<?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">2025-11-03T12:32:32.000</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>
               <atomArray>
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                        y3="0.00833427"
                        yFract="0.00104941"
                        z3="8.26723555"
                        zFract="0.41871977"/>
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                        id="a2"
                        x3="3.08488918"
                        xFract="0.34020801"
                        y3="0.06058256"
                        yFract="0.00762826"
                        z3="8.3561453"
                        zFract="0.42322288"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.12104297"
                        xFract="0.66792407"
                        y3="0.00715871"
                        yFract="0.00090139"
                        z3="8.26307725"
                        zFract="0.41850916"/>
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                        y3="2.69593205"
                        yFract="0.33945861"
                        z3="8.33301847"
                        zFract="0.42205155"/>
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                        id="a5"
                        x3="4.62504391"
                        xFract="0.67468835"
                        y3="2.705747"
                        yFract="0.34069446"
                        z3="8.32848346"
                        zFract="0.42182186"/>
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                        id="a6"
                        x3="-3.03730115"
                        xFract="0.00528292"
                        y3="5.34467231"
                        yFract="0.67297506"
                        z3="8.29857118"
                        zFract="0.42030686"/>
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                        id="a7"
                        x3="0.04300949"
                        xFract="0.3366067"
                        y3="5.27207054"
                        yFract="0.6638334"
                        z3="8.35899457"
                        zFract="0.42336719"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.05797432"
                        xFract="0.67527121"
                        y3="5.42924913"
                        yFract="0.68362456"
                        z3="8.12512578"
                        zFract="0.41152218"/>
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                        id="a9"
                        x3="1.47896845"
                        xFract="0.21577377"
                        y3="0.86564075"
                        yFract="0.10899726"
                        z3="5.77369718"
                        zFract="0.29242679"/>
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                        id="a10"
                        x3="4.54180701"
                        xFract="0.5500463"
                        y3="0.87013862"
                        yFract="0.10956361"
                        z3="5.80618626"
                        zFract="0.2940723"/>
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                        id="a11"
                        x3="7.58724365"
                        xFract="0.88297173"
                        y3="0.88338056"
                        yFract="0.11123097"
                        z3="5.75460011"
                        zFract="0.29145956"/>
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                        id="a12"
                        x3="-0.03636471"
                        xFract="0.21557085"
                        y3="3.48705165"
                        yFract="0.43907253"
                        z3="5.77046685"
                        zFract="0.29226318"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="3.02229937"
                        xFract="0.5505436"
                        y3="3.50990204"
                        yFract="0.44194974"
                        z3="5.84845694"
                        zFract="0.29621323"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="6.08399813"
                        xFract="0.88458096"
                        y3="3.51263873"
                        yFract="0.44229433"
                        z3="5.80211305"
                        zFract="0.293866"/>
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                        id="a15"
                        x3="-1.53148648"
                        xFract="0.2205838"
                        y3="6.15630279"
                        yFract="0.77517161"
                        z3="5.84110346"
                        zFract="0.29584079"/>
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                        id="a16"
                        x3="1.47488589"
                        xFract="0.54798102"
                        y3="6.1493975"
                        yFract="0.77430213"
                        z3="5.76199091"
                        zFract="0.29183389"/>
                  <atom elementType="Ti"
                        id="a17"
                        x3="4.58355121"
                        xFract="0.88805171"
                        y3="6.16661744"
                        yFract="0.77647038"
                        z3="5.76595849"
                        zFract="0.29203484"/>
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                        id="a18"
                        x3="3.05592343"
                        xFract="0.77569216"
                        y3="7.02785919"
                        yFract="0.88491374"
                        z3="3.18261536"
                        zFract="0.16119342"/>
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                        id="a19"
                        x3="-0.01927353"
                        xFract="0.44175191"
                        y3="7.05004454"
                        yFract="0.88770721"
                        z3="3.21729149"
                        zFract="0.1629497"/>
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                        id="a20"
                        x3="-3.04375643"
                        xFract="0.1121107"
                        y3="7.05267528"
                        yFract="0.88803846"
                        z3="3.21770691"
                        zFract="0.16297074"/>
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                        id="a21"
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                        xFract="0.77453585"
                        y3="4.39908683"
                        yFract="0.55391155"
                        z3="3.22570109"
                        zFract="0.16337563"/>
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                        id="a22"
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                        xFract="0.44169235"
                        y3="4.3972475"
                        yFract="0.55367995"
                        z3="3.21939562"
                        zFract="0.16305627"/>
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                        id="a23"
                        x3="-1.5470704"
                        xFract="0.10833115"
                        y3="4.40030575"
                        yFract="0.55406503"
                        z3="3.22160478"
                        zFract="0.16316816"/>
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                        id="a24"
                        x3="6.08494429"
                        xFract="0.77556906"
                        y3="1.77948588"
                        yFract="0.22406418"
                        z3="3.18287144"
                        zFract="0.16120639"/>
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                        id="a25"
                        x3="3.04196919"
                        xFract="0.44233985"
                        y3="1.75715528"
                        yFract="0.22125242"
                        z3="3.21952376"
                        zFract="0.16306276"/>
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                        id="a26"
                        x3="-0.02215122"
                        xFract="0.10793572"
                        y3="1.75278734"
                        yFract="0.22070243"
                        z3="3.15989467"
                        zFract="0.16004266"/>
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                        xFract="0.78010161"
                        y3="7.09783085"
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                        z3="7.03345718"
                        zFract="0.35623124"/>
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                        z3="7.04392746"
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                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a44" 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 a54" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a54" 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="a21 a44" 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 a59" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a54" 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 a64" order="S"/>
               </bondArray>
               <formula concise="C18HNiO18Ti26">
                  <atomArray count="18 1 1 18 26" elementType="C H Ni O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1807.417199999999</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">451.0000</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">26 18 18 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">-580.08826790</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-580.10110984</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-580.09254855</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.2647</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8415084E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
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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="0.41877706"/>
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                        yFract="0.00758466"
                        z3="8.35782631"
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         </module>
      </module>
   </module>
</module>
