<?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">2025-11-11T23:28:22.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467615100616</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077409</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                        yFract="0.99862715"
                        z3="8.29158671"
                        zFract="0.41995311"/>
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                        y3="7.84460733"
                        yFract="0.98775468"
                        z3="8.19356112"
                        zFract="0.4149883"/>
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                        y3="7.88358771"
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                        zFract="0.42262095"/>
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                        y3="2.71389788"
                        yFract="0.34172078"
                        z3="8.20379428"
                        zFract="0.41550659"/>
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                        z3="8.3659824"
                        zFract="0.42372111"/>
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                        xFract="0.34804605"
                        y3="5.42950668"
                        yFract="0.68365699"
                        z3="8.26207761"
                        zFract="0.41845853"/>
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                        id="a8"
                        x3="3.08960312"
                        xFract="0.6780251"
                        y3="5.41820843"
                        yFract="0.68223437"
                        z3="8.30016117"
                        zFract="0.42038739"/>
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                        xFract="0.21719249"
                        y3="0.86623139"
                        yFract="0.10907163"
                        z3="5.83631591"
                        zFract="0.29559831"/>
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                        xFract="0.54929288"
                        y3="0.87085109"
                        yFract="0.10965332"
                        z3="5.76327487"
                        zFract="0.29189892"/>
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                        y3="0.85217613"
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                        z3="5.74763717"
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                        y3="3.50870584"
                        yFract="0.44179912"
                        z3="5.84963487"
                        zFract="0.29627289"/>
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                        xFract="0.54999643"
                        y3="3.50712843"
                        yFract="0.4416005"
                        z3="5.84902399"
                        zFract="0.29624195"/>
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                        y3="3.51347826"
                        yFract="0.44240004"
                        z3="5.75100274"
                        zFract="0.29127736"/>
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                        z3="5.75473951"
                        zFract="0.29146662"/>
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                        xFract="0.55036396"
                        y3="6.13815866"
                        yFract="0.77288699"
                        z3="5.76076422"
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                        xFract="0.8849688"
                        y3="6.16204078"
                        yFract="0.77589411"
                        z3="5.79011082"
                        zFract="0.29325811"/>
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                        yFract="0.89067671"
                        z3="3.18069071"
                        zFract="0.16109594"/>
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                        y3="7.09252752"
                        yFract="0.89305646"
                        z3="3.18585082"
                        zFract="0.16135729"/>
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                        z3="3.1962289"
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                        y3="4.42097594"
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                        z3="3.2511897"
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                        y3="4.43144577"
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                        z3="3.25867212"
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                        id="a23"
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                        y3="4.43009899"
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                        z3="3.18541527"
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                        id="a24"
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                        xFract="0.77906217"
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                        yFract="0.22911447"
                        z3="3.13090306"
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                        id="a25"
                        x3="3.01997974"
                        xFract="0.44200756"
                        y3="1.78996413"
                        yFract="0.22538355"
                        z3="3.21708911"
                        zFract="0.16293945"/>
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                        x3="-0.03214533"
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                        y3="1.77465898"
                        yFract="0.2234564"
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                        zFract="0.35744385"/>
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                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
               </bondArray>
               <formula concise="C18HFeO13Ti26">
                  <atomArray count="18 1 1 13 26" elementType="C H Fe O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1724.5717999999993</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">419.0000</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 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">-539.86588927</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-539.87907305</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-539.87028386</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3085</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1355439E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
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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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                        zFract="0.4180031"/>
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                        x3="-1.56942166"
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                        yFract="0.99107973"
                        z3="8.21548199"
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                        z3="8.23557999"
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                        x3="-2.89473932"
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                        yFract="0.66179424"
                        z3="8.25278444"
                        zFract="0.41798786"/>
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                        z3="5.79934511"
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                        z3="5.76462436"
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                        z3="5.88393244"
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         </module>
      </module>
   </module>
</module>
