<?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">2025-11-09T10:36:25.000</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="7.90686919"
                        yFract="0.99559439"
                        z3="8.30963379"
                        zFract="0.42086716"/>
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                        id="a2"
                        x3="6.28754652"
                        xFract="0.6921147"
                        y3="0.1030032"
                        yFract="0.01296966"
                        z3="8.32270239"
                        zFract="0.42152906"/>
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                        id="a3"
                        x3="7.64263204"
                        xFract="0.99188283"
                        y3="2.51735802"
                        yFract="0.31697344"
                        z3="8.40341322"
                        zFract="0.42561691"/>
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                        y3="2.61309895"
                        yFract="0.32902867"
                        z3="8.31290775"
                        zFract="0.42103298"/>
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                        x3="-2.9599218"
                        xFract="0.00867083"
                        y3="5.26445994"
                        yFract="0.66287511"
                        z3="8.25225848"
                        zFract="0.41796121"/>
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                        id="a6"
                        x3="-0.11531927"
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                        y3="5.29602144"
                        yFract="0.66684918"
                        z3="8.20623149"
                        zFract="0.41563003"/>
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                        id="a7"
                        x3="1.52900412"
                        xFract="0.22085278"
                        y3="0.85964997"
                        yFract="0.10824293"
                        z3="5.9046472"
                        zFract="0.29905916"/>
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                        id="a8"
                        x3="4.56150829"
                        xFract="0.55219269"
                        y3="0.87010765"
                        yFract="0.10955971"
                        z3="5.76097291"
                        zFract="0.29178233"/>
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                        id="a9"
                        x3="7.66984375"
                        xFract="0.88896056"
                        y3="0.83543787"
                        yFract="0.10519426"
                        z3="5.81741155"
                        zFract="0.29464084"/>
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                        id="a10"
                        x3="-0.06524852"
                        xFract="0.21531108"
                        y3="3.53295376"
                        yFract="0.4448523"
                        z3="5.71568059"
                        zFract="0.28948836"/>
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                        xFract="0.55682159"
                        y3="3.50873935"
                        yFract="0.44180334"
                        z3="5.88163647"
                        zFract="0.29789371"/>
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                        x3="6.08848767"
                        xFract="0.88438085"
                        y3="3.50168413"
                        yFract="0.44091498"
                        z3="5.7495711"
                        zFract="0.29120485"/>
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                        id="a13"
                        x3="-1.58672942"
                        xFract="0.21611488"
                        y3="6.18100332"
                        yFract="0.77828178"
                        z3="5.74543472"
                        zFract="0.29099535"/>
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                        xFract="0.55764643"
                        y3="6.15918132"
                        yFract="0.77553406"
                        z3="5.88614542"
                        zFract="0.29812208"/>
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                        y3="6.16669733"
                        yFract="0.77648044"
                        z3="5.95355684"
                        zFract="0.30153634"/>
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                        x3="3.0479084"
                        xFract="0.7744436"
                        y3="7.02190987"
                        yFract="0.88416463"
                        z3="3.26288274"
                        zFract="0.16525881"/>
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                        xFract="0.44776286"
                        y3="7.09094828"
                        yFract="0.89285761"
                        z3="3.22243344"
                        zFract="0.16321013"/>
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                        id="a18"
                        x3="-3.10751713"
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                        y3="7.08595277"
                        yFract="0.8922286"
                        z3="3.22419994"
                        zFract="0.1632996"/>
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                        id="a19"
                        x3="4.52977114"
                        xFract="0.77249693"
                        y3="4.42432796"
                        yFract="0.55708979"
                        z3="3.26150381"
                        zFract="0.16518897"/>
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                        id="a20"
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                        xFract="0.44197939"
                        y3="4.4330787"
                        yFract="0.55819164"
                        z3="3.22918552"
                        zFract="0.16355211"/>
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                        id="a21"
                        x3="-1.55117025"
                        xFract="0.11184284"
                        y3="4.46318557"
                        yFract="0.56198255"
                        z3="3.11661861"
                        zFract="0.15785081"/>
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                        id="a22"
                        x3="6.10707593"
                        xFract="0.7763856"
                        y3="1.75412245"
                        yFract="0.22087054"
                        z3="3.15718499"
                        zFract="0.15990542"/>
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                        id="a23"
                        x3="3.01935459"
                        xFract="0.44198684"
                        y3="1.79071781"
                        yFract="0.22547845"
                        z3="3.21726622"
                        zFract="0.16294842"/>
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                        id="a24"
                        x3="-0.02021996"
                        xFract="0.10610259"
                        y3="1.72032539"
                        yFract="0.21661498"
                        z3="3.24557034"
                        zFract="0.16438197"/>
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                        id="a25"
                        x3="3.03546132"
                        xFract="0.77502439"
                        y3="7.05269394"
                        yFract="0.88804081"
                        z3="7.05302672"
                        zFract="0.3572224"/>
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                        x3="-0.01498244"
                        xFract="0.44193294"
                        y3="7.04548758"
                        yFract="0.88713342"
                        z3="7.0638291"
                        zFract="0.35776952"/>
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                        x3="-3.03372595"
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                        y3="7.04743016"
                        yFract="0.88737802"
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                        zFract="0.3577963"/>
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                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a54" 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 a57" order="S"/>
               </bondArray>
               <formula concise="C18HO13RuTi24">
                  <atomArray count="18 1 13 1 24" elementType="C H O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1674.0627999999992</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">399.0000</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 Ru 04Feb2005|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Ru H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 101.070 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 8.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">24 18 13 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">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-516.76282490</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-516.76886929</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-516.76483970</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7673</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1811596E-04</array>
                  </module>
               </property>
            </propertyList>
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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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                        zFract="0.16438238"/>
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                  <bond atomRefs2="a17 a47" order="S"/>
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                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
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                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
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                  <bond atomRefs2="a20 a52" order="S"/>
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                  <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 a39" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
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                  <bond atomRefs2="a23 a51" order="S"/>
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                  <bond atomRefs2="a23 a53" order="S"/>
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                  <bond atomRefs2="a24 a53" order="S"/>
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                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
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               <formula concise="C18HO13RuTi24">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1674.0627999999992</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
