<?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">2025-10-31T18:04:45.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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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="0.02762194"
                        yFract="0.00347802"
                        z3="8.38157212"
                        zFract="0.4245107"/>
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                        id="a2"
                        x3="3.06536356"
                        xFract="0.33711889"
                        y3="0.04533522"
                        yFract="0.00570839"
                        z3="8.38292696"
                        zFract="0.42457932"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.14390893"
                        xFract="0.67346458"
                        y3="0.05555758"
                        yFract="0.00699554"
                        z3="8.35836"
                        zFract="0.42333505"/>
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                        y3="2.70728851"
                        yFract="0.34088856"
                        z3="8.37686257"
                        zFract="0.42427217"/>
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                        xFract="0.67435562"
                        y3="2.7051076"
                        yFract="0.34061395"
                        z3="8.37590893"
                        zFract="0.42422387"/>
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                        id="a6"
                        x3="-3.02694494"
                        xFract="0.00650105"
                        y3="5.34608326"
                        yFract="0.67315272"
                        z3="8.33802735"
                        zFract="0.42230524"/>
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                        xFract="0.33926154"
                        y3="5.34949834"
                        yFract="0.67358273"
                        z3="8.38721064"
                        zFract="0.42479628"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.09276606"
                        xFract="0.67197295"
                        y3="5.31659943"
                        yFract="0.66944026"
                        z3="8.38473157"
                        zFract="0.42467072"/>
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                        id="a9"
                        x3="1.50453493"
                        xFract="0.21638954"
                        y3="0.83113902"
                        yFract="0.10465297"
                        z3="5.73718248"
                        zFract="0.29057739"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="4.56019733"
                        xFract="0.55021672"
                        y3="0.84099256"
                        yFract="0.10589368"
                        z3="5.76215005"
                        zFract="0.29184195"/>
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                        xFract="0.8830307"
                        y3="0.83307548"
                        yFract="0.1048968"
                        z3="5.75091133"
                        zFract="0.29127273"/>
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                        id="a12"
                        x3="-0.05338331"
                        xFract="0.21462101"
                        y3="3.50144174"
                        yFract="0.44088446"
                        z3="5.73231695"
                        zFract="0.29033096"/>
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                        id="a13"
                        x3="3.03321626"
                        xFract="0.55124377"
                        y3="3.50211473"
                        yFract="0.4409692"
                        z3="5.7413706"
                        zFract="0.29078951"/>
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                        id="a14"
                        x3="6.08866792"
                        xFract="0.88311117"
                        y3="3.48120469"
                        yFract="0.43833631"
                        z3="5.74729579"
                        zFract="0.29108961"/>
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                        x3="-1.55098124"
                        xFract="0.21852239"
                        y3="6.15732586"
                        yFract="0.77530043"
                        z3="5.75759884"
                        zFract="0.29161144"/>
                  <atom elementType="Ti"
                        id="a16"
                        x3="1.49878322"
                        xFract="0.54915924"
                        y3="6.12672064"
                        yFract="0.77144677"
                        z3="5.76500366"
                        zFract="0.29198648"/>
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                        id="a17"
                        x3="4.53763472"
                        xFract="0.88157729"
                        y3="6.14330927"
                        yFract="0.77353553"
                        z3="5.75283361"
                        zFract="0.29137009"/>
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                        id="a18"
                        x3="3.02522406"
                        xFract="0.77142967"
                        y3="7.0133279"
                        yFract="0.88308403"
                        z3="3.12681169"
                        zFract="0.15836707"/>
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                        id="a19"
                        x3="-0.00372252"
                        xFract="0.44414588"
                        y3="7.06113455"
                        yFract="0.88910361"
                        z3="3.15727502"
                        zFract="0.15990998"/>
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                        id="a20"
                        x3="-3.07791027"
                        xFract="0.10838461"
                        y3="7.05264732"
                        yFract="0.88803494"
                        z3="3.15354537"
                        zFract="0.15972108"/>
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                        id="a21"
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                        xFract="0.78392553"
                        y3="4.40923136"
                        yFract="0.5551889"
                        z3="3.13117098"
                        zFract="0.15858786"/>
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                        xFract="0.44525239"
                        y3="4.36793473"
                        yFract="0.54998903"
                        z3="3.12641246"
                        zFract="0.15834685"/>
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                        id="a23"
                        x3="-1.50407884"
                        xFract="0.11694027"
                        y3="4.46258699"
                        yFract="0.56190718"
                        z3="3.12297206"
                        zFract="0.1581726"/>
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                        id="a24"
                        x3="6.17038568"
                        xFract="0.78385133"
                        y3="1.76305029"
                        yFract="0.22199469"
                        z3="3.12276336"
                        zFract="0.15816203"/>
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                        id="a25"
                        x3="3.11276745"
                        xFract="0.45021389"
                        y3="1.75959812"
                        yFract="0.22156001"
                        z3="3.12683143"
                        zFract="0.15836807"/>
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                        id="a26"
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                        xFract="0.11205353"
                        y3="1.72239266"
                        yFract="0.21687528"
                        z3="3.12745929"
                        zFract="0.15839987"/>
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                        xFract="0.77895898"
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                        yFract="0.89139447"
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                        zFract="0.35688793"/>
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                        y3="4.43254588"
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                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a60" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a60" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a34 a63" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
               </bondArray>
               <formula concise="C18O18PdTi26">
                  <atomArray count="18 18 1 26" elementType="C O Pd Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1855.143799999999</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">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">450.0000</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="4">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Pd 04Jan2005</array>
                  <array dictRef="cc:atomType" size="4">Ti C O Pd</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 106.420</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 4.000 6.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">26 18 18 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">
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               <property dictRef="cc:energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-578.34017306</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-578.35655031</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-578.34563214</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4147</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5019456E-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="0.42451253"/>
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                        x3="-3.02625587"
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                        z3="8.38454548"
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                        z3="5.73692349"
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                        z3="3.12310766"
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               <formula concise="C18O18PdTi26">
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
