<?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">2026-02-25T11:04:39.000</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="7.94155954"
                        yFract="0.99996243"
                        z3="8.2931226"
                        zFract="0.4200309"/>
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                        id="a2"
                        x3="6.1839058"
                        xFract="0.68816954"
                        y3="0.22119091"
                        yFract="0.02785128"
                        z3="8.23175781"
                        zFract="0.41692289"/>
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                        id="a3"
                        x3="7.61428608"
                        xFract="0.99643496"
                        y3="2.64012152"
                        yFract="0.33243122"
                        z3="8.36441985"
                        zFract="0.42364197"/>
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                        y3="2.68260482"
                        yFract="0.33778051"
                        z3="8.30058547"
                        zFract="0.42040888"/>
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                        x3="-2.95712859"
                        xFract="0.01102803"
                        y3="5.29839796"
                        yFract="0.66714842"
                        z3="8.1973277"
                        zFract="0.41517907"/>
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                        id="a6"
                        x3="-0.10344858"
                        xFract="0.32582392"
                        y3="5.35580465"
                        yFract="0.67437679"
                        z3="8.17875819"
                        zFract="0.41423856"/>
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                        xFract="0.21617152"
                        y3="0.8490541"
                        yFract="0.10690875"
                        z3="5.80924422"
                        zFract="0.29422718"/>
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                        id="a8"
                        x3="4.52428155"
                        xFract="0.54952689"
                        y3="0.89318065"
                        yFract="0.11246495"
                        z3="5.75510813"
                        zFract="0.29148529"/>
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                        x3="7.6155299"
                        xFract="0.88940569"
                        y3="0.93752187"
                        yFract="0.11804818"
                        z3="5.76821366"
                        zFract="0.29214906"/>
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                        id="a10"
                        x3="-0.07928869"
                        xFract="0.21426979"
                        y3="3.54165843"
                        yFract="0.44594835"
                        z3="5.68592824"
                        zFract="0.28798146"/>
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                        xFract="0.55877584"
                        y3="3.56666425"
                        yFract="0.44909696"
                        z3="5.80823589"
                        zFract="0.29417611"/>
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                        id="a12"
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                        xFract="0.88658563"
                        y3="3.5692633"
                        yFract="0.44942422"
                        z3="5.74105252"
                        zFract="0.2907734"/>
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                        id="a13"
                        x3="-1.58556022"
                        xFract="0.21689245"
                        y3="6.19226297"
                        yFract="0.77969954"
                        z3="5.73587779"
                        zFract="0.29051131"/>
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                        xFract="0.5505992"
                        y3="6.16713032"
                        yFract="0.77653496"
                        z3="5.82286822"
                        zFract="0.29491721"/>
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                        xFract="0.88932355"
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                        z3="5.87088424"
                        zFract="0.29734913"/>
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                        xFract="0.77348897"
                        y3="7.08857938"
                        yFract="0.89255933"
                        z3="3.30445527"
                        zFract="0.16736438"/>
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                        x3="-0.00410415"
                        xFract="0.44527039"
                        y3="7.08017189"
                        yFract="0.8915007"
                        z3="3.16218696"
                        zFract="0.16015876"/>
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                        x3="-3.1164922"
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                        y3="7.06784089"
                        yFract="0.88994804"
                        z3="3.24478532"
                        zFract="0.16434221"/>
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                        xFract="0.77129616"
                        y3="4.46712965"
                        yFract="0.56247917"
                        z3="3.22368857"
                        zFract="0.1632737"/>
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                        y3="4.43454635"
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                        z3="3.21669127"
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                        y3="4.44427267"
                        yFract="0.55960113"
                        z3="3.12454882"
                        zFract="0.15825246"/>
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                        y3="1.76151576"
                        yFract="0.22180147"
                        z3="3.14558574"
                        zFract="0.15931794"/>
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                        id="a23"
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                        xFract="0.43787798"
                        y3="1.8194999"
                        yFract="0.22910255"
                        z3="3.22338471"
                        zFract="0.16325831"/>
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                        id="a24"
                        x3="-0.01424448"
                        xFract="0.10900721"
                        y3="1.75662516"
                        yFract="0.22118567"
                        z3="3.15293429"
                        zFract="0.15969013"/>
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                        x3="3.03849113"
                        xFract="0.78332004"
                        y3="7.18036113"
                        yFract="0.90411604"
                        z3="7.05700653"
                        zFract="0.35742397"/>
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                        y3="7.09794236"
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                        zFract="0.35728968"/>
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                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a42" 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 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <formula concise="C19H3O13RuTi24">
                  <atomArray count="19 3 13 1 24" elementType="C H O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1686.0734999999993</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 C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="6">Ti C O Ru C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">47.880 12.011 16.000 101.070 12.011 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">10.000 4.000 6.000 8.000 4.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">24 18 13 1 1 3</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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                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-531.84768045</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-531.86597094</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-531.85377728</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3588</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1390077E-05</array>
                  </module>
               </property>
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                  <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>
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                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 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 a42" 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="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <formula concise="C19H3O13RuTi24">
                  <atomArray count="19 3 13 1 24" elementType="C H O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1686.0734999999993</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
