<?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">2025-11-06T11:40:03.000</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="7.88118046"
                        yFract="0.99235979"
                        z3="8.3232418"
                        zFract="0.42155638"/>
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                        id="a2"
                        x3="6.29948913"
                        xFract="0.69576218"
                        y3="0.14025353"
                        yFract="0.01766004"
                        z3="8.32123501"
                        zFract="0.42145474"/>
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                        id="a3"
                        x3="7.65593779"
                        xFract="0.99530518"
                        y3="2.54867142"
                        yFract="0.32091627"
                        z3="8.45410851"
                        zFract="0.42818453"/>
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                        y3="2.64573077"
                        yFract="0.33313751"
                        z3="8.28937083"
                        zFract="0.41984088"/>
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                        x3="-2.94887285"
                        xFract="0.01001338"
                        y3="5.26664729"
                        yFract="0.66315053"
                        z3="8.2411321"
                        zFract="0.41739768"/>
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                        id="a6"
                        x3="-0.1010503"
                        xFract="0.3218289"
                        y3="5.28686305"
                        yFract="0.665696"
                        z3="8.20394868"
                        zFract="0.41551441"/>
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                        x3="1.52260869"
                        xFract="0.21785845"
                        y3="0.82316611"
                        yFract="0.10364906"
                        z3="5.89098371"
                        zFract="0.29836713"/>
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                        id="a8"
                        x3="4.55269772"
                        xFract="0.55082852"
                        y3="0.86369992"
                        yFract="0.10875288"
                        z3="5.79151976"
                        zFract="0.29332947"/>
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                        id="a9"
                        x3="7.66015639"
                        xFract="0.88849451"
                        y3="0.84481426"
                        yFract="0.10637489"
                        z3="5.83734498"
                        zFract="0.29565043"/>
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                        xFract="0.21456261"
                        y3="3.52775566"
                        yFract="0.44419778"
                        z3="5.71548433"
                        zFract="0.28947842"/>
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                        y3="3.52624011"
                        yFract="0.44400695"
                        z3="5.83169935"
                        zFract="0.29536449"/>
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                        y3="3.50410147"
                        yFract="0.44121936"
                        z3="5.76153799"
                        zFract="0.29181095"/>
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                        x3="-1.58565675"
                        xFract="0.21434498"
                        y3="6.15103281"
                        yFract="0.77450804"
                        z3="5.75428796"
                        zFract="0.29144375"/>
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                        xFract="0.55703564"
                        y3="6.17351041"
                        yFract="0.77733831"
                        z3="5.90309354"
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                        xFract="0.88311644"
                        y3="6.17988201"
                        yFract="0.77814059"
                        z3="5.94953655"
                        zFract="0.30133272"/>
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                        xFract="0.77537733"
                        y3="7.02382878"
                        yFract="0.88440625"
                        z3="3.26628069"
                        zFract="0.16543091"/>
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                        xFract="0.4494839"
                        y3="7.08201186"
                        yFract="0.89173238"
                        z3="3.22671317"
                        zFract="0.16342689"/>
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                        x3="-3.10735279"
                        xFract="0.10635479"
                        y3="7.07140218"
                        yFract="0.89039646"
                        z3="3.25714155"
                        zFract="0.16496803"/>
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                        id="a19"
                        x3="4.55207931"
                        xFract="0.77514759"
                        y3="4.4277914"
                        yFract="0.55752589"
                        z3="3.2631791"
                        zFract="0.16527382"/>
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                        id="a20"
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                        xFract="0.44245929"
                        y3="4.43085712"
                        yFract="0.55791191"
                        z3="3.2630322"
                        zFract="0.16526638"/>
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                        x3="-1.55563599"
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                        y3="4.46597983"
                        yFract="0.56233439"
                        z3="3.11364614"
                        zFract="0.15770026"/>
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                        id="a22"
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                        xFract="0.77498156"
                        y3="1.72321043"
                        yFract="0.21697825"
                        z3="3.22255625"
                        zFract="0.16321635"/>
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                        id="a23"
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                        xFract="0.4438211"
                        y3="1.81017545"
                        yFract="0.22792846"
                        z3="3.19341063"
                        zFract="0.16174018"/>
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                        id="a24"
                        x3="-0.00215561"
                        xFract="0.10761811"
                        y3="1.7131091"
                        yFract="0.21570634"
                        z3="3.23110287"
                        zFract="0.16364922"/>
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                        x3="3.03536879"
                        xFract="0.77504124"
                        y3="7.05312185"
                        yFract="0.88809469"
                        z3="7.0558132"
                        zFract="0.35736353"/>
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                        x3="-0.01646773"
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                        y3="7.04598291"
                        yFract="0.88719579"
                        z3="7.06703257"
                        zFract="0.35793177"/>
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                        x3="-3.02429894"
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                        yFract="0.88635807"
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                        zFract="0.35815316"/>
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                  <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="C18O13OsTi24">
                  <atomArray count="18 13 1 24" elementType="C O Os Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1763.2227999999993</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">415</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">398.0000</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 Os 17Jan2003</array>
                  <array dictRef="cc:atomType" size="4">Ti C O Os</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 190.200</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 4.000 6.000 8.000</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">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-514.19327788</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-514.21577249</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-514.20077608</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.6852</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1260472E-03</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>
               </crystal>
               <atomArray>
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                        y3="7.88150318"
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                        z3="8.32416661"
                        zFract="0.42160323"/>
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                        x3="6.29965699"
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                        y3="0.14047712"
                        yFract="0.01768819"
                        z3="8.32137924"
                        zFract="0.42146205"/>
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                        z3="8.28959888"
                        zFract="0.41985244"/>
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                        x3="-2.94811926"
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                        z3="8.24193324"
                        zFract="0.41743826"/>
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                        x3="-0.10056073"
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                        yFract="0.10363814"
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                        y3="0.86410221"
                        yFract="0.10880353"
                        z3="5.79195522"
                        zFract="0.29335153"/>
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                        z3="5.83773838"
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                        z3="5.76220929"
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                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a5 a30" order="S"/>
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                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
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                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <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="C18O13OsTi24">
                  <atomArray count="18 13 1 24" elementType="C O Os Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1763.2227999999993</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
