<?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">2026-02-25T11:04:38.000</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">19.744077496266254</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">89.99</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
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                        y3="7.83420175"
                        yFract="0.98644446"
                        z3="8.24453223"
                        zFract="0.41756989"/>
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                        id="a2"
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                        xFract="0.69788274"
                        y3="0.12149597"
                        yFract="0.01529818"
                        z3="8.30440575"
                        zFract="0.42060237"/>
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                        xFract="0.98778821"
                        y3="2.54485083"
                        yFract="0.3204352"
                        z3="8.36661539"
                        zFract="0.42375317"/>
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                        z3="8.26349425"
                        zFract="0.41853028"/>
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                        xFract="0.01079217"
                        y3="5.29215725"
                        yFract="0.66636262"
                        z3="8.1982148"
                        zFract="0.415224"/>
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                        y3="5.29663543"
                        yFract="0.66692649"
                        z3="8.15158047"
                        zFract="0.41286206"/>
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                        x3="1.52331238"
                        xFract="0.21863428"
                        y3="0.83521216"
                        yFract="0.10516584"
                        z3="5.78346003"
                        zFract="0.29292126"/>
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                        id="a8"
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                        xFract="0.55007978"
                        y3="0.88635034"
                        yFract="0.11160491"
                        z3="5.75045721"
                        zFract="0.29124973"/>
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                        id="a9"
                        x3="7.66548382"
                        xFract="0.88777534"
                        y3="0.82510487"
                        yFract="0.10389318"
                        z3="5.77892758"
                        zFract="0.2926917"/>
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                        xFract="0.21196803"
                        y3="3.52006961"
                        yFract="0.44322999"
                        z3="5.64635815"
                        zFract="0.28597731"/>
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                        xFract="0.55809764"
                        y3="3.53962214"
                        yFract="0.44569195"
                        z3="5.77363183"
                        zFract="0.29242348"/>
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                        xFract="0.88361006"
                        y3="3.49875938"
                        yFract="0.44054671"
                        z3="5.73860188"
                        zFract="0.29064928"/>
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                        x3="-1.5885465"
                        xFract="0.21419976"
                        y3="6.15466446"
                        yFract="0.77496532"
                        z3="5.72986651"
                        zFract="0.29020685"/>
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                        xFract="0.55843939"
                        y3="6.18597071"
                        yFract="0.77890725"
                        z3="5.84482403"
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                        yFract="0.77856932"
                        z3="5.93182315"
                        zFract="0.30043557"/>
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                        xFract="0.77451667"
                        y3="7.02744741"
                        yFract="0.88486189"
                        z3="3.23270767"
                        zFract="0.1637305"/>
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                        xFract="0.44976517"
                        y3="7.08906034"
                        yFract="0.89261989"
                        z3="3.21594652"
                        zFract="0.16288158"/>
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                        y3="7.07984048"
                        yFract="0.89145897"
                        z3="3.22605727"
                        zFract="0.16339367"/>
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                        xFract="0.77669341"
                        y3="4.45232118"
                        yFract="0.56061456"
                        z3="3.24874953"
                        zFract="0.16454299"/>
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                        yFract="0.55805992"
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                        y3="4.46891768"
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                        z3="3.09424818"
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                        xFract="0.77596224"
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                        yFract="0.21837274"
                        z3="3.18272336"
                        zFract="0.16119889"/>
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                        xFract="0.44544437"
                        y3="1.82392677"
                        yFract="0.22965996"
                        z3="3.13328755"
                        zFract="0.15869506"/>
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                        id="a24"
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                        xFract="0.10930827"
                        y3="1.72209984"
                        yFract="0.21683841"
                        z3="3.17915462"
                        zFract="0.16101814"/>
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                        xFract="0.77516721"
                        y3="7.0510684"
                        yFract="0.88783613"
                        z3="7.04747567"
                        zFract="0.35694125"/>
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                        y3="7.04595932"
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                        zFract="0.35722638"/>
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                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 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 a51" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <formula concise="C19HO15RuTi24">
                  <atomArray count="19 1 15 1 24" elementType="C H O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1718.0722999999991</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-06</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0500</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">415.0000</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="7">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Ru 04Feb2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="7">Ti C O Ru C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="7">47.880 12.011 16.000 101.070 12.011 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="7">10.000 4.000 6.000 8.000 4.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="7">24 18 13 1 1 2 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">-539.18520107</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-539.17438890</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-539.18159701</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3015</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2780490E-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">19.74407708723467</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">89.99</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="-1.31161922"
                        xFract="0.35040553"
                        y3="7.83887487"
                        yFract="0.98703287"
                        z3="8.24198585"
                        zFract="0.41744093"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="6.29235864"
                        xFract="0.6929508"
                        y3="0.10929423"
                        yFract="0.0137618"
                        z3="8.26128676"
                        zFract="0.41841848"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="7.56467262"
                        xFract="0.98403756"
                        y3="2.52914096"
                        yFract="0.31845709"
                        z3="8.38172218"
                        zFract="0.42451831"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="4.66388792"
                        xFract="0.67789249"
                        y3="2.69070674"
                        yFract="0.33880066"
                        z3="8.2643244"
                        zFract="0.41857233"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="-2.95980858"
                        xFract="0.00878587"
                        y3="5.2674259"
                        yFract="0.66324856"
                        z3="8.19916488"
                        zFract="0.41527213"/>
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                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
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               <formula concise="C19HO15RuTi24">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1718.0722999999991</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
