<?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">2025-10-31T18:04:21.000</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>
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                        y3="7.90876801"
                        yFract="0.99583348"
                        z3="8.25321469"
                        zFract="0.41800964"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="-1.38538195"
                        xFract="0.34746642"
                        y3="7.9186098"
                        yFract="0.99707271"
                        z3="8.26707326"
                        zFract="0.41871155"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.14955331"
                        xFract="0.67198866"
                        y3="0.02233814"
                        yFract="0.00281271"
                        z3="8.39475544"
                        zFract="0.42517841"/>
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                        id="a4"
                        x3="-1.50722926"
                        xFract="0.00033683"
                        y3="2.61594777"
                        yFract="0.32938738"
                        z3="8.31128794"
                        zFract="0.42095094"/>
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                        id="a5"
                        x3="4.72459653"
                        xFract="0.67997269"
                        y3="2.61725175"
                        yFract="0.32955157"
                        z3="8.26795285"
                        zFract="0.4187561"/>
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                        id="a6"
                        x3="-3.01832764"
                        xFract="0.00534901"
                        y3="5.31285897"
                        yFract="0.66896928"
                        z3="8.36626256"
                        zFract="0.4237353"/>
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                        id="a7"
                        x3="0.03835466"
                        xFract="0.34073575"
                        y3="5.34571762"
                        yFract="0.67310668"
                        z3="8.33457984"
                        zFract="0.42213063"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.08457069"
                        xFract="0.67758835"
                        y3="5.41998765"
                        yFract="0.6824584"
                        z3="8.29678355"
                        zFract="0.42021632"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="1.49172072"
                        xFract="0.21733949"
                        y3="0.86842263"
                        yFract="0.10934754"
                        z3="5.83915274"
                        zFract="0.29574199"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="4.52823325"
                        xFract="0.54935603"
                        y3="0.88268501"
                        yFract="0.11114339"
                        z3="5.76076658"
                        zFract="0.29177188"/>
                  <atom elementType="Ti"
                        id="a11"
                        x3="7.61791258"
                        xFract="0.88553067"
                        y3="0.87090589"
                        yFract="0.10966022"
                        z3="5.76163256"
                        zFract="0.29181574"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="-0.03420043"
                        xFract="0.21770135"
                        y3="3.51714327"
                        yFract="0.44286152"
                        z3="5.80675804"
                        zFract="0.29410126"/>
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                        id="a13"
                        x3="3.02986537"
                        xFract="0.55307434"
                        y3="3.5369949"
                        yFract="0.44536114"
                        z3="5.85017626"
                        zFract="0.29630031"/>
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                        id="a14"
                        x3="6.08956685"
                        xFract="0.88546709"
                        y3="3.51706846"
                        yFract="0.4428521"
                        z3="5.75764919"
                        zFract="0.29161399"/>
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                        id="a15"
                        x3="-1.57993663"
                        xFract="0.21460853"
                        y3="6.14531142"
                        yFract="0.77378763"
                        z3="5.75970218"
                        zFract="0.29171797"/>
                  <atom elementType="Ti"
                        id="a16"
                        x3="1.48355506"
                        xFract="0.54840204"
                        y3="6.14106943"
                        yFract="0.7732535"
                        z3="5.771998"
                        zFract="0.29234073"/>
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                        id="a17"
                        x3="4.56609756"
                        xFract="0.88541866"
                        y3="6.15502542"
                        yFract="0.77501077"
                        z3="5.75734553"
                        zFract="0.29159861"/>
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                        id="a18"
                        x3="3.05323621"
                        xFract="0.77540179"
                        y3="7.02790144"
                        yFract="0.88491906"
                        z3="3.1837854"
                        zFract="0.16125268"/>
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                        id="a19"
                        x3="-0.03384925"
                        xFract="0.44306873"
                        y3="7.09620643"
                        yFract="0.89351969"
                        z3="3.19386534"
                        zFract="0.16176321"/>
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                        id="a20"
                        x3="-3.08624004"
                        xFract="0.10950635"
                        y3="7.0848923"
                        yFract="0.89209507"
                        z3="3.18408077"
                        zFract="0.16126764"/>
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                        id="a21"
                        x3="4.58355089"
                        xFract="0.77505198"
                        y3="4.37176239"
                        yFract="0.55047099"
                        z3="3.21501658"
                        zFract="0.16283448"/>
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                        id="a22"
                        x3="1.49261548"
                        xFract="0.44207556"
                        y3="4.43651673"
                        yFract="0.55862454"
                        z3="3.22190292"
                        zFract="0.16318326"/>
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                        id="a23"
                        x3="-1.53383779"
                        xFract="0.11174669"
                        y3="4.43163765"
                        yFract="0.55801019"
                        z3="3.15975133"
                        zFract="0.1600354"/>
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                        id="a24"
                        x3="6.11477385"
                        xFract="0.7761101"
                        y3="1.7364133"
                        yFract="0.21864069"
                        z3="3.18071342"
                        zFract="0.16109709"/>
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                        id="a25"
                        x3="3.01811048"
                        xFract="0.44167286"
                        y3="1.78788551"
                        yFract="0.22512182"
                        z3="3.21690688"
                        zFract="0.16293022"/>
                  <atom elementType="Ti"
                        id="a26"
                        x3="-0.04018141"
                        xFract="0.10786711"
                        y3="1.78292677"
                        yFract="0.22449744"
                        z3="3.2218196"
                        zFract="0.16317904"/>
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                        xFract="0.77551935"
                        y3="7.05008186"
                        yFract="0.88771191"
                        z3="7.05595615"
                        zFract="0.35737077"/>
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                        y3="4.40176887"
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                        z3="7.05753705"
                        zFract="0.35745084"/>
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                        y3="4.48053646"
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                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a44" 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="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a56" 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 a39" order="S"/>
                  <bond atomRefs2="a24 a59" 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"/>
               </bondArray>
               <formula concise="C18HNiO15Ti26">
                  <atomArray count="18 1 1 15 26" elementType="C H Ni O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1759.418999999999</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 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 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">
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                            units="nonsi:electronvolt">-557.14425473</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-557.14033760</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3571</array>
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                            size="1"
                            units="nonsi:electronvolt">0.2175912E-05</array>
                  </module>
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                        y3="0.8709136"
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                        zFract="0.29181656"/>
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               </formula>
               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
