496336"
                        zFract="0.41455284"/>
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                        id="a6"
                        x3="-0.04265492"
                        xFract="0.32483382"
                        y3="5.23344857"
                        yFract="0.65897031"
                        z3="8.16786637"
                        zFract="0.41368691"/>
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                        id="a7"
                        x3="1.50197582"
                        xFract="0.2178239"
                        y3="0.85835449"
                        yFract="0.10807981"
                        z3="5.88375718"
                        zFract="0.29800112"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="4.55649361"
                        xFract="0.55178158"
                        y3="0.87226339"
                        yFract="0.10983115"
                        z3="5.76097646"
                        zFract="0.29178251"/>
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                        id="a9"
                        x3="7.66127734"
                        xFract="0.88863973"
                        y3="0.84517935"
                        yFract="0.10642086"
                        z3="5.84178878"
                        zFract="0.2958755"/>
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                        id="a10"
                        x3="-0.08959464"
                        xFract="0.21199673"
                        y3="3.52247829"
                        yFract="0.44353328"
                        z3="5.71334388"
                        zFract="0.28937001"/>
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                        id="a11"
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                        xFract="0.55471698"
                        y3="3.52259329"
                        yFract="0.44354776"
                        z3="5.8992162"
                        zFract="0.29878409"/>
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                        id="a12"
                        x3="6.0586798"
                        xFract="0.88139089"
                        y3="3.5058212"
                        yFract="0.4414359"
                        z3="5.76039085"
                        zFract="0.29175285"/>
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                        id="a13"
                        x3="-1.58771901"
                        xFract="0.2158958"
                        y3="6.17923753"
                        yFract="0.77805944"
                        z3="5.75027912"
                        zFract="0.29124071"/>
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                        id="a14"
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                        xFract="0.55669958"
                        y3="6.16926906"
                        yFract="0.77680426"
                        z3="5.86411143"
                        zFract="0.2970061"/>
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                        xFract="0.88261619"
                        y3="6.18026885"
                        yFract="0.7781893"
                        z3="5.93955789"
                        zFract="0.30082732"/>
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                        id="a16"
                        x3="3.03926125"
                        xFract="0.77307421"
                        y3="7.01513618"
                        yFract="0.88331172"
                        z3="3.25119859"
                        zFract="0.16466703"/>
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                        id="a17"
                        x3="-0.03424803"
                        xFract="0.4426193"
                        y3="7.08975851"
                        yFract="0.8927078"
                        z3="3.22168514"
                        zFract="0.16317223"/>
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                        id="a18"
                        x3="-3.12297157"
                        xFract="0.10471712"
                        y3="7.0724424"
                        yFract="0.89052744"
                        z3="3.25944036"
                        zFract="0.16508446"/>
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                        id="a19"
                        x3="4.52448418"
                        xFract="0.77147214"
                        y3="4.41720777"
                        yFract="0.55619325"
                        z3="3.29613907"
                        zFract="0.16694318"/>
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                        id="a20"
                        x3="1.49228319"
                        xFract="0.44273716"
                        y3="4.44760094"
                        yFract="0.56002021"
                        z3="3.25221975"
                        zFract="0.16471875"/>
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                        id="a21"
                        x3="-1.58082978"
                        xFract="0.10776634"
                        y3="4.44980743"
                        yFract="0.56029804"
                        z3="3.10734896"
                        zFract="0.15738132"/>
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                        id="a22"
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                        xFract="0.77470374"
                        y3="1.71669867"
                        yFract="0.21615832"
                        z3="3.21645691"
                        zFract="0.16290743"/>
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                        id="a23"
                        x3="3.01638336"
                        xFract="0.4416926"
                        y3="1.79119051"
                        yFract="0.22553797"
                        z3="3.22171397"
                        zFract="0.16317369"/>
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                        id="a24"
                        x3="-0.00398911"
                        xFract="0.10846234"
                        y3="1.72969432"
                        yFract="0.21779467"
                        z3="3.25745094"
                        zFract="0.1649837"/>
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                        id="a25"
                        x3="3.03562919"
                        xFract="0.77504976"
                        y3="7.05280616"
                        yFract="0.88805494"
                        z3="7.05648568"
                        zFract="0.35739759"/>
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                        id="a26"
                        x3="-0.01745947"
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                        y3="7.04516641"
                        yFract="0.88709298"
                        z3="7.06477662"
                        zFract="0.35781751"/>
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                        z3="7.07256111"
                        zFract="0.35821178"/>
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                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a43 a57" order="S"/>
               </bondArray>
               <formula concise="C18HIrO13Ti24">
                  <atomArray count="18 1 1 13 24" elementType="C H Ir O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1765.2097999999994</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 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">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">-515.68301069</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-515.68827240</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-515.68476460</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4328</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1121469E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
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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>
               </crystal>
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                        y3="0.00356389"
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                        z3="8.23329937"
                        zFract="0.41700098"/>
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                        id="a2"
                        x3="6.31181916"
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                        y3="0.14962146"
                        yFract="0.0188396"
                        z3="8.32392808"
                        zFract="0.42159115"/>
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                        id="a3"
                        x3="7.67314593"
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                        y3="2.58074677"
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                        z3="8.37767304"
                        zFract="0.42431323"/>
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                        y3="2.61381622"
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                        z3="8.32601989"
                        zFract="0.42169709"/>
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                        z3="8.18552057"
                        zFract="0.41458107"/>
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                        id="a6"
                        x3="-0.04280394"
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                        z3="8.16840982"
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                        y3="0.85715743"
                        yFract="0.10792908"
                        z3="5.88437143"
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                        id="a8"
                        x3="4.55694344"
                        xFract="0.55175962"
                        y3="0.87113584"
                        yFract="0.10968917"
                        z3="5.76126289"
                        zFract="0.29179702"/>
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                        x3="7.66139226"
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                        y3="0.84421303"
                        yFract="0.10629918"
                        z3="5.84175689"
                        zFract="0.29587389"/>
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                        id="a10"
                        x3="-0.08998129"
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                        y3="3.52142916"
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                        z3="5.71425254"
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                        x3="3.05418309"
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                        y3="3.52042494"
                        yFract="0.44327473"
                        z3="5.89969984"
                        zFract="0.29880859"/>
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                        id="a12"
                        x3="6.05925625"
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                        y3="3.50374349"
                        yFract="0.44117428"
                        z3="5.76045847"
                        zFract="0.29175628"/>
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                        id="a13"
                        x3="-1.58770218"
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                        y3="6.17844753"
                        yFract="0.77795996"
                        z3="5.7508509"
                        zFract="0.29126968"/>
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                        id="a14"
                        x3="1.54382159"
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                        y3="6.16783171"
                        yFract="0.77662327"
                        z3="5.86508957"
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                        z3="5.94011207"
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                        y3="1.7285725"
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                        z3="3.25542818"
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                        y3="7.05241771"
                        yFract="0.88800602"
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                        z3="7.06562049"
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                        x3="-3.02220003"
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                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a46" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a56" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a6 a14" 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 a36" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a56" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a56" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a42" 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 a39" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a43 a57" order="S"/>
               </bondArray>
               <formula concise="C18HIrO13Ti24">
                  <atomArray count="18 1 1 13 24" elementType="C H Ir O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1765.2097999999994</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
