<?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">2025-11-11T12:14:29.000</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="7.92022557"
                        yFract="0.99727616"
                        z3="8.33736276"
                        zFract="0.42227158"/>
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                        id="a2"
                        x3="-1.38308883"
                        xFract="0.34793216"
                        y3="7.92203568"
                        yFract="0.99750408"
                        z3="8.32742419"
                        zFract="0.42176821"/>
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                        id="a3"
                        x3="6.1593929"
                        xFract="0.67406606"
                        y3="0.0382923"
                        yFract="0.00482158"
                        z3="8.42296064"
                        zFract="0.42660695"/>
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                        y3="2.66940537"
                        yFract="0.3361185"
                        z3="8.33569814"
                        zFract="0.42218727"/>
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                        xFract="0.68195772"
                        y3="2.64184141"
                        yFract="0.33264778"
                        z3="8.30174543"
                        zFract="0.42046763"/>
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                        id="a6"
                        x3="-3.02267889"
                        xFract="0.00709287"
                        y3="5.34809454"
                        yFract="0.67340597"
                        z3="8.35910534"
                        zFract="0.4233728"/>
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                        x3="0.03806643"
                        xFract="0.34161801"
                        y3="5.36023041"
                        yFract="0.67493406"
                        z3="8.35393594"
                        zFract="0.42311098"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.08703512"
                        xFract="0.67796506"
                        y3="5.42170269"
                        yFract="0.68267435"
                        z3="8.30962767"
                        zFract="0.42086685"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="1.51522944"
                        xFract="0.22085905"
                        y3="0.88360801"
                        yFract="0.11125961"
                        z3="5.85141105"
                        zFract="0.29636285"/>
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                        id="a10"
                        x3="4.5473114"
                        xFract="0.55264204"
                        y3="0.90183474"
                        yFract="0.11355463"
                        z3="5.78422136"
                        zFract="0.29295982"/>
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                        id="a11"
                        x3="7.65152712"
                        xFract="0.89203588"
                        y3="0.91601072"
                        yFract="0.1153396"
                        z3="5.80945489"
                        zFract="0.29423785"/>
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                        x3="-0.0115569"
                        xFract="0.22296255"
                        y3="3.56149092"
                        yFract="0.44844556"
                        z3="5.80961679"
                        zFract="0.29424605"/>
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                        id="a13"
                        x3="3.03781465"
                        xFract="0.55417699"
                        y3="3.54074051"
                        yFract="0.44583277"
                        z3="5.85030143"
                        zFract="0.29630665"/>
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                        id="a14"
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                        xFract="0.88746231"
                        y3="3.54096035"
                        yFract="0.44586045"
                        z3="5.78290522"
                        zFract="0.29289316"/>
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                        x3="-1.56699343"
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                        y3="6.16741107"
                        yFract="0.77657031"
                        z3="5.80262245"
                        zFract="0.2938918"/>
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                        id="a16"
                        x3="1.4877671"
                        xFract="0.5508653"
                        y3="6.17289968"
                        yFract="0.77726141"
                        z3="5.82613449"
                        zFract="0.29508264"/>
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                        id="a17"
                        x3="4.55507251"
                        xFract="0.88483644"
                        y3="6.16487356"
                        yFract="0.7762508"
                        z3="5.80155153"
                        zFract="0.29383756"/>
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                        id="a18"
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                        xFract="0.77525569"
                        y3="7.0872118"
                        yFract="0.89238713"
                        z3="3.22089834"
                        zFract="0.16313238"/>
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                        id="a19"
                        x3="-0.03720344"
                        xFract="0.44212692"
                        y3="7.08705661"
                        yFract="0.89236759"
                        z3="3.22712799"
                        zFract="0.1634479"/>
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                        id="a20"
                        x3="-3.10025522"
                        xFract="0.10849059"
                        y3="7.09303326"
                        yFract="0.89312014"
                        z3="3.21969217"
                        zFract="0.16307129"/>
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                        xFract="0.77474606"
                        y3="4.4348896"
                        yFract="0.55841966"
                        z3="3.22088195"
                        zFract="0.16313155"/>
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                        xFract="0.44411112"
                        y3="4.45289943"
                        yFract="0.56068737"
                        z3="3.24561259"
                        zFract="0.16438411"/>
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                        id="a23"
                        x3="-1.5274108"
                        xFract="0.112798"
                        y3="4.43720449"
                        yFract="0.55871114"
                        z3="3.16063092"
                        zFract="0.16007995"/>
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                        id="a24"
                        x3="6.0776806"
                        xFract="0.77515057"
                        y3="1.7854198"
                        yFract="0.22481135"
                        z3="3.22200677"
                        zFract="0.16318852"/>
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                        id="a25"
                        x3="3.02232798"
                        xFract="0.44208538"
                        y3="1.78713294"
                        yFract="0.22502706"
                        z3="3.21652878"
                        zFract="0.16291107"/>
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                        id="a26"
                        x3="-0.0374045"
                        xFract="0.10774808"
                        y3="1.77622638"
                        yFract="0.22365376"
                        z3="3.25836727"
                        zFract="0.16503011"/>
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                        xFract="0.77939968"
                        y3="7.08248401"
                        yFract="0.89179183"
                        z3="7.0645235"
                        zFract="0.35780469"/>
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                  <bond atomRefs2="a21 a54" 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 a55" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
               </bondArray>
               <formula concise="C18HNiO14Ti26">
                  <atomArray count="18 1 1 14 26" elementType="C H Ni O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1743.4195999999993</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">427.0000</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 14 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">-546.60248143</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-546.59049852</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-546.59848713</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3310</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1936645E-04</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>
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                        y3="0.00961669"
                        yFract="0.00121089"
                        z3="8.33376714"
                        zFract="0.42208948"/>
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                        x3="-1.49194948"
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                        y3="7.86788426"
                        yFract="0.99068559"
                        z3="8.21542076"
                        zFract="0.41609546"/>
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                        x3="6.26306138"
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                        y3="-0.02598649"
                        yFract="-0.00327209"
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                        yFract="0.33371775"
                        z3="8.32064845"
                        zFract="0.42142504"/>
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                        id="a5"
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                        z3="8.2236483"
                        zFract="0.41651217"/>
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                        id="a6"
                        x3="-3.01277998"
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                        y3="5.36074824"
                        yFract="0.67499926"
                        z3="8.34678321"
                        zFract="0.42274872"/>
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                        id="a8"
                        x3="3.07570095"
                        xFract="0.67528491"
                        y3="5.39876365"
                        yFract="0.67978597"
                        z3="8.33286718"
                        zFract="0.4220439"/>
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                        id="a9"
                        x3="1.50523344"
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                        y3="0.89987606"
                        yFract="0.113308"
                        z3="5.84536019"
                        zFract="0.29605639"/>
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                        id="a10"
                        x3="4.56228293"
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                        yFract="0.11609122"
                        z3="5.81607302"
                        zFract="0.29457305"/>
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                        y3="0.9133075"
                        yFract="0.11499922"
                        z3="5.80050684"
                        zFract="0.29378465"/>
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                        x3="-0.00681765"
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                        y3="3.55763991"
                        yFract="0.44796065"
                        z3="5.85882073"
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                        y3="3.54979473"
                        yFract="0.44697283"
                        z3="5.88800042"
                        zFract="0.29821604"/>
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                        id="a14"
                        x3="6.11763457"
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                        z3="5.77627578"
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                        z3="5.79276472"
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                        z3="5.81774921"
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                        z3="3.22902604"
                        zFract="0.16354404"/>
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                        id="a22"
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                        y3="4.45715168"
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                        z3="3.25897098"
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                        x3="-1.52829404"
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                        y3="1.79144201"
                        yFract="0.22556963"
                        z3="3.2217557"
                        zFract="0.16317581"/>
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                        id="a25"
                        x3="3.02536307"
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                        y3="1.80101217"
                        yFract="0.22677466"
                        z3="3.25046408"
                        zFract="0.16462983"/>
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                        x3="-0.03619538"
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                        yFract="0.22392827"
                        z3="3.26563001"
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                        yFract="0.89189835"
                        z3="7.06694022"
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                        x3="-0.00073848"
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               <formula concise="C18HNiO14Ti26">
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               </formula>
               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
