<?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">2026-02-25T11:04:40.000</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="7.87483245"
                        yFract="0.99156048"
                        z3="8.29648344"
                        zFract="0.42020112"/>
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                        id="a2"
                        x3="6.30706945"
                        xFract="0.696411"
                        y3="0.13878428"
                        yFract="0.01747504"
                        z3="8.3181111"
                        zFract="0.42129652"/>
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                        id="a3"
                        x3="7.58956011"
                        xFract="0.98773924"
                        y3="2.54482939"
                        yFract="0.3204325"
                        z3="8.37407075"
                        zFract="0.42413077"/>
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                        xFract="0.676678"
                        y3="2.68970349"
                        yFract="0.33867434"
                        z3="8.30727141"
                        zFract="0.42074751"/>
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                        x3="-2.94030883"
                        xFract="0.01054632"
                        y3="5.26161771"
                        yFract="0.66251723"
                        z3="8.2204182"
                        zFract="0.41634856"/>
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                        id="a6"
                        x3="-0.09257452"
                        xFract="0.3231794"
                        y3="5.29496764"
                        yFract="0.66671649"
                        z3="8.19234962"
                        zFract="0.41492694"/>
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                        id="a7"
                        x3="1.55832581"
                        xFract="0.22181619"
                        y3="0.82512036"
                        yFract="0.10389513"
                        z3="5.8613364"
                        zFract="0.29686555"/>
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                        id="a8"
                        x3="4.57313383"
                        xFract="0.55303102"
                        y3="0.86422607"
                        yFract="0.10881913"
                        z3="5.76395525"
                        zFract="0.29193338"/>
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                        id="a9"
                        x3="7.67936534"
                        xFract="0.88895246"
                        y3="0.81976278"
                        yFract="0.10322053"
                        z3="5.80578979"
                        zFract="0.29405222"/>
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                        id="a10"
                        x3="-0.05611993"
                        xFract="0.21420504"
                        y3="3.50050675"
                        yFract="0.44076673"
                        z3="5.72433343"
                        zFract="0.28992661"/>
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                        id="a11"
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                        xFract="0.55743798"
                        y3="3.51305782"
                        yFract="0.4423471"
                        z3="5.80076078"
                        zFract="0.29379751"/>
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                        x3="6.0882439"
                        xFract="0.88288958"
                        y3="3.47935535"
                        yFract="0.43810345"
                        z3="5.74719372"
                        zFract="0.29108444"/>
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                        id="a13"
                        x3="-1.57875734"
                        xFract="0.21481105"
                        y3="6.14742093"
                        yFract="0.77405325"
                        z3="5.74365341"
                        zFract="0.29090513"/>
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                        id="a14"
                        x3="1.56478808"
                        xFract="0.55733238"
                        y3="6.14317434"
                        yFract="0.77351854"
                        z3="5.88070633"
                        zFract="0.2978466"/>
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                        xFract="0.88494303"
                        y3="6.16603292"
                        yFract="0.77639678"
                        z3="5.93914919"
                        zFract="0.30080662"/>
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                        id="a16"
                        x3="3.05862577"
                        xFract="0.77562419"
                        y3="7.02262956"
                        yFract="0.88425525"
                        z3="3.25801444"
                        zFract="0.16501224"/>
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                        id="a17"
                        x3="0.03922775"
                        xFract="0.45022387"
                        y3="7.08380823"
                        yFract="0.89195857"
                        z3="3.22187686"
                        zFract="0.16318194"/>
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                        id="a18"
                        x3="-3.09326556"
                        xFract="0.10820574"
                        y3="7.07692844"
                        yFract="0.8910923"
                        z3="3.23068034"
                        zFract="0.16362782"/>
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                        id="a19"
                        x3="4.55788793"
                        xFract="0.77703381"
                        y3="4.44822017"
                        yFract="0.56009818"
                        z3="3.25090322"
                        zFract="0.16465207"/>
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                        id="a20"
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                        xFract="0.44243255"
                        y3="4.42681162"
                        yFract="0.55740252"
                        z3="3.25570952"
                        zFract="0.1648955"/>
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                        id="a21"
                        x3="-1.54881187"
                        xFract="0.11211508"
                        y3="4.46393162"
                        yFract="0.56207649"
                        z3="3.11150786"
                        zFract="0.15759196"/>
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                        id="a22"
                        x3="6.12578587"
                        xFract="0.77717532"
                        y3="1.73477743"
                        yFract="0.21843471"
                        z3="3.18005771"
                        zFract="0.16106388"/>
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                        id="a23"
                        x3="3.03593277"
                        xFract="0.44567275"
                        y3="1.82106048"
                        yFract="0.22929905"
                        z3="3.13765237"
                        zFract="0.15891613"/>
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                        id="a24"
                        x3="0.00375367"
                        xFract="0.10825593"
                        y3="1.71352994"
                        yFract="0.21575933"
                        z3="3.22425641"
                        zFract="0.16330246"/>
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                        id="a25"
                        x3="3.03805315"
                        xFract="0.77512553"
                        y3="7.05095944"
                        yFract="0.88782241"
                        z3="7.05072495"
                        zFract="0.35710582"/>
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                        id="a26"
                        x3="0.03382767"
                        xFract="0.44678569"
                        y3="7.0391769"
                        yFract="0.88633881"
                        z3="7.06919455"
                        zFract="0.35804127"/>
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                        x3="-3.02276172"
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                        y3="7.03946606"
                        yFract="0.88637522"
                        z3="7.06877361"
                        zFract="0.35801995"/>
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                  <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 a55" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <formula concise="C18HO14RuTi24">
                  <atomArray count="18 1 14 1 24" elementType="C H O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1690.0621999999992</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">405.0000</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="6">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Ru 04Feb2005|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="6">Ti C O Ru O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">47.880 12.011 16.000 101.070 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">10.000 4.000 6.000 8.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">24 18 13 1 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">-523.06859756</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-523.07421015</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-523.07046842</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4620</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3408439E-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>
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         </module>
      </module>
   </module>
</module>
