<?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">2025-11-13T19:48:48.000</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>
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                        y3="7.93621126"
                        yFract="0.999289"
                        z3="8.29425354"
                        zFract="0.42008818"/>
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                        id="a2"
                        x3="-1.48835172"
                        xFract="0.33222895"
                        y3="7.85493103"
                        yFract="0.98905459"
                        z3="8.20416408"
                        zFract="0.41552532"/>
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                        x3="1.67891101"
                        xFract="0.68164706"
                        y3="7.91912904"
                        yFract="0.99713809"
                        z3="8.34997686"
                        zFract="0.42291046"/>
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                        y3="2.64214764"
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                        z3="8.2636672"
                        zFract="0.41853904"/>
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                        xFract="0.6872"
                        y3="2.72221333"
                        yFract="0.34276782"
                        z3="8.21557932"
                        zFract="0.41610348"/>
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                        id="a6"
                        x3="-3.01047795"
                        xFract="0.00606899"
                        y3="5.31069887"
                        yFract="0.66869729"
                        z3="8.37782568"
                        zFract="0.42432095"/>
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                        xFract="0.34841211"
                        y3="5.41403808"
                        yFract="0.68170926"
                        z3="8.29184635"
                        zFract="0.41996626"/>
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                        id="a8"
                        x3="3.08474484"
                        xFract="0.678169"
                        y3="5.4289089"
                        yFract="0.68358172"
                        z3="8.29986639"
                        zFract="0.42037246"/>
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                        id="a9"
                        x3="1.48918935"
                        xFract="0.21821441"
                        y3="0.88670407"
                        yFract="0.11164945"
                        z3="5.83584502"
                        zFract="0.29557446"/>
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                        id="a10"
                        x3="4.56090231"
                        xFract="0.55385583"
                        y3="0.89757409"
                        yFract="0.11301815"
                        z3="5.78008044"
                        zFract="0.29275009"/>
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                        xFract="0.88740447"
                        y3="0.894347"
                        yFract="0.11261181"
                        z3="5.77185348"
                        zFract="0.29233341"/>
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                        x3="-0.00452902"
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                        y3="3.56904855"
                        yFract="0.44939718"
                        z3="5.84639013"
                        zFract="0.29610855"/>
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                        xFract="0.5509604"
                        y3="3.54757361"
                        yFract="0.44669316"
                        z3="5.8854532"
                        zFract="0.29808702"/>
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                        xFract="0.88896009"
                        y3="3.53261171"
                        yFract="0.44480923"
                        z3="5.77118751"
                        zFract="0.29229968"/>
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                        z3="5.76733959"
                        zFract="0.29210479"/>
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                        xFract="0.55525809"
                        y3="6.22207257"
                        yFract="0.78345302"
                        z3="5.76726712"
                        zFract="0.29210112"/>
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                        xFract="0.88475466"
                        y3="6.16725072"
                        yFract="0.77655012"
                        z3="5.79358085"
                        zFract="0.29343386"/>
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                        xFract="0.77841215"
                        y3="7.11114903"
                        yFract="0.89540119"
                        z3="3.14176131"
                        zFract="0.15912424"/>
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                        y3="7.09075363"
                        yFract="0.8928331"
                        z3="3.21872294"
                        zFract="0.1630222"/>
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                        x3="-3.10299994"
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                        y3="7.09328581"
                        yFract="0.89315194"
                        z3="3.22284431"
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                        xFract="0.77223165"
                        y3="4.42337621"
                        yFract="0.55696995"
                        z3="3.2611731"
                        zFract="0.16517222"/>
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                        xFract="0.44415797"
                        y3="4.45353788"
                        yFract="0.56076776"
                        z3="3.25511858"
                        zFract="0.16486557"/>
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                        x3="-1.50610042"
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                        y3="4.43538334"
                        yFract="0.55848183"
                        z3="3.18493885"
                        zFract="0.1613111"/>
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                        id="a24"
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                        xFract="0.77676528"
                        y3="1.8220131"
                        yFract="0.229419"
                        z3="3.18316879"
                        zFract="0.16122145"/>
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                        id="a25"
                        x3="3.01821048"
                        xFract="0.44184296"
                        y3="1.79041412"
                        yFract="0.22544021"
                        z3="3.22277876"
                        zFract="0.16322762"/>
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                        id="a26"
                        x3="-0.02870783"
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                        y3="1.78160501"
                        yFract="0.22433101"
                        z3="3.27116952"
                        zFract="0.16567852"/>
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                        z3="7.05943486"
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                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
               </bondArray>
               <formula concise="C18HAuO13Ti26">
                  <atomArray count="18 1 1 13 26" elementType="C H Au O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1865.6933499999993</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">422.0000</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 Au 04Oct2007|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Au H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 196.966 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">26 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">-535.21921223</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-535.20125035</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-535.21322493</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1576</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8389745E-05</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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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1865.6933499999993</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
