<?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">2025-11-03T12:32:22.000</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="7.93707581"
                        yFract="0.99939786"
                        z3="8.26335268"
                        zFract="0.41852311"/>
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                        id="a2"
                        x3="-1.39841419"
                        xFract="0.34541736"
                        y3="7.90863562"
                        yFract="0.99581681"
                        z3="8.30329219"
                        zFract="0.42054597"/>
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                        id="a3"
                        x3="6.1818522"
                        xFract="0.67613549"
                        y3="0.03226189"
                        yFract="0.00406226"
                        z3="8.42507366"
                        zFract="0.42671397"/>
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                        x3="7.63974251"
                        xFract="0.99932929"
                        y3="2.64064028"
                        yFract="0.33249654"
                        z3="8.26299314"
                        zFract="0.4185049"/>
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                        x3="4.71414958"
                        xFract="0.6784574"
                        y3="2.61127796"
                        yFract="0.32879938"
                        z3="8.30299543"
                        zFract="0.42053094"/>
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                        id="a6"
                        x3="-3.02053446"
                        xFract="0.00524944"
                        y3="5.31509977"
                        yFract="0.66925143"
                        z3="8.36385754"
                        zFract="0.42361349"/>
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                        id="a7"
                        x3="0.06206705"
                        xFract="0.34708937"
                        y3="5.40556563"
                        yFract="0.68064245"
                        z3="8.29154406"
                        zFract="0.41995095"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.10489277"
                        xFract="0.67927587"
                        y3="5.41159287"
                        yFract="0.68140137"
                        z3="8.29248171"
                        zFract="0.41999844"/>
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                        id="a9"
                        x3="1.4985562"
                        xFract="0.21811342"
                        y3="0.86887611"
                        yFract="0.10940464"
                        z3="5.8025263"
                        zFract="0.29388693"/>
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                        id="a10"
                        x3="4.52691995"
                        xFract="0.54915964"
                        y3="0.88184032"
                        yFract="0.11103703"
                        z3="5.76855681"
                        zFract="0.29216644"/>
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                        id="a11"
                        x3="7.61889612"
                        xFract="0.88567221"
                        y3="0.87145054"
                        yFract="0.1097288"
                        z3="5.76599541"
                        zFract="0.29203671"/>
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                        id="a12"
                        x3="-0.05532594"
                        xFract="0.21606824"
                        y3="3.52779386"
                        yFract="0.44420259"
                        z3="5.76880894"
                        zFract="0.29217921"/>
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                        id="a13"
                        x3="3.02127525"
                        xFract="0.55069206"
                        y3="3.51403395"
                        yFract="0.44247001"
                        z3="5.84703873"
                        zFract="0.2961414"/>
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                        xFract="0.88286874"
                        y3="3.52318734"
                        yFract="0.44362256"
                        z3="5.76374893"
                        zFract="0.29192293"/>
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                        x3="-1.58388337"
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                        y3="6.14966411"
                        yFract="0.7743357"
                        z3="5.75824053"
                        zFract="0.29164394"/>
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                        id="a16"
                        x3="1.4967045"
                        xFract="0.54956478"
                        y3="6.13676256"
                        yFract="0.7727112"
                        z3="5.7692745"
                        zFract="0.29220279"/>
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                        id="a17"
                        x3="4.56226752"
                        xFract="0.88550511"
                        y3="6.1630324"
                        yFract="0.77601897"
                        z3="5.76782963"
                        zFract="0.29212961"/>
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                        id="a18"
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                        xFract="0.77503174"
                        y3="7.02833158"
                        yFract="0.88497322"
                        z3="3.18259285"
                        zFract="0.16119228"/>
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                        id="a19"
                        x3="-0.03645059"
                        xFract="0.44211009"
                        y3="7.08548531"
                        yFract="0.89216974"
                        z3="3.21756455"
                        zFract="0.16296353"/>
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                        id="a20"
                        x3="-3.09747427"
                        xFract="0.10988493"
                        y3="7.11036382"
                        yFract="0.89530232"
                        z3="3.18456627"
                        zFract="0.16129223"/>
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                        x3="4.56248536"
                        xFract="0.77336864"
                        y3="4.38151126"
                        yFract="0.55169852"
                        z3="3.22643399"
                        zFract="0.16341275"/>
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                        xFract="0.44175215"
                        y3="4.4361132"
                        yFract="0.55857373"
                        z3="3.21598206"
                        zFract="0.16288338"/>
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                        id="a23"
                        x3="-1.55047026"
                        xFract="0.11177588"
                        y3="4.46090959"
                        yFract="0.56169597"
                        z3="3.13289602"
                        zFract="0.15867523"/>
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                        id="a24"
                        x3="6.11070799"
                        xFract="0.77577089"
                        y3="1.73806766"
                        yFract="0.218849"
                        z3="3.18268703"
                        zFract="0.16119705"/>
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                        id="a25"
                        x3="3.03000201"
                        xFract="0.44257178"
                        y3="1.78156697"
                        yFract="0.22432622"
                        z3="3.18103821"
                        zFract="0.16111354"/>
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                        id="a26"
                        x3="-0.05297687"
                        xFract="0.10712605"
                        y3="1.79331838"
                        yFract="0.2258059"
                        z3="3.22179887"
                        zFract="0.16317799"/>
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                        yFract="0.88779384"
                        z3="7.05603098"
                        zFract="0.35737456"/>
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                  <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 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a43" 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 a41" order="S"/>
                  <bond atomRefs2="a25 a58" 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="a60 a61" order="S"/>
               </bondArray>
               <formula concise="C18HO15PtTi26">
                  <atomArray count="18 1 15 1 26" elementType="C H O Pt Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1895.803599999999</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">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 Pt 04Feb2005|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Pt H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 195.080 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">-558.67908430</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-558.68250626</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-558.68022495</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.2993</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3493813E-05</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="4.57806199"
                        xFract="0.99891496"
                        y3="7.93704585"
                        yFract="0.99939408"
                        z3="8.26331612"
                        zFract="0.41852127"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="-1.39844008"
                        xFract="0.34541307"
                        y3="7.90861228"
                        yFract="0.99581386"
                        z3="8.3032543"
                        zFract="0.42054406"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.18181717"
                        xFract="0.67613096"
                        y3="0.0322511"
                        yFract="0.0040609"
                        z3="8.42502782"
                        zFract="0.42671166"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="7.63971592"
                        xFract="0.99932519"
                        y3="2.64062175"
                        yFract="0.3324942"
                        z3="8.2629599"
                        zFract="0.41850323"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="4.71413488"
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                        y3="2.61126927"
                        yFract="0.32879828"
                        z3="8.30296968"
                        zFract="0.42052964"/>
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                        yFract="0.66924804"
                        z3="8.36384885"
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               <formula concise="C18HO15PtTi26">
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
