<?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">2025-11-09T10:36:12.000</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="7.89032566"
                        yFract="0.99351131"
                        z3="8.29924998"
                        zFract="0.42034124"/>
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                        id="a2"
                        x3="6.30169027"
                        xFract="0.69595075"
                        y3="0.13943623"
                        yFract="0.01755713"
                        z3="8.32255076"
                        zFract="0.42152138"/>
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                        id="a3"
                        x3="7.63939656"
                        xFract="0.99302464"
                        y3="2.54109822"
                        yFract="0.31996269"
                        z3="8.39497578"
                        zFract="0.42518957"/>
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                        y3="2.63760776"
                        yFract="0.3321147"
                        z3="8.29173183"
                        zFract="0.41996046"/>
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                        x3="-2.93458416"
                        xFract="0.01161833"
                        y3="5.26739112"
                        yFract="0.66324419"
                        z3="8.25238208"
                        zFract="0.41796747"/>
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                        id="a6"
                        x3="-0.09071798"
                        xFract="0.32343135"
                        y3="5.29441981"
                        yFract="0.66664751"
                        z3="8.19601866"
                        zFract="0.41511277"/>
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                        id="a7"
                        x3="1.5148507"
                        xFract="0.21746458"
                        y3="0.83034722"
                        yFract="0.10455327"
                        z3="5.93294975"
                        zFract="0.30049263"/>
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                        id="a8"
                        x3="4.55827098"
                        xFract="0.55165169"
                        y3="0.86712175"
                        yFract="0.10918374"
                        z3="5.76402831"
                        zFract="0.29193708"/>
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                        id="a9"
                        x3="7.67027073"
                        xFract="0.88934607"
                        y3="0.84082165"
                        yFract="0.10587216"
                        z3="5.82266071"
                        zFract="0.2949067"/>
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                        id="a10"
                        x3="-0.06196976"
                        xFract="0.21519066"
                        y3="3.52536206"
                        yFract="0.44389639"
                        z3="5.73262417"
                        zFract="0.29034652"/>
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                        id="a11"
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                        xFract="0.55496002"
                        y3="3.51513247"
                        yFract="0.44260833"
                        z3="5.90182854"
                        zFract="0.2989164"/>
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                        x3="6.06226068"
                        xFract="0.88186585"
                        y3="3.50716305"
                        yFract="0.44160486"
                        z3="5.75652023"
                        zFract="0.29155681"/>
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                        id="a13"
                        x3="-1.58661892"
                        xFract="0.21438899"
                        y3="6.15339837"
                        yFract="0.7748059"
                        z3="5.75423959"
                        zFract="0.2914413"/>
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                        xFract="0.5572595"
                        y3="6.1594982"
                        yFract="0.77557396"
                        z3="5.88407348"
                        zFract="0.29801714"/>
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                        xFract="0.88320134"
                        y3="6.17762509"
                        yFract="0.77785641"
                        z3="5.95207445"
                        zFract="0.30146126"/>
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                        id="a16"
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                        xFract="0.77534187"
                        y3="7.02119375"
                        yFract="0.88407446"
                        z3="3.26105503"
                        zFract="0.16516624"/>
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                        x3="0.00537055"
                        xFract="0.44652556"
                        y3="7.08318305"
                        yFract="0.89187985"
                        z3="3.22205771"
                        zFract="0.1631911"/>
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                        id="a18"
                        x3="-3.11253447"
                        xFract="0.10616343"
                        y3="7.0773376"
                        yFract="0.89114382"
                        z3="3.26185881"
                        zFract="0.16520695"/>
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                        id="a19"
                        x3="4.53528956"
                        xFract="0.77313403"
                        y3="4.42488929"
                        yFract="0.55716047"
                        z3="3.2588504"
                        zFract="0.16505458"/>
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                        id="a20"
                        x3="1.5017821"
                        xFract="0.44278441"
                        y3="4.43189885"
                        yFract="0.55804308"
                        z3="3.26356312"
                        zFract="0.16529327"/>
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                        id="a21"
                        x3="-1.55354627"
                        xFract="0.11176399"
                        y3="4.46604853"
                        yFract="0.56234304"
                        z3="3.12111533"
                        zFract="0.15807856"/>
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                        id="a22"
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                        xFract="0.77598943"
                        y3="1.73584323"
                        yFract="0.21856891"
                        z3="3.18374413"
                        zFract="0.16125059"/>
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                        id="a23"
                        x3="3.02506995"
                        xFract="0.44363662"
                        y3="1.80702316"
                        yFract="0.22753154"
                        z3="3.23750627"
                        zFract="0.16397354"/>
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                        id="a24"
                        x3="0.00273697"
                        xFract="0.10836676"
                        y3="1.71652625"
                        yFract="0.21613661"
                        z3="3.22932452"
                        zFract="0.16355915"/>
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                        id="a25"
                        x3="3.03563336"
                        xFract="0.77506624"
                        y3="7.05306069"
                        yFract="0.88808699"
                        z3="7.05545208"
                        zFract="0.35734524"/>
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                        id="a26"
                        x3="-0.01395722"
                        xFract="0.44209749"
                        y3="7.04632552"
                        yFract="0.88723893"
                        z3="7.06380007"
                        zFract="0.35776805"/>
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                        x3="-3.02374688"
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                        zFract="0.35808916"/>
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                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C18O13RhTi24">
                  <atomArray count="18 13 1 24" elementType="C O Rh Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1675.8982999999994</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">399.0000</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="4">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Rh 04Feb2005</array>
                  <array dictRef="cc:atomType" size="4">Ti C O Rh</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 102.906</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 4.000 6.000 9.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">24 18 13 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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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-510.84784640</array>
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                            size="1"
                            units="nonsi:electronvolt">-510.87383654</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-510.85650978</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.6518</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4145505E-07</array>
                  </module>
               </property>
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                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                        zFract="0.16319866"/>
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                  <bond atomRefs2="a33 a56" order="S"/>
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               <formula concise="C18O13RhTi24">
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               </formula>
               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
