<?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="7.905862"
                        yFract="0.99546757"
                        z3="8.24177537"
                        zFract="0.41743026"/>
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                        id="a2"
                        x3="-1.37618301"
                        xFract="0.34829526"
                        y3="7.91584182"
                        yFract="0.99672418"
                        z3="8.26317874"
                        zFract="0.4185143"/>
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                        id="a3"
                        x3="6.16074967"
                        xFract="0.67415882"
                        y3="0.03741568"
                        yFract="0.0047112"
                        z3="8.42526537"
                        zFract="0.42672368"/>
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                        xFract="0.99982308"
                        y3="2.64095533"
                        yFract="0.33253621"
                        z3="8.26341507"
                        zFract="0.41852627"/>
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                        x3="4.73582274"
                        xFract="0.68124862"
                        y3="2.61807389"
                        yFract="0.32965509"
                        z3="8.26364173"
                        zFract="0.41853775"/>
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                        x3="-3.01903097"
                        xFract="0.00556368"
                        y3="5.31748693"
                        yFract="0.66955201"
                        z3="8.37264938"
                        zFract="0.42405878"/>
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                        x3="0.0528705"
                        xFract="0.34451254"
                        y3="5.3805649"
                        yFract="0.67749448"
                        z3="8.31971432"
                        zFract="0.42137772"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.09537566"
                        xFract="0.67925222"
                        y3="5.42770134"
                        yFract="0.68342967"
                        z3="8.2630502"
                        zFract="0.41850779"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="1.49092628"
                        xFract="0.21691451"
                        y3="0.86304837"
                        yFract="0.10867084"
                        z3="5.83566318"
                        zFract="0.29556525"/>
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                        id="a10"
                        x3="4.54642365"
                        xFract="0.55065305"
                        y3="0.87177981"
                        yFract="0.10977026"
                        z3="5.74345695"
                        zFract="0.29089518"/>
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                        id="a11"
                        x3="7.5904606"
                        xFract="0.88170797"
                        y3="0.85773543"
                        yFract="0.10800186"
                        z3="5.75479519"
                        zFract="0.29146944"/>
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                        id="a12"
                        x3="-0.03229898"
                        xFract="0.21774259"
                        y3="3.51450491"
                        yFract="0.44252931"
                        z3="5.80154659"
                        zFract="0.29383731"/>
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                        id="a13"
                        x3="3.0358927"
                        xFract="0.55400564"
                        y3="3.54134775"
                        yFract="0.44590923"
                        z3="5.84411917"
                        zFract="0.29599353"/>
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                        xFract="0.88575975"
                        y3="3.52068121"
                        yFract="0.443307"
                        z3="5.75713743"
                        zFract="0.29158807"/>
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                        x3="-1.57821056"
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                        y3="6.14587275"
                        yFract="0.77385831"
                        z3="5.75099958"
                        zFract="0.2912772"/>
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                        id="a16"
                        x3="1.47702793"
                        xFract="0.54819806"
                        y3="6.14913479"
                        yFract="0.77426905"
                        z3="5.75304428"
                        zFract="0.29138076"/>
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                        id="a17"
                        x3="4.5713588"
                        xFract="0.88587983"
                        y3="6.15323779"
                        yFract="0.77478568"
                        z3="5.75801939"
                        zFract="0.29163274"/>
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                        id="a18"
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                        xFract="0.77607168"
                        y3="7.02286361"
                        yFract="0.88428472"
                        z3="3.18266018"
                        zFract="0.16119569"/>
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                        id="a19"
                        x3="-0.05238575"
                        xFract="0.44086532"
                        y3="7.09331424"
                        yFract="0.89315552"
                        z3="3.13848992"
                        zFract="0.15895855"/>
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                        x3="-3.07862071"
                        xFract="0.10964661"
                        y3="7.07392308"
                        yFract="0.89071388"
                        z3="3.18248466"
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                        id="a21"
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                        xFract="0.77514111"
                        y3="4.37464505"
                        yFract="0.55083396"
                        z3="3.21279873"
                        zFract="0.16272215"/>
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                        xFract="0.44157315"
                        y3="4.43415799"
                        yFract="0.55832754"
                        z3="3.21782695"
                        zFract="0.16297682"/>
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                        id="a23"
                        x3="-1.52395372"
                        xFract="0.10990415"
                        y3="4.38525156"
                        yFract="0.55216948"
                        z3="3.18222364"
                        zFract="0.16117358"/>
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                        id="a24"
                        x3="6.11805803"
                        xFract="0.77845405"
                        y3="1.76795558"
                        yFract="0.22261234"
                        z3="3.16153106"
                        zFract="0.16012554"/>
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                        id="a25"
                        x3="3.02165312"
                        xFract="0.44212692"
                        y3="1.78896163"
                        yFract="0.22525732"
                        z3="3.212747"
                        zFract="0.16271953"/>
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                        id="a26"
                        x3="-0.01532037"
                        xFract="0.10723697"
                        y3="1.72985721"
                        yFract="0.21781518"
                        z3="3.23627897"
                        zFract="0.16391138"/>
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                        yFract="0.8877503"
                        z3="7.05517152"
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                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a54" 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 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 a58" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a57" 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"/>
               </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">-547.20264889</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-547.18850790</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-547.19793523</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.2932</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4918413E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
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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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                        y3="-0.00769482"
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                        zFract="0.42100192"/>
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                        x3="-3.0129061"
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                        zFract="0.42149889"/>
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                        z3="5.81751107"
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                  <bond atomRefs2="a5 a48" order="S"/>
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                  <bond atomRefs2="a5 a14" order="S"/>
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                  <bond atomRefs2="a17 a36" order="S"/>
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                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
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                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
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                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <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 a58" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a57" 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>
         </module>
      </module>
   </module>
</module>
