<?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">2025-11-06T11:39:55.000</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="7.90098348"
                        yFract="0.99485329"
                        z3="8.30298576"
                        zFract="0.42053045"/>
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                        id="a2"
                        x3="6.27583886"
                        xFract="0.69237301"
                        y3="0.12738438"
                        yFract="0.01603962"
                        z3="8.30413901"
                        zFract="0.42058886"/>
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                        id="a3"
                        x3="7.66943195"
                        xFract="0.99356551"
                        y3="2.49766643"
                        yFract="0.31449397"
                        z3="8.3845825"
                        zFract="0.42466317"/>
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                        y3="2.62606459"
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                        z3="8.32391843"
                        zFract="0.42159065"/>
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                        x3="-2.92486035"
                        xFract="0.01251587"
                        y3="5.26480525"
                        yFract="0.66291859"
                        z3="8.25951266"
                        zFract="0.41832862"/>
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                        id="a6"
                        x3="-0.06793721"
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                        y3="5.29652829"
                        yFract="0.666913"
                        z3="8.17442792"
                        zFract="0.41401924"/>
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                        id="a7"
                        x3="1.50837708"
                        xFract="0.21898088"
                        y3="0.86564433"
                        yFract="0.10899771"
                        z3="5.92500789"
                        zFract="0.30009039"/>
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                        id="a8"
                        x3="4.53669145"
                        xFract="0.55027388"
                        y3="0.88261385"
                        yFract="0.11113443"
                        z3="5.76010911"
                        zFract="0.29173858"/>
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                        id="a9"
                        x3="7.64375547"
                        xFract="0.88619265"
                        y3="0.8366594"
                        yFract="0.10534807"
                        z3="5.78162127"
                        zFract="0.29282813"/>
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                        id="a10"
                        x3="-0.05126667"
                        xFract="0.21501357"
                        y3="3.50401093"
                        yFract="0.44120796"
                        z3="5.74628786"
                        zFract="0.29103856"/>
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                        xFract="0.55494685"
                        y3="3.52233629"
                        yFract="0.4435154"
                        z3="5.91026538"
                        zFract="0.29934371"/>
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                        xFract="0.88271197"
                        y3="3.50883752"
                        yFract="0.4418157"
                        z3="5.74804409"
                        zFract="0.29112751"/>
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                        id="a13"
                        x3="-1.58605768"
                        xFract="0.21637935"
                        y3="6.1840406"
                        yFract="0.77866422"
                        z3="5.74200477"
                        zFract="0.29082163"/>
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                        xFract="0.55490534"
                        y3="6.15884109"
                        yFract="0.77549122"
                        z3="5.84606278"
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                        yFract="0.7763973"
                        z3="5.9575564"
                        zFract="0.30173891"/>
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                        xFract="0.77595845"
                        y3="7.02389422"
                        yFract="0.88441449"
                        z3="3.25911438"
                        zFract="0.16506795"/>
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                        xFract="0.44951418"
                        y3="7.11374928"
                        yFract="0.8957286"
                        z3="3.1720896"
                        zFract="0.16066031"/>
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                        y3="7.08557482"
                        yFract="0.89218101"
                        z3="3.22782654"
                        zFract="0.16348328"/>
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                        id="a19"
                        x3="4.52661201"
                        xFract="0.77254339"
                        y3="4.4305377"
                        yFract="0.55787169"
                        z3="3.2690958"
                        zFract="0.16557349"/>
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                        xFract="0.44342992"
                        y3="4.44000447"
                        yFract="0.5590637"
                        z3="3.23217991"
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                        id="a21"
                        x3="-1.54323293"
                        xFract="0.11278098"
                        y3="4.46433888"
                        yFract="0.56212777"
                        z3="3.12576486"
                        zFract="0.15831405"/>
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                        id="a22"
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                        xFract="0.78149132"
                        y3="1.78624107"
                        yFract="0.22491476"
                        z3="3.1369021"
                        zFract="0.15887813"/>
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                        id="a23"
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                        xFract="0.44326974"
                        y3="1.79673298"
                        yFract="0.22623585"
                        z3="3.21990107"
                        zFract="0.16308187"/>
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                        id="a24"
                        x3="-0.00026792"
                        xFract="0.10830222"
                        y3="1.72070573"
                        yFract="0.21666287"
                        z3="3.22568904"
                        zFract="0.16337502"/>
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                        id="a25"
                        x3="3.0367882"
                        xFract="0.77515961"
                        y3="7.05254352"
                        yFract="0.88802187"
                        z3="7.05456715"
                        zFract="0.35730042"/>
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                        y3="7.04777499"
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                        z3="7.06005699"
                        zFract="0.35757847"/>
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                        z3="7.06997109"
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                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a39" 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="C18HO13PdTi24">
                  <atomArray count="18 1 13 1 24" elementType="C H O Pd Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1679.4127999999994</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">401.0000</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">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">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-511.65275898</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-511.65438628</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-511.65330141</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7597</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1417720E-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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                        y3="7.89844836"
                        yFract="0.99453407"
                        z3="8.30005489"
                        zFract="0.42038202"/>
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                        x3="6.27512848"
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                        y3="0.12584788"
                        yFract="0.01584615"
                        z3="8.30487625"
                        zFract="0.42062621"/>
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                        zFract="0.42165226"/>
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                        id="a5"
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                        x3="-0.06704034"
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                        yFract="0.1110224"
                        z3="5.76260174"
                        zFract="0.29186483"/>
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                        yFract="0.10508939"
                        z3="5.78226373"
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                        id="a10"
                        x3="-0.05049933"
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                        z3="5.74756911"
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                        id="a11"
                        x3="3.05737943"
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                        y3="3.51908775"
                        yFract="0.44310635"
                        z3="5.91242584"
                        zFract="0.29945314"/>
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                        id="a12"
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                        y3="3.51441555"
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                        z3="5.75297495"
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                        id="a13"
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                        yFract="0.77863265"
                        z3="5.7431402"
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                        z3="5.84638993"
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                        z3="5.95841634"
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                        z3="3.12581614"
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                        id="a24"
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         </module>
      </module>
   </module>
</module>
