<?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">
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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="0.00216479"
                        yFract="0.00027258"
                        z3="8.31401263"
                        zFract="0.42108894"/>
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                        id="a2"
                        x3="3.09327466"
                        xFract="0.33854043"
                        y3="0.01957112"
                        yFract="0.0024643"
                        z3="8.34004993"
                        zFract="0.42240768"/>
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                        id="a3"
                        x3="6.15489827"
                        xFract="0.67247583"
                        y3="0.02081847"
                        yFract="0.00262136"
                        z3="8.26300341"
                        zFract="0.41850542"/>
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                        y3="2.69774946"
                        yFract="0.33968745"
                        z3="8.33099234"
                        zFract="0.42194893"/>
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                        xFract="0.67354324"
                        y3="2.65699145"
                        yFract="0.3345554"
                        z3="8.30110592"
                        zFract="0.42043524"/>
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                        id="a6"
                        x3="-3.05757256"
                        xFract="0.00241522"
                        y3="5.33423369"
                        yFract="0.67166068"
                        z3="8.26188056"
                        zFract="0.41844855"/>
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                        x3="0.02999293"
                        xFract="0.34004465"
                        y3="5.34922331"
                        yFract="0.6735481"
                        z3="8.33977391"
                        zFract="0.4223937"/>
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                        id="a8"
                        x3="3.05956856"
                        xFract="0.67571024"
                        y3="5.43346125"
                        yFract="0.68415493"
                        z3="8.1235346"
                        zFract="0.41144159"/>
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                        x3="1.52536372"
                        xFract="0.22036437"
                        y3="0.85819756"
                        yFract="0.10806005"
                        z3="5.77540307"
                        zFract="0.29251319"/>
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                        x3="4.54803284"
                        xFract="0.55058098"
                        y3="0.86784787"
                        yFract="0.10927517"
                        z3="5.80491158"
                        zFract="0.29400774"/>
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                        id="a11"
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                        xFract="0.88821004"
                        y3="0.89416592"
                        yFract="0.11258901"
                        z3="5.7787876"
                        zFract="0.29268461"/>
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                        xFract="0.21843707"
                        y3="3.51931092"
                        yFract="0.44313446"
                        z3="5.76261009"
                        zFract="0.29186525"/>
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                        id="a13"
                        x3="3.0208005"
                        xFract="0.55033512"
                        y3="3.50918672"
                        yFract="0.44185967"
                        z3="5.84185018"
                        zFract="0.29587861"/>
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                        id="a14"
                        x3="6.08265915"
                        xFract="0.88451435"
                        y3="3.51389989"
                        yFract="0.44245313"
                        z3="5.80012265"
                        zFract="0.29376519"/>
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                        x3="-1.55344255"
                        xFract="0.2175775"
                        y3="6.14658061"
                        yFract="0.77394744"
                        z3="5.82868503"
                        zFract="0.29521182"/>
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                        x3="1.47932761"
                        xFract="0.54832118"
                        y3="6.14710723"
                        yFract="0.77401375"
                        z3="5.774189"
                        zFract="0.2924517"/>
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                        x3="4.56581617"
                        xFract="0.88633442"
                        y3="6.17005848"
                        yFract="0.77690366"
                        z3="5.76425043"
                        zFract="0.29194833"/>
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                        id="a18"
                        x3="3.03807683"
                        xFract="0.77492253"
                        y3="7.04654583"
                        yFract="0.88726667"
                        z3="3.21635503"
                        zFract="0.16290227"/>
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                        id="a19"
                        x3="-0.01798054"
                        xFract="0.44192516"
                        y3="7.05055686"
                        yFract="0.88777172"
                        z3="3.21865344"
                        zFract="0.16301868"/>
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                        id="a20"
                        x3="-3.03824539"
                        xFract="0.11368587"
                        y3="7.06814943"
                        yFract="0.88998689"
                        z3="3.20178943"
                        zFract="0.16216455"/>
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                        xFract="0.77517055"
                        y3="4.43257161"
                        yFract="0.55812779"
                        z3="3.22480589"
                        zFract="0.16333029"/>
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                        xFract="0.44133135"
                        y3="4.39870554"
                        yFract="0.55386354"
                        z3="3.22191536"
                        zFract="0.16318389"/>
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                        id="a23"
                        x3="-1.53153838"
                        xFract="0.10807955"
                        y3="4.36940715"
                        yFract="0.55017443"
                        z3="3.2163959"
                        zFract="0.16290434"/>
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                        id="a24"
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                        xFract="0.77506555"
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                        yFract="0.22493221"
                        z3="3.2165655"
                        zFract="0.16291293"/>
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                        id="a25"
                        x3="3.0591773"
                        xFract="0.44590085"
                        y3="1.78391188"
                        yFract="0.22462148"
                        z3="3.21887339"
                        zFract="0.16302982"/>
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                        id="a26"
                        x3="-0.01658603"
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                        y3="1.71339112"
                        yFract="0.21574185"
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                        z3="7.03396401"
                        zFract="0.35625691"/>
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                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a43" 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 a36" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a55" 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 a42" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a43" 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="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">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-582.77151225</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-582.80276255</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-582.78192901</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1914</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.6976961E-08</array>
                  </module>
               </property>
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               <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>
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                        y3="0.00205709"
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                        z3="8.31394878"
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                        yFract="0.00246086"
                        z3="8.34005383"
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                        z3="8.12347563"
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                        z3="5.77535963"
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                        z3="5.76259524"
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                        x3="-0.01654782"
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         </module>
      </module>
   </module>
</module>
