<?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">2025-11-09T10:36:40.000</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="7.92031499"
                        yFract="0.99728742"
                        z3="8.262541"
                        zFract="0.418482"/>
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                        id="a2"
                        x3="-1.40043715"
                        xFract="0.34632697"
                        y3="7.92658747"
                        yFract="0.99807722"
                        z3="8.29103171"
                        zFract="0.419925"/>
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                        x3="6.15771489"
                        xFract="0.67159435"
                        y3="0.00193877"
                        yFract="0.00024412"
                        z3="8.41893522"
                        zFract="0.42640307"/>
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                        xFract="0.99415892"
                        y3="2.59458759"
                        yFract="0.32669781"
                        z3="8.29295912"
                        zFract="0.42002262"/>
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                        x3="4.71023187"
                        xFract="0.67740527"
                        y3="2.60135191"
                        yFract="0.32754954"
                        z3="8.29910407"
                        zFract="0.42033385"/>
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                        id="a6"
                        x3="-3.01647566"
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                        y3="5.31436205"
                        yFract="0.66915854"
                        z3="8.36574468"
                        zFract="0.42370907"/>
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                        x3="0.05606847"
                        xFract="0.34660049"
                        y3="5.40819026"
                        yFract="0.68097293"
                        z3="8.28752121"
                        zFract="0.4197472"/>
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                        id="a8"
                        x3="3.09944088"
                        xFract="0.6782132"
                        y3="5.40415667"
                        yFract="0.68046504"
                        z3="8.28152414"
                        zFract="0.41944346"/>
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                        x3="1.51464643"
                        xFract="0.22018147"
                        y3="0.87385533"
                        yFract="0.1100316"
                        z3="5.85780912"
                        zFract="0.2966869"/>
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                        id="a10"
                        x3="4.53331965"
                        xFract="0.54897254"
                        y3="0.86778386"
                        yFract="0.10926711"
                        z3="5.76694806"
                        zFract="0.29208496"/>
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                        x3="7.63473108"
                        xFract="0.88682275"
                        y3="0.86229842"
                        yFract="0.10857641"
                        z3="5.7744745"
                        zFract="0.29246616"/>
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                        xFract="0.22091888"
                        y3="3.5077934"
                        yFract="0.44168423"
                        z3="5.85134057"
                        zFract="0.29635928"/>
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                        id="a13"
                        x3="3.02460652"
                        xFract="0.55017013"
                        y3="3.49997385"
                        yFract="0.44069963"
                        z3="5.8813638"
                        zFract="0.2978799"/>
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                        id="a14"
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                        xFract="0.88521772"
                        y3="3.51229151"
                        yFract="0.44225061"
                        z3="5.76120155"
                        zFract="0.29179391"/>
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                        y3="6.13880775"
                        yFract="0.77296872"
                        z3="5.76388003"
                        zFract="0.29192957"/>
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                        id="a16"
                        x3="1.49997579"
                        xFract="0.54949717"
                        y3="6.13002263"
                        yFract="0.77186254"
                        z3="5.76352957"
                        zFract="0.29191182"/>
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                        id="a17"
                        x3="4.56271137"
                        xFract="0.88517021"
                        y3="6.15694417"
                        yFract="0.77525237"
                        z3="5.76116265"
                        zFract="0.29179194"/>
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                        id="a18"
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                        xFract="0.77574894"
                        y3="7.07451276"
                        yFract="0.89078813"
                        z3="3.18260983"
                        zFract="0.16119314"/>
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                        x3="-0.03963898"
                        xFract="0.44143275"
                        y3="7.08024909"
                        yFract="0.89151042"
                        z3="3.21652957"
                        zFract="0.16291111"/>
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                        id="a20"
                        x3="-3.0798451"
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                        y3="7.08609739"
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                        z3="3.17854729"
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                        xFract="0.7739903"
                        y3="4.42827181"
                        yFract="0.55758638"
                        z3="3.22028213"
                        zFract="0.16310117"/>
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                        y3="4.43431588"
                        yFract="0.55834742"
                        z3="3.22144604"
                        zFract="0.16316012"/>
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                        id="a23"
                        x3="-1.52868481"
                        xFract="0.10955061"
                        y3="4.38783052"
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                        z3="3.18384443"
                        zFract="0.16125567"/>
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                        id="a24"
                        x3="6.0719447"
                        xFract="0.77421597"
                        y3="1.78050975"
                        yFract="0.2241931"
                        z3="3.18717624"
                        zFract="0.16142442"/>
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                        id="a25"
                        x3="3.01949733"
                        xFract="0.44163638"
                        y3="1.78490398"
                        yFract="0.2247464"
                        z3="3.21827178"
                        zFract="0.16299935"/>
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                        x3="-0.04325467"
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                        y3="1.76443678"
                        yFract="0.22216927"
                        z3="3.25014287"
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                        zFract="0.35737928"/>
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                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a44" 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 a59" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a41" 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"/>
                  <bond atomRefs2="a60 a61" 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">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">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">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-556.73329671</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-556.74284076</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-556.73647806</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4122</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7226336E-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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                        y3="7.92047013"
                        yFract="0.99730694"
                        z3="8.26250162"
                        zFract="0.41848001"/>
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                        id="a2"
                        x3="-1.40061011"
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                        y3="7.92670011"
                        yFract="0.99809139"
                        z3="8.29103575"
                        zFract="0.41992521"/>
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                        x3="6.15762781"
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                        y3="0.00202369"
                        yFract="0.00025481"
                        z3="8.41894258"
                        zFract="0.42640345"/>
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                        y3="2.59466639"
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                        z3="8.29293627"
                        zFract="0.42002147"/>
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                        id="a5"
                        x3="4.71009455"
                        xFract="0.6773968"
                        y3="2.60145552"
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                        z3="8.299067"
                        zFract="0.42033198"/>
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                        id="a6"
                        x3="-3.01665661"
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                        y3="5.31449419"
                        yFract="0.66917517"
                        z3="8.36572076"
                        zFract="0.42370787"/>
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                        x3="0.05592192"
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                        y3="5.40832934"
                        yFract="0.68099044"
                        z3="8.28748058"
                        zFract="0.41974515"/>
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                        id="a8"
                        x3="3.09934449"
                        xFract="0.67820941"
                        y3="5.40426371"
                        yFract="0.68047851"
                        z3="8.28146105"
                        zFract="0.41944027"/>
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                        id="a9"
                        x3="1.51454436"
                        xFract="0.22017593"
                        y3="0.87394418"
                        yFract="0.11004279"
                        z3="5.85774869"
                        zFract="0.29668385"/>
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                        id="a10"
                        x3="4.53317941"
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                        y3="0.86777785"
                        yFract="0.10926635"
                        z3="5.76697452"
                        zFract="0.29208631"/>
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                        id="a11"
                        x3="7.6346042"
                        xFract="0.88681297"
                        y3="0.86236345"
                        yFract="0.1085846"
                        z3="5.77448937"
                        zFract="0.29246692"/>
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                        x3="0.00058106"
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                        y3="3.50789155"
                        yFract="0.44169658"
                        z3="5.85126888"
                        zFract="0.29635566"/>
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                        x3="3.02444036"
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                        y3="3.50006372"
                        yFract="0.44071094"
                        z3="5.88132876"
                        zFract="0.29787813"/>
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                        z3="3.220251"
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                        z3="3.22121894"
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                        x3="-1.52884833"
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                        yFract="0.55251155"
                        z3="3.18381701"
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                        id="a24"
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                        yFract="0.22420633"
                        z3="3.18717257"
                        zFract="0.16142424"/>
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                        id="a25"
                        x3="3.01925614"
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                        y3="1.78504738"
                        yFract="0.22476445"
                        z3="3.2183063"
                        zFract="0.1630011"/>
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                        x3="-0.04338626"
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                        y3="1.76451208"
                        yFract="0.22217875"
                        z3="3.25008918"
                        zFract="0.16461084"/>
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                        y3="7.04940778"
                        yFract="0.88762702"
                        z3="7.05605236"
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                        x3="-0.01623336"
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                        y3="7.04886119"
                        yFract="0.8875582"
                        z3="7.05682887"
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                        y3="2.62941"
                        yFract="0.33108248"
                        z3="8.22157195"
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                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
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                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a44" 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 a59" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a41" 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"/>
                  <bond atomRefs2="a60 a61" 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>
         </module>
      </module>
   </module>
</module>
