<?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">2025-11-09T10:36:26.000</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="7.91085219"
                        yFract="0.99609591"
                        z3="8.26070638"
                        zFract="0.41838908"/>
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                        id="a2"
                        x3="-1.39581629"
                        xFract="0.34538975"
                        y3="7.90369737"
                        yFract="0.99519501"
                        z3="8.29921642"
                        zFract="0.42033954"/>
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                        id="a3"
                        x3="6.17074755"
                        xFract="0.67913539"
                        y3="0.09914528"
                        yFract="0.01248389"
                        z3="8.36235126"
                        zFract="0.4235372"/>
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                        y3="2.60517512"
                        yFract="0.32803094"
                        z3="8.31473368"
                        zFract="0.42112546"/>
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                        xFract="0.67751166"
                        y3="2.60749533"
                        yFract="0.32832309"
                        z3="8.30236342"
                        zFract="0.42049893"/>
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                        id="a6"
                        x3="-3.02227649"
                        xFract="0.00505058"
                        y3="5.3149584"
                        yFract="0.66923363"
                        z3="8.37041652"
                        zFract="0.42394569"/>
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                        id="a7"
                        x3="-0.00166682"
                        xFract="0.33703736"
                        y3="5.35629268"
                        yFract="0.67443824"
                        z3="8.25392666"
                        zFract="0.4180457"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.14532275"
                        xFract="0.6816385"
                        y3="5.37909343"
                        yFract="0.6773092"
                        z3="8.22385426"
                        zFract="0.41652259"/>
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                        id="a9"
                        x3="1.49630265"
                        xFract="0.21735142"
                        y3="0.86067598"
                        yFract="0.10837212"
                        z3="5.84955155"
                        zFract="0.29626867"/>
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                        id="a10"
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                        xFract="0.54890709"
                        y3="0.87802664"
                        yFract="0.11055683"
                        z3="5.77688012"
                        zFract="0.292588"/>
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                        id="a11"
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                        xFract="0.88464397"
                        y3="0.86573097"
                        yFract="0.10900862"
                        z3="5.79384068"
                        zFract="0.29344702"/>
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                        id="a12"
                        x3="-0.03789425"
                        xFract="0.21662002"
                        y3="3.50636561"
                        yFract="0.44150445"
                        z3="5.84413358"
                        zFract="0.29599426"/>
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                        id="a13"
                        x3="3.02183085"
                        xFract="0.55029949"
                        y3="3.50683617"
                        yFract="0.4415637"
                        z3="5.84794952"
                        zFract="0.29618753"/>
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                        id="a14"
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                        xFract="0.88474764"
                        y3="3.51786074"
                        yFract="0.44295186"
                        z3="5.80289433"
                        zFract="0.29390557"/>
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                        x3="-1.5820308"
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                        z3="5.78566959"
                        zFract="0.29303317"/>
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                        id="a16"
                        x3="1.49544452"
                        xFract="0.55013226"
                        y3="6.1479586"
                        yFract="0.77412095"
                        z3="5.80326591"
                        zFract="0.29392439"/>
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                        id="a17"
                        x3="4.57497907"
                        xFract="0.88603652"
                        y3="6.14945611"
                        yFract="0.77430951"
                        z3="5.77761677"
                        zFract="0.29262531"/>
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                        id="a18"
                        x3="3.05367667"
                        xFract="0.77544514"
                        y3="7.02782711"
                        yFract="0.8849097"
                        z3="3.18440714"
                        zFract="0.16128417"/>
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                        id="a19"
                        x3="-0.05220862"
                        xFract="0.4404363"
                        y3="7.08619301"
                        yFract="0.89225885"
                        z3="3.22303346"
                        zFract="0.16324052"/>
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                        id="a20"
                        x3="-3.09252195"
                        xFract="0.10865797"
                        y3="7.08229745"
                        yFract="0.89176834"
                        z3="3.21785439"
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                        x3="4.56400894"
                        xFract="0.77275453"
                        y3="4.36911799"
                        yFract="0.55013802"
                        z3="3.25111527"
                        zFract="0.16466281"/>
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                        xFract="0.44100355"
                        y3="4.42622448"
                        yFract="0.55732859"
                        z3="3.26303378"
                        zFract="0.16526646"/>
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                        id="a23"
                        x3="-1.51232749"
                        xFract="0.11219947"
                        y3="4.40157255"
                        yFract="0.55422454"
                        z3="3.21965663"
                        zFract="0.16306949"/>
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                        id="a24"
                        x3="6.07959025"
                        xFract="0.77539055"
                        y3="1.78592395"
                        yFract="0.22487483"
                        z3="3.21545016"
                        zFract="0.16285644"/>
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                        id="a25"
                        x3="3.01713387"
                        xFract="0.44129315"
                        y3="1.78354584"
                        yFract="0.22457539"
                        z3="3.21982288"
                        zFract="0.16307791"/>
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                        id="a26"
                        x3="-0.04845634"
                        xFract="0.10420857"
                        y3="1.73914815"
                        yFract="0.21898505"
                        z3="3.28255751"
                        zFract="0.1662553"/>
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                        yFract="0.88772637"
                        z3="7.05931896"
                        zFract="0.35754109"/>
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                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
               </bondArray>
               <formula concise="C18HO15PdTi26">
                  <atomArray count="18 1 15 1 26" elementType="C H O Pd Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1807.1455999999991</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">433.0000</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 Pd 04Jan2005|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Pd H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 106.420 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 10.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">26 18 15 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">-556.66038996</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-556.62514348</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-556.64864113</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.0996</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5453762E-04</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">19.744077</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>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="4.54273511"
                        xFract="0.99341213"
                        y3="7.91082838"
                        yFract="0.9960929"
                        z3="8.26069843"
                        zFract="0.41838869"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="-1.39581187"
                        xFract="0.34538918"
                        y3="7.90368068"
                        yFract="0.9951929"
                        z3="8.29921694"
                        zFract="0.42033958"/>
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                        id="a3"
                        x3="6.17075678"
                        xFract="0.67913491"
                        y3="0.09912204"
                        yFract="0.01248096"
                        z3="8.36235625"
                        zFract="0.42353746"/>
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                        id="a4"
                        x3="7.62455562"
                        xFract="0.99543929"
                        y3="2.6051577"
                        yFract="0.32802874"
                        z3="8.3147331"
                        zFract="0.42112544"/>
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                        id="a5"
                        x3="4.70766713"
                        xFract="0.67751137"
                        y3="2.6074798"
                        yFract="0.32832113"
                        z3="8.30236589"
                        zFract="0.42049906"/>
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                        id="a6"
                        x3="-3.02226828"
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                        y3="5.31493868"
                        yFract="0.66923114"
                        z3="8.37041644"
                        zFract="0.42394569"/>
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                        id="a7"
                        x3="-0.00166003"
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                        y3="5.35627324"
                        yFract="0.67443579"
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                        zFract="0.41804594"/>
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         </module>
      </module>
   </module>
</module>
