<?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">2025-11-14T17:53:21.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.170467615</scalar>
                  <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>
               <atomArray>
                  <atom elementType="Ti"
                        id="a1"
                        x3="0.11072863"
                        xFract="0.02063765"
                        y3="0.13601496"
                        yFract="0.01712634"
                        z3="8.43251125"
                        zFract="0.42709067"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="3.02627825"
                        xFract="0.33613156"
                        y3="0.0973505"
                        yFract="0.0122579"
                        z3="8.39594048"
                        zFract="0.42523843"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.14915871"
                        xFract="0.67404052"
                        y3="0.05561278"
                        yFract="0.00700249"
                        z3="8.37156029"
                        zFract="0.42400362"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="-1.4007539"
                        xFract="0.01865454"
                        y3="2.72248033"
                        yFract="0.34280144"
                        z3="8.40522158"
                        zFract="0.4257085"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="4.56491654"
                        xFract="0.66814466"
                        y3="2.70595253"
                        yFract="0.34072034"
                        z3="8.39082104"
                        zFract="0.42497914"/>
                  <atom elementType="Ti"
                        id="a6"
                        x3="-3.03188814"
                        xFract="0.00555282"
                        y3="5.33958372"
                        yFract="0.67233433"
                        z3="8.42393482"
                        zFract="0.42665629"/>
                  <atom elementType="Ti"
                        id="a7"
                        x3="0.05768559"
                        xFract="0.33928497"
                        y3="5.28919168"
                        yFract="0.66598921"
                        z3="8.38801619"
                        zFract="0.42483708"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.08543042"
                        xFract="0.66726387"
                        y3="5.25450744"
                        yFract="0.66162194"
                        z3="8.42123857"
                        zFract="0.42651973"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="1.50530168"
                        xFract="0.21883659"
                        y3="0.86867923"
                        yFract="0.10937985"
                        z3="5.76020013"
                        zFract="0.29174319"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="4.56483516"
                        xFract="0.55032597"
                        y3="0.83469491"
                        yFract="0.10510071"
                        z3="5.74251318"
                        zFract="0.29084738"/>
                  <atom elementType="Ti"
                        id="a11"
                        x3="7.61836258"
                        xFract="0.8836645"
                        y3="0.84048476"
                        yFract="0.10582974"
                        z3="5.7604491"
                        zFract="0.2917558"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="0.00056463"
                        xFract="0.22051525"
                        y3="3.50162361"
                        yFract="0.44090736"
                        z3="5.77609786"
                        zFract="0.29254838"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="3.01015588"
                        xFract="0.5483937"
                        y3="3.49678678"
                        yFract="0.44029833"
                        z3="5.75232955"
                        zFract="0.29134456"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="6.10851075"
                        xFract="0.88633913"
                        y3="3.49810791"
                        yFract="0.44046468"
                        z3="5.78312004"
                        zFract="0.29290404"/>
                  <atom elementType="Ti"
                        id="a15"
                        x3="-1.5346983"
                        xFract="0.21989095"
                        y3="6.15086079"
                        yFract="0.77448638"
                        z3="5.78247934"
                        zFract="0.29287159"/>
                  <atom elementType="Ti"
                        id="a16"
                        x3="1.50084744"
                        xFract="0.5521088"
                        y3="6.16999527"
                        yFract="0.7768957"
                        z3="5.73323801"
                        zFract="0.29037761"/>
                  <atom elementType="Ti"
                        id="a17"
                        x3="4.55734353"
                        xFract="0.88482181"
                        y3="6.16070766"
                        yFract="0.77572625"
                        z3="5.80209252"
                        zFract="0.29386496"/>
                  <atom elementType="Ti"
                        id="a18"
                        x3="3.05611601"
                        xFract="0.77615285"
                        y3="7.0348431"
                        yFract="0.88579312"
                        z3="3.10971154"
                        zFract="0.15750098"/>
                  <atom elementType="Ti"
                        id="a19"
                        x3="-0.03143834"
                        xFract="0.4382856"
                        y3="7.01605672"
                        yFract="0.88342763"
                        z3="3.12351818"
                        zFract="0.15820026"/>
                  <atom elementType="Ti"
                        id="a20"
                        x3="-3.08459953"
                        xFract="0.1051433"
                        y3="7.01274941"
                        yFract="0.88301119"
                        z3="3.1465611"
                        zFract="0.15936734"/>
                  <atom elementType="Ti"
                        id="a21"
                        x3="4.58594878"
                        xFract="0.77587769"
                        y3="4.38072446"
                        yFract="0.55159945"
                        z3="3.18243628"
                        zFract="0.16118435"/>
                  <atom elementType="Ti"
                        id="a22"
                        x3="1.56025767"
                        xFract="0.44520638"
                        y3="4.36908606"
                        yFract="0.550134"
                        z3="3.11695229"
                        zFract="0.15786771"/>
                  <atom elementType="Ti"
                        id="a23"
                        x3="-1.5204307"
                        xFract="0.11073274"
                        y3="4.3923106"
                        yFract="0.55305832"
                        z3="3.14839651"
                        zFract="0.1594603"/>
                  <atom elementType="Ti"
                        id="a24"
                        x3="6.09482969"
                        xFract="0.77705851"
                        y3="1.78602187"
                        yFract="0.22488716"
                        z3="3.11026635"
                        zFract="0.15752908"/>
                  <atom elementType="Ti"
                        id="a25"
                        x3="3.02772122"
                        xFract="0.43834948"
                        y3="1.71845159"
                        yFract="0.21637904"
                        z3="3.12189364"
                        zFract="0.15811798"/>
                  <atom elementType="Ti"
                        id="a26"
                        x3="-0.0068607"
                        xFract="0.10872739"
                        y3="1.73887805"
                        yFract="0.21895104"
                        z3="3.1386607"
                        zFract="0.1589672"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.05656138"
                        xFract="0.77907162"
                        y3="7.08043263"
                        yFract="0.89153353"
                        z3="7.04364453"
                        zFract="0.35674721"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.01759533"
                        xFract="0.44586157"
                        y3="7.05146247"
                        yFract="0.88788575"
                        z3="7.04447477"
                        zFract="0.35678926"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.04009145"
                        xFract="0.11239323"
                        y3="7.05081498"
                        yFract="0.88780422"
                        z3="7.04757617"
                        zFract="0.35694634"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.58615241"
                        xFract="0.77910696"
                        y3="4.43166457"
                        yFract="0.55801358"
                        z3="7.046694"
                        zFract="0.35690166"/>
                  <atom elementType="C"
                        id="a31"
                        x3="1.52795264"
                        xFract="0.44977411"
                        y3="4.49759255"
                        yFract="0.56631491"
                        z3="6.86129613"
                        zFract="0.34751161"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-1.52775199"
                        xFract="0.11241954"
                        y3="4.43178409"
                        yFract="0.55802863"
                        z3="7.04660496"
                        zFract="0.35689715"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.1308849"
                        xFract="0.77900932"
                        y3="1.75455853"
                        yFract="0.22092545"
                        z3="7.04449787"
                        zFract="0.35679043"/>
                  <atom elementType="C"
                        id="a34"
                        x3="3.0768299"
                        xFract="0.445866"
                        y3="1.75278313"
                        yFract="0.2207019"
                        z3="6.85792266"
                        zFract="0.34734075"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-0.01966776"
                        xFract="0.1082914"
                        y3="1.75413539"
                        yFract="0.22087217"
                        z3="7.04142352"
                        zFract="0.35663472"/>
                  <atom elementType="C"
                        id="a36"
                        x3="4.51051458"
                        xFract="0.98793269"
                        y3="7.87960169"
                        yFract="0.992161"
                        z3="4.43985602"
                        zFract="0.22487027"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-1.58919619"
                        xFract="0.32217288"
                        y3="7.86987101"
                        yFract="0.99093576"
                        z3="4.44873592"
                        zFract="0.22532002"/>
                  <atom elementType="C"
                        id="a38"
                        x3="1.45327216"
                        xFract="0.65461355"
                        y3="7.8805544"
                        yFract="0.99228096"
                        z3="4.43825576"
                        zFract="0.22478922"/>
                  <atom elementType="C"
                        id="a39"
                        x3="7.56782023"
                        xFract="0.98793769"
                        y3="2.58427239"
                        yFract="0.32539897"
                        z3="4.43985227"
                        zFract="0.22487008"/>
                  <atom elementType="C"
                        id="a40"
                        x3="1.45310406"
                        xFract="0.32122785"
                        y3="2.58544183"
                        yFract="0.32554622"
                        z3="4.43644246"
                        zFract="0.22469738"/>
                  <atom elementType="C"
                        id="a41"
                        x3="4.52604972"
                        xFract="0.65574714"
                        y3="2.57635316"
                        yFract="0.32440182"
                        z3="4.44854124"
                        zFract="0.22531016"/>
                  <atom elementType="C"
                        id="a42"
                        x3="6.04072407"
                        xFract="0.98809061"
                        y3="5.23170947"
                        yFract="0.65875133"
                        z3="4.4428433"
                        zFract="0.22502157"/>
                  <atom elementType="C"
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                        x3="-0.07459378"
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                  <atom elementType="C"
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                        y3="5.23318173"
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                        z3="4.43718385"
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                        z3="9.26635991"
                        zFract="0.46932352"/>
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                        z3="2.21679156"
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                        id="a48"
                        x3="1.54826793"
                        xFract="0.55843349"
                        y3="6.18832015"
                        yFract="0.77920308"
                        z3="2.21676827"
                        zFract="0.1122751"/>
                  <atom elementType="O"
                        id="a49"
                        x3="4.55448555"
                        xFract="0.88901278"
                        y3="6.232226"
                        yFract="0.78473149"
                        z3="2.21744529"
                        zFract="0.11230939"/>
                  <atom elementType="O"
                        id="a50"
                        x3="6.13356047"
                        xFract="0.89178387"
                        y3="3.54120321"
                        yFract="0.44589103"
                        z3="2.21703955"
                        zFract="0.11228884"/>
                  <atom elementType="O"
                        id="a51"
                        x3="3.11995783"
                        xFract="0.56232265"
                        y3="3.5278477"
                        yFract="0.44420937"
                        z3="2.21811363"
                        zFract="0.11234324"/>
                  <atom elementType="O"
                        id="a52"
                        x3="-0.03048749"
                        xFract="0.22238766"
                        y3="3.58514829"
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                        z3="2.21770394"
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                  <atom elementType="O"
                        id="a53"
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                        xFract="0.22233473"
                        y3="0.82764738"
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                        z3="2.21781964"
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                  <atom elementType="O"
                        id="a54"
                        x3="4.55449197"
                        xFract="0.55569144"
                        y3="0.93783343"
                        yFract="0.11808741"
                        z3="2.21756573"
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                  <atom elementType="O"
                        id="a55"
                        x3="7.68865417"
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                        y3="0.90947989"
                        yFract="0.11451727"
                        z3="2.21648829"
                        zFract="0.11226092"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a46" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a21 a51" 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 a52" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
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                  <bond atomRefs2="a24 a55" order="S"/>
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                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
               </bondArray>
               <formula concise="C18O11Ti26">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1636.7279999999994</scalar>
               </property>
            </molecule>
            <parameterList>
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                  <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">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="3">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Ti C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">47.880 12.011 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">10.000 4.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">26 18 11</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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               <module cmlx:templateRef="eigenvalues">
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                     <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">-504.26874071</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-504.24976586</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-504.26241576</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1039</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1059543E-04</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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               <atomArray>
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                        xFract="-0.01404703"
                        y3="0.00034891"
                        yFract="0.00004393"
                        z3="8.29055948"
                        zFract="0.41990109"/>
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                        id="a2"
                        x3="3.0710579"
                        xFract="0.33724792"
                        y3="0.03752197"
                        yFract="0.00472458"
                        z3="8.11349697"
                        zFract="0.41093321"/>
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                        id="a3"
                        x3="6.20509618"
                        xFract="0.68433782"
                        y3="0.12228615"
                        yFract="0.01539768"
                        z3="8.34722695"
                        zFract="0.42277119"/>
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                        x3="-1.43825976"
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                        y3="2.53958357"
                        yFract="0.31977197"
                        z3="8.26649241"
                        zFract="0.41868214"/>
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                        id="a5"
                        x3="4.52851637"
                        xFract="0.65690065"
                        y3="2.59040321"
                        yFract="0.32617093"
                        z3="8.13493051"
                        zFract="0.41201878"/>
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                        id="a6"
                        x3="-3.15059643"
                        xFract="-0.00003274"
                        y3="5.45647282"
                        yFract="0.68705243"
                        z3="8.25581618"
                        zFract="0.41814141"/>
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                        id="a7"
                        x3="0.06702065"
                        xFract="0.34112204"
                        y3="5.30220244"
                        yFract="0.66762745"
                        z3="8.14958531"
                        zFract="0.41276102"/>
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                        id="a8"
                        x3="3.09645873"
                        xFract="0.67455992"
                        y3="5.35129457"
                        yFract="0.6738089"
                        z3="8.18725671"
                        zFract="0.414669"/>
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                        id="a9"
                        x3="1.49429444"
                        xFract="0.21733924"
                        y3="0.8639609"
                        yFract="0.10878574"
                        z3="5.74189376"
                        zFract="0.29081601"/>
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                        id="a10"
                        x3="4.55631349"
                        xFract="0.5500738"
                        y3="0.84544981"
                        yFract="0.10645491"
                        z3="5.67643558"
                        zFract="0.28750068"/>
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                        id="a11"
                        x3="7.6090945"
                        xFract="0.8844306"
                        y3="0.86870658"
                        yFract="0.10938329"
                        z3="5.73208697"
                        zFract="0.29031932"/>
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                        id="a12"
                        x3="-0.00296581"
                        xFract="0.2211956"
                        y3="3.5185451"
                        yFract="0.44303803"
                        z3="5.76585844"
                        zFract="0.29202978"/>
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                        id="a13"
                        x3="3.00403171"
                        xFract="0.54797307"
                        y3="3.50071329"
                        yFract="0.44079273"
                        z3="5.73475994"
                        zFract="0.2904547"/>
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                        id="a14"
                        x3="6.12875497"
                        xFract="0.88770246"
                        y3="3.48469904"
                        yFract="0.4387763"
                        z3="5.75151691"
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                        x3="-1.57735243"
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                        z3="5.72773344"
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                        z3="5.70259875"
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                        z3="3.2159196"
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                        yFract="0.55000613"
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                        id="a23"
                        x3="-1.50337561"
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                        y3="4.40135886"
                        yFract="0.55419763"
                        z3="3.15926221"
                        zFract="0.16001063"/>
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                        id="a24"
                        x3="6.13937139"
                        xFract="0.78370254"
                        y3="1.81440575"
                        yFract="0.22846112"
                        z3="3.1160986"
                        zFract="0.15782448"/>
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                        id="a25"
                        x3="3.08947164"
                        xFract="0.44518275"
                        y3="1.72003467"
                        yFract="0.21657837"
                        z3="3.12452772"
                        zFract="0.15825139"/>
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                        id="a26"
                        x3="0.02429103"
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                        y3="1.75317445"
                        yFract="0.22075117"
                        z3="3.15738917"
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                        id="a27"
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                        yFract="0.88836249"
                        z3="7.22635274"
                        zFract="0.36600104"/>
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                        y3="7.08270726"
                        yFract="0.89181993"
                        z3="7.23926457"
                        zFract="0.366655"/>
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                        x3="-3.05644884"
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                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
               </bondArray>
               <formula concise="C18O11Ti26">
                  <atomArray count="18 11 26" elementType="C O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1636.7279999999994</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
