<?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">2025-11-09T10:37:12.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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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>
               <atomArray>
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                        y3="0.02437301"
                        yFract="0.00306893"
                        z3="8.33418851"
                        zFract="0.42211081"/>
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                        id="a2"
                        x3="3.08901227"
                        xFract="0.34062082"
                        y3="0.05999812"
                        yFract="0.00755467"
                        z3="8.34806701"
                        zFract="0.42281373"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.11909374"
                        xFract="0.66773081"
                        y3="0.00746519"
                        yFract="0.00093998"
                        z3="8.26298544"
                        zFract="0.41850451"/>
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                        xFract="0.0053943"
                        y3="2.69122134"
                        yFract="0.33886546"
                        z3="8.30736618"
                        zFract="0.42075231"/>
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                        x3="4.63563919"
                        xFract="0.67709232"
                        y3="2.7255794"
                        yFract="0.34319166"
                        z3="8.32113392"
                        zFract="0.42144962"/>
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                        id="a6"
                        x3="-3.03620111"
                        xFract="0.00530793"
                        y3="5.34316423"
                        yFract="0.67278517"
                        z3="8.29974793"
                        zFract="0.42036646"/>
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                        id="a7"
                        x3="0.03818725"
                        xFract="0.33814279"
                        y3="5.30482173"
                        yFract="0.66795727"
                        z3="8.34500175"
                        zFract="0.42265848"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.05750479"
                        xFract="0.67530391"
                        y3="5.43058177"
                        yFract="0.68379236"
                        z3="8.12343884"
                        zFract="0.41143674"/>
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                        id="a9"
                        x3="1.50545097"
                        xFract="0.21920633"
                        y3="0.87429349"
                        yFract="0.11008677"
                        z3="5.76775757"
                        zFract="0.29212596"/>
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                        id="a10"
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                        xFract="0.55073078"
                        y3="0.8683629"
                        yFract="0.10934002"
                        z3="5.801438"
                        zFract="0.29383181"/>
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                        id="a11"
                        x3="7.59086979"
                        xFract="0.88307341"
                        y3="0.87871496"
                        yFract="0.1106435"
                        z3="5.76644044"
                        zFract="0.29205925"/>
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                        id="a12"
                        x3="-0.04526914"
                        xFract="0.2151495"
                        y3="3.49578197"
                        yFract="0.44017181"
                        z3="5.76123728"
                        zFract="0.29179572"/>
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                        id="a13"
                        x3="3.05009913"
                        xFract="0.55459765"
                        y3="3.52614481"
                        yFract="0.44399495"
                        z3="5.8314332"
                        zFract="0.29535101"/>
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                        id="a14"
                        x3="6.08389001"
                        xFract="0.88462666"
                        y3="3.51355188"
                        yFract="0.44240931"
                        z3="5.80384303"
                        zFract="0.29395362"/>
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                        id="a15"
                        x3="-1.56015992"
                        xFract="0.21744441"
                        y3="6.15610146"
                        yFract="0.77514626"
                        z3="5.83697635"
                        zFract="0.29563176"/>
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                        id="a16"
                        x3="1.47426739"
                        xFract="0.54771788"
                        y3="6.14628914"
                        yFract="0.77391074"
                        z3="5.76164993"
                        zFract="0.29181662"/>
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                        id="a17"
                        x3="4.56936317"
                        xFract="0.8878566"
                        y3="6.18809278"
                        yFract="0.77917445"
                        z3="5.77789043"
                        zFract="0.29263917"/>
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                        id="a18"
                        x3="3.05656514"
                        xFract="0.77505065"
                        y3="7.01655817"
                        yFract="0.88349077"
                        z3="3.21376125"
                        zFract="0.1627709"/>
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                        id="a19"
                        x3="0.00473911"
                        xFract="0.4429895"
                        y3="7.02811095"
                        yFract="0.88494544"
                        z3="3.18365864"
                        zFract="0.16124626"/>
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                        id="a20"
                        x3="-3.03772455"
                        xFract="0.11257483"
                        y3="7.04959987"
                        yFract="0.88765122"
                        z3="3.21887181"
                        zFract="0.16302974"/>
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                        id="a21"
                        x3="4.57104673"
                        xFract="0.77523557"
                        y3="4.39633633"
                        yFract="0.55356522"
                        z3="3.22203737"
                        zFract="0.16319007"/>
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                        xFract="0.44138154"
                        y3="4.36399629"
                        yFract="0.54949312"
                        z3="3.22217795"
                        zFract="0.16319719"/>
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                        id="a23"
                        x3="-1.53113974"
                        xFract="0.10812572"
                        y3="4.36945004"
                        yFract="0.55017983"
                        z3="3.21945347"
                        zFract="0.1630592"/>
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                        id="a24"
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                        xFract="0.77486962"
                        y3="1.75308619"
                        yFract="0.22074006"
                        z3="3.22044659"
                        zFract="0.1631095"/>
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                        id="a25"
                        x3="3.05833664"
                        xFract="0.44329206"
                        y3="1.74393066"
                        yFract="0.21958724"
                        z3="3.20558029"
                        zFract="0.16235655"/>
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                        id="a26"
                        x3="-0.01324523"
                        xFract="0.10646199"
                        y3="1.7139534"
                        yFract="0.21581265"
                        z3="3.1833609"
                        zFract="0.16123118"/>
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                        yFract="0.89379312"
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                        zFract="0.35626501"/>
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                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a60" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a60" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a34 a63" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a49 a64" order="S"/>
               </bondArray>
               <formula concise="C18HFeO18Ti26">
                  <atomArray count="18 1 1 18 26" elementType="C H Fe O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1804.5687999999989</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">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">449.0000</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 Fe 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Fe H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 55.847 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 8.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">26 18 18 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">-583.55912354</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-583.55783564</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-583.55869424</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.2857</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3422676E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.170468</scalar>
                  <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>
               <atomArray>
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                        id="a1"
                        x3="0.03496649"
                        xFract="0.00535116"
                        y3="0.02443262"
                        yFract="0.00307644"
                        z3="8.33418234"
                        zFract="0.42211051"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="3.08892538"
                        xFract="0.3406072"
                        y3="0.05993244"
                        yFract="0.0075464"
                        z3="8.34764314"
                        zFract="0.42279227"/>
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                        id="a3"
                        x3="6.11914315"
                        xFract="0.66773704"
                        y3="0.00747908"
                        yFract="0.00094173"
                        z3="8.2631049"
                        zFract="0.41851057"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="-1.50413572"
                        xFract="0.00540011"
                        y3="2.69101324"
                        yFract="0.33883925"
                        z3="8.30698729"
                        zFract="0.42073313"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="4.63571439"
                        xFract="0.67709887"
                        y3="2.72555359"
                        yFract="0.34318841"
                        z3="8.32128484"
                        zFract="0.42145727"/>
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                        id="a6"
                        x3="-3.03609295"
                        xFract="0.00531252"
                        y3="5.34304961"
                        yFract="0.67277073"
                        z3="8.29988106"
                        zFract="0.42037321"/>
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                        id="a7"
                        x3="0.03823519"
                        xFract="0.33812249"
                        y3="5.30441633"
                        yFract="0.66790622"
                        z3="8.34515477"
                        zFract="0.42266624"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.05763191"
                        xFract="0.67531695"
                        y3="5.43056896"
                        yFract="0.68379074"
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                        zFract="0.4114421"/>
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         </module>
      </module>
   </module>
</module>
