<?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">2025-10-23T12:33:10.000</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="7.90260767"
                        yFract="0.9950578"
                        z3="8.3006759"
                        zFract="0.42041346"/>
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                        id="a2"
                        x3="6.28009363"
                        xFract="0.69266638"
                        y3="0.1246747"
                        yFract="0.01569843"
                        z3="8.34230629"
                        zFract="0.42252196"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="7.69244405"
                        xFract="0.99556185"
                        y3="2.4895176"
                        yFract="0.31346791"
                        z3="8.38134645"
                        zFract="0.42449927"/>
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                        x3="4.72809566"
                        xFract="0.68097876"
                        y3="2.62717121"
                        yFract="0.33080058"
                        z3="8.3310958"
                        zFract="0.42195417"/>
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                        x3="-2.92938203"
                        xFract="0.01211805"
                        y3="5.26631818"
                        yFract="0.66310909"
                        z3="8.26278445"
                        zFract="0.41849433"/>
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                        id="a6"
                        x3="-0.06485928"
                        xFract="0.32649434"
                        y3="5.29828289"
                        yFract="0.66713393"
                        z3="8.1781327"
                        zFract="0.41420688"/>
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                        id="a7"
                        x3="1.50779898"
                        xFract="0.21894891"
                        y3="0.86613783"
                        yFract="0.10905985"
                        z3="5.92888365"
                        zFract="0.30028669"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="4.53605383"
                        xFract="0.5501628"
                        y3="0.88195388"
                        yFract="0.11105133"
                        z3="5.76697452"
                        zFract="0.2920863"/>
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                        id="a9"
                        x3="7.66703942"
                        xFract="0.88893736"
                        y3="0.8399266"
                        yFract="0.10575946"
                        z3="5.81394291"
                        zFract="0.29446516"/>
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                        id="a10"
                        x3="-0.04742594"
                        xFract="0.21554374"
                        y3="3.50577966"
                        yFract="0.44143067"
                        z3="5.7683572"
                        zFract="0.29215633"/>
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                        id="a11"
                        x3="3.0366528"
                        xFract="0.55276512"
                        y3="3.52032716"
                        yFract="0.44326242"
                        z3="5.92512616"
                        zFract="0.30009638"/>
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                        id="a12"
                        x3="6.05949029"
                        xFract="0.88212771"
                        y3="3.51612083"
                        yFract="0.44273278"
                        z3="5.75998847"
                        zFract="0.29173247"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="-1.58902263"
                        xFract="0.21594738"
                        y3="6.18231476"
                        yFract="0.77844691"
                        z3="5.74492729"
                        zFract="0.29096965"/>
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                        id="a14"
                        x3="1.52985579"
                        xFract="0.55489829"
                        y3="6.16405881"
                        yFract="0.77614821"
                        z3="5.8514537"
                        zFract="0.29636501"/>
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                        xFract="0.88336659"
                        y3="6.17316113"
                        yFract="0.77729433"
                        z3="5.96204679"
                        zFract="0.30196634"/>
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                        id="a16"
                        x3="3.03977869"
                        xFract="0.77317961"
                        y3="7.01591408"
                        yFract="0.88340967"
                        z3="3.25268393"
                        zFract="0.16474226"/>
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                        id="a17"
                        x3="-0.02412681"
                        xFract="0.44512283"
                        y3="7.11199341"
                        yFract="0.89550751"
                        z3="3.2033188"
                        zFract="0.16224201"/>
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                        id="a18"
                        x3="-3.1128598"
                        xFract="0.10683964"
                        y3="7.08864181"
                        yFract="0.89256719"
                        z3="3.2265797"
                        zFract="0.16342013"/>
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                        id="a19"
                        x3="4.5227064"
                        xFract="0.77200189"
                        y3="4.42870138"
                        yFract="0.55764047"
                        z3="3.27016633"
                        zFract="0.16562771"/>
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                        id="a20"
                        x3="1.49049747"
                        xFract="0.4418382"
                        y3="4.43641507"
                        yFract="0.55861174"
                        z3="3.22839813"
                        zFract="0.16351223"/>
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                        id="a21"
                        x3="-1.55070439"
                        xFract="0.11194596"
                        y3="4.4640166"
                        yFract="0.56208719"
                        z3="3.12665354"
                        zFract="0.15835906"/>
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                        id="a22"
                        x3="6.11264218"
                        xFract="0.77792456"
                        y3="1.76892583"
                        yFract="0.22273451"
                        z3="3.16292025"
                        zFract="0.1601959"/>
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                        id="a23"
                        x3="3.01397978"
                        xFract="0.44183069"
                        y3="1.79754702"
                        yFract="0.22633835"
                        z3="3.22350772"
                        zFract="0.16326454"/>
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                        id="a24"
                        x3="-0.01711801"
                        xFract="0.10641529"
                        y3="1.71991949"
                        yFract="0.21656387"
                        z3="3.25268769"
                        zFract="0.16474245"/>
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                        id="a25"
                        x3="3.03612449"
                        xFract="0.77507414"
                        y3="7.05233552"
                        yFract="0.88799568"
                        z3="7.05631391"
                        zFract="0.35738889"/>
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                        id="a26"
                        x3="-0.01602819"
                        xFract="0.44189218"
                        y3="7.04665146"
                        yFract="0.88727997"
                        z3="7.06286578"
                        zFract="0.35772073"/>
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                        x3="-3.02400292"
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                        y3="7.03963784"
                        yFract="0.88639685"
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                        zFract="0.35808498"/>
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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="C18HNiO13Ti24">
                  <atomArray count="18 1 1 13 24" elementType="C H Ni O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1631.6861999999992</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 Ni 02Aug2007|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Ni H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 58.690 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">-511.48398431</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-511.48870029</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-511.48555631</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.8259</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4646206E-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="-1.39943704"
                        xFract="0.34471731"
                        y3="7.89928789"
                        yFract="0.99463978"
                        z3="8.30207219"
                        zFract="0.42048419"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="6.28074504"
                        xFract="0.69278706"
                        y3="0.12546382"
                        yFract="0.01579779"
                        z3="8.34209082"
                        zFract="0.42251106"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="7.69339166"
                        xFract="0.99569744"
                        y3="2.49003058"
                        yFract="0.3135325"
                        z3="8.38171798"
                        zFract="0.4245181"/>
                  <atom elementType="Ti"
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                        yFract="0.21676475"
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               <formula concise="C18HNiO13Ti24">
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               </formula>
               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
