<?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">2025-11-09T10:36:48.000</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="0.01836483"
                        yFract="0.00231241"
                        z3="8.34179314"
                        zFract="0.42249597"/>
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                        id="a2"
                        x3="-1.48494438"
                        xFract="0.33663514"
                        y3="7.91901602"
                        yFract="0.99712386"
                        z3="8.35316652"
                        zFract="0.42307201"/>
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                        id="a3"
                        x3="6.15937529"
                        xFract="0.67638809"
                        y3="0.07520526"
                        yFract="0.00946948"
                        z3="8.20286966"
                        zFract="0.41545976"/>
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                        x3="-1.48884899"
                        xFract="0.00544378"
                        y3="2.66522954"
                        yFract="0.3355927"
                        z3="8.34259672"
                        zFract="0.42253667"/>
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                        x3="4.59311335"
                        xFract="0.66884669"
                        y3="2.66826508"
                        yFract="0.33597492"
                        z3="8.35919458"
                        zFract="0.42337732"/>
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                        id="a6"
                        x3="-3.04836945"
                        xFract="0.00096962"
                        y3="5.29533193"
                        yFract="0.66676236"
                        z3="8.26033993"
                        zFract="0.41837052"/>
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                        id="a7"
                        x3="-0.00690408"
                        xFract="0.33245195"
                        y3="5.29253052"
                        yFract="0.66640962"
                        z3="8.25926526"
                        zFract="0.41831609"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.18755527"
                        xFract="0.68028882"
                        y3="5.28450662"
                        yFract="0.66539929"
                        z3="8.22719101"
                        zFract="0.41669159"/>
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                        id="a9"
                        x3="1.49639385"
                        xFract="0.21733714"
                        y3="0.8602912"
                        yFract="0.10832367"
                        z3="5.83706836"
                        zFract="0.29563642"/>
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                        id="a10"
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                        xFract="0.54847829"
                        y3="0.8789899"
                        yFract="0.11067812"
                        z3="5.8108656"
                        zFract="0.2943093"/>
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                        id="a11"
                        x3="7.64350896"
                        xFract="0.88905129"
                        y3="0.88249218"
                        yFract="0.11111911"
                        z3="5.78306555"
                        zFract="0.29290128"/>
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                        id="a12"
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                        xFract="0.21737473"
                        y3="3.5038424"
                        yFract="0.44118674"
                        z3="5.80053905"
                        zFract="0.29378628"/>
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                        id="a13"
                        x3="3.00958772"
                        xFract="0.54833749"
                        y3="3.49687803"
                        yFract="0.44030982"
                        z3="5.77722663"
                        zFract="0.29260555"/>
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                        id="a14"
                        x3="6.08630932"
                        xFract="0.88447401"
                        y3="3.50693687"
                        yFract="0.44157638"
                        z3="5.79671739"
                        zFract="0.29359272"/>
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                        id="a15"
                        x3="-1.55830886"
                        xFract="0.21794352"
                        y3="6.16082306"
                        yFract="0.77574078"
                        z3="5.79575348"
                        zFract="0.2935439"/>
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                        id="a16"
                        x3="1.51017239"
                        xFract="0.55124896"
                        y3="6.14018654"
                        yFract="0.77314233"
                        z3="5.84482008"
                        zFract="0.29602903"/>
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                        id="a17"
                        x3="4.57110867"
                        xFract="0.88723446"
                        y3="6.17518757"
                        yFract="0.77754949"
                        z3="5.77394082"
                        zFract="0.29243913"/>
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                        id="a18"
                        x3="3.03363649"
                        xFract="0.77434242"
                        y3="7.04502242"
                        yFract="0.88707485"
                        z3="3.22427221"
                        zFract="0.16330326"/>
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                        id="a19"
                        x3="-0.02784237"
                        xFract="0.44241831"
                        y3="7.07547111"
                        yFract="0.8909088"
                        z3="3.2644135"
                        zFract="0.16533634"/>
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                        id="a20"
                        x3="-3.07793361"
                        xFract="0.10997463"
                        y3="7.07794317"
                        yFract="0.89122007"
                        z3="3.18443656"
                        zFract="0.16128566"/>
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                        id="a21"
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                        xFract="0.77813049"
                        y3="4.42418461"
                        yFract="0.55707174"
                        z3="3.21919423"
                        zFract="0.16304607"/>
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                        id="a22"
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                        xFract="0.4413105"
                        y3="4.44394387"
                        yFract="0.55955973"
                        z3="3.22807492"
                        zFract="0.16349586"/>
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                        id="a23"
                        x3="-1.55303708"
                        xFract="0.10993233"
                        y3="4.43607302"
                        yFract="0.55856867"
                        z3="3.18142302"
                        zFract="0.16113303"/>
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                        id="a24"
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                        xFract="0.77794689"
                        y3="1.76004048"
                        yFract="0.22161571"
                        z3="3.22972986"
                        zFract="0.16357968"/>
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                        id="a25"
                        x3="3.0819522"
                        xFract="0.44844988"
                        y3="1.78495266"
                        yFract="0.22475253"
                        z3="3.18175689"
                        zFract="0.16114994"/>
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                        id="a26"
                        x3="-0.02038036"
                        xFract="0.10829721"
                        y3="1.75546192"
                        yFract="0.2210392"
                        z3="3.22445622"
                        zFract="0.16331258"/>
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                        yFract="0.88754072"
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                        zFract="0.35697095"/>
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                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" 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 a61" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a25 a41" 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 a63" order="S"/>
                  <bond atomRefs2="a50 a64" order="S"/>
               </bondArray>
               <formula concise="C18HO18RhTi26">
                  <atomArray count="18 1 18 1 26" elementType="C H O Rh Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1851.629299999999</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">450.0000</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 Rh 04Feb2005|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Rh H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 102.906 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 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">-583.25606838</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-583.29055033</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-583.26756236</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1485</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6852738E-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="0.04527885"
                        xFract="0.0061145"
                        y3="0.01869567"
                        yFract="0.00235407"
                        z3="8.34196483"
                        zFract="0.42250467"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="-1.48487645"
                        xFract="0.33666848"
                        y3="7.91942797"
                        yFract="0.99717572"
                        z3="8.35340719"
                        zFract="0.42308421"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.15950008"
                        xFract="0.6764307"
                        y3="0.07566642"
                        yFract="0.00952755"
                        z3="8.20302066"
                        zFract="0.41546742"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="-1.48903626"
                        xFract="0.00544985"
                        y3="2.66565026"
                        yFract="0.33564567"
                        z3="8.34278371"
                        zFract="0.42254615"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="4.59324461"
                        xFract="0.66889137"
                        y3="2.6687477"
                        yFract="0.33603569"
                        z3="8.3593108"
                        zFract="0.42338322"/>
                  <atom elementType="Ti"
                        id="a6"
                        x3="-3.04844106"
                        xFract="0.00097988"
                        y3="5.29561874"
                        yFract="0.66679847"
                        z3="8.26023116"
                        zFract="0.41836502"/>
                  <atom elementType="Ti"
                        id="a7"
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         </module>
      </module>
   </module>
</module>
