<?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">2025-11-11T00:21:53.000</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="0.03560287"
                        xFract="0.00753909"
                        y3="0.05808278"
                        yFract="0.0073135"
                        z3="8.37319609"
                        zFract="0.42408647"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="3.07075327"
                        xFract="0.3380843"
                        y3="0.05133426"
                        yFract="0.00646376"
                        z3="8.38751232"
                        zFract="0.42481156"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.14628005"
                        xFract="0.6739494"
                        y3="0.05915143"
                        yFract="0.00744806"
                        z3="8.35770667"
                        zFract="0.42330196"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="-1.49236581"
                        xFract="0.00788705"
                        y3="2.71012907"
                        yFract="0.34124623"
                        z3="8.36692833"
                        zFract="0.42376902"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="4.63144054"
                        xFract="0.67662004"
                        y3="2.72535012"
                        yFract="0.34316279"
                        z3="8.39894908"
                        zFract="0.42539081"/>
                  <atom elementType="Ti"
                        id="a6"
                        x3="-3.02524373"
                        xFract="0.00707325"
                        y3="5.35222533"
                        yFract="0.6739261"
                        z3="8.34169224"
                        zFract="0.42249086"/>
                  <atom elementType="Ti"
                        id="a7"
                        x3="0.02431797"
                        xFract="0.33934097"
                        y3="5.34787558"
                        yFract="0.6733784"
                        z3="8.3908783"
                        zFract="0.42498204"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.10025678"
                        xFract="0.6727842"
                        y3="5.3165108"
                        yFract="0.6694291"
                        z3="8.4015399"
                        zFract="0.42552203"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="1.50162193"
                        xFract="0.21612045"
                        y3="0.83191033"
                        yFract="0.10475009"
                        z3="5.7278232"
                        zFract="0.29010336"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="4.56737386"
                        xFract="0.55044975"
                        y3="0.83226382"
                        yFract="0.1047946"
                        z3="5.7467317"
                        zFract="0.29106104"/>
                  <atom elementType="Ti"
                        id="a11"
                        x3="7.61504181"
                        xFract="0.88274675"
                        y3="0.83165921"
                        yFract="0.10471847"
                        z3="5.74390159"
                        zFract="0.2909177"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="-0.0548305"
                        xFract="0.21428404"
                        y3="3.49859601"
                        yFract="0.44052614"
                        z3="5.72890636"
                        zFract="0.29015822"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="3.03832269"
                        xFract="0.55185381"
                        y3="3.50295983"
                        yFract="0.44107561"
                        z3="5.74298487"
                        zFract="0.29087127"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="6.08685615"
                        xFract="0.88311895"
                        y3="3.48446634"
                        yFract="0.438747"
                        z3="5.7560363"
                        zFract="0.2915323"/>
                  <atom elementType="Ti"
                        id="a15"
                        x3="-1.54793165"
                        xFract="0.21886891"
                        y3="6.15754783"
                        yFract="0.77532838"
                        z3="5.75915389"
                        zFract="0.2916902"/>
                  <atom elementType="Ti"
                        id="a16"
                        x3="1.50170419"
                        xFract="0.54983774"
                        y3="6.13243846"
                        yFract="0.77216673"
                        z3="5.75455273"
                        zFract="0.29145716"/>
                  <atom elementType="Ti"
                        id="a17"
                        x3="4.55973193"
                        xFract="0.88483339"
                        y3="6.15675476"
                        yFract="0.77522852"
                        z3="5.7578802"
                        zFract="0.29162569"/>
                  <atom elementType="Ti"
                        id="a18"
                        x3="3.02430898"
                        xFract="0.77188748"
                        y3="7.02218458"
                        yFract="0.88419922"
                        z3="3.12608511"
                        zFract="0.15833027"/>
                  <atom elementType="Ti"
                        id="a19"
                        x3="-0.03174431"
                        xFract="0.43831688"
                        y3="7.01708352"
                        yFract="0.88355692"
                        z3="3.1266796"
                        zFract="0.15836038"/>
                  <atom elementType="Ti"
                        id="a20"
                        x3="-3.08846933"
                        xFract="0.1049152"
                        y3="7.01582903"
                        yFract="0.88339896"
                        z3="3.13617571"
                        zFract="0.15884134"/>
                  <atom elementType="Ti"
                        id="a21"
                        x3="4.60691733"
                        xFract="0.77962939"
                        y3="4.4039968"
                        yFract="0.55452979"
                        z3="3.15944253"
                        zFract="0.16001976"/>
                  <atom elementType="Ti"
                        id="a22"
                        x3="1.56209865"
                        xFract="0.44516823"
                        y3="4.36529144"
                        yFract="0.5496562"
                        z3="3.12453362"
                        zFract="0.15825169"/>
                  <atom elementType="Ti"
                        id="a23"
                        x3="-1.51326985"
                        xFract="0.1118287"
                        y3="4.39731556"
                        yFract="0.55368852"
                        z3="3.15420936"
                        zFract="0.15975471"/>
                  <atom elementType="Ti"
                        id="a24"
                        x3="6.14136972"
                        xFract="0.78186862"
                        y3="1.78181459"
                        yFract="0.2243574"
                        z3="3.1108563"
                        zFract="0.15755896"/>
                  <atom elementType="Ti"
                        id="a25"
                        x3="3.09211226"
                        xFract="0.44566076"
                        y3="1.72305334"
                        yFract="0.21695847"
                        z3="3.12670468"
                        zFract="0.15836165"/>
                  <atom elementType="Ti"
                        id="a26"
                        x3="0.03588652"
                        xFract="0.11239182"
                        y3="1.72304246"
                        yFract="0.2169571"
                        z3="3.12513779"
                        zFract="0.15828229"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.05662988"
                        xFract="0.77902574"
                        y3="7.07958523"
                        yFract="0.89142683"
                        z3="7.04659212"
                        zFract="0.3568965"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.01738973"
                        xFract="0.44585499"
                        y3="7.05171407"
                        yFract="0.88791743"
                        z3="7.04542367"
                        zFract="0.35683732"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.04058624"
                        xFract="0.11232563"
                        y3="7.05059824"
                        yFract="0.88777693"
                        z3="7.04748811"
                        zFract="0.35694188"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.58619084"
                        xFract="0.77914683"
                        y3="4.4322313"
                        yFract="0.55808494"
                        z3="7.04711337"
                        zFract="0.3569229"/>
                  <atom elementType="C"
                        id="a31"
                        x3="1.52880343"
                        xFract="0.4470627"
                        y3="4.45305167"
                        yFract="0.56070654"
                        z3="7.03375689"
                        zFract="0.35624642"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-1.52889179"
                        xFract="0.1123077"
                        y3="4.43198185"
                        yFract="0.55805353"
                        z3="7.04703656"
                        zFract="0.35691901"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.13013301"
                        xFract="0.77897181"
                        y3="1.75526504"
                        yFract="0.22101441"
                        z3="7.04646398"
                        zFract="0.35689001"/>
                  <atom elementType="C"
                        id="a34"
                        x3="3.06039422"
                        xFract="0.44598274"
                        y3="1.78310483"
                        yFract="0.22451986"
                        z3="7.04167624"
                        zFract="0.35664752"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-0.03579073"
                        xFract="0.10593961"
                        y3="1.74470602"
                        yFract="0.21968487"
                        z3="7.03276633"
                        zFract="0.35619625"/>
                  <atom elementType="C"
                        id="a36"
                        x3="4.51111983"
                        xFract="0.98803366"
                        y3="7.88015715"
                        yFract="0.99223094"
                        z3="4.43943211"
                        zFract="0.2248488"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-1.59993191"
                        xFract="0.32153895"
                        y3="7.87839668"
                        yFract="0.99200927"
                        z3="4.44289957"
                        zFract="0.22502442"/>
                  <atom elementType="C"
                        id="a38"
                        x3="1.45441319"
                        xFract="0.65464531"
                        y3="7.87908254"
                        yFract="0.99209563"
                        z3="4.44118756"
                        zFract="0.22493771"/>
                  <atom elementType="C"
                        id="a39"
                        x3="7.5677255"
                        xFract="0.98803848"
                        y3="2.58603739"
                        yFract="0.32562121"
                        z3="4.43907455"
                        zFract="0.22483069"/>
                  <atom elementType="C"
                        id="a40"
                        x3="1.45370972"
                        xFract="0.32132833"
                        y3="2.58598878"
                        yFract="0.32561509"
                        z3="4.43751259"
                        zFract="0.22475158"/>
                  <atom elementType="C"
                        id="a41"
                        x3="4.52506839"
                        xFract="0.65564478"
                        y3="2.57642702"
                        yFract="0.32441112"
                        z3="4.44937523"
                        zFract="0.2253524"/>
                  <atom elementType="C"
                        id="a42"
                        x3="6.03890382"
                        xFract="0.98801988"
                        y3="5.23373877"
                        yFract="0.65900685"
                        z3="4.43816178"
                        zFract="0.22478446"/>
                  <atom elementType="C"
                        id="a43"
                        x3="-0.07461157"
                        xFract="0.32132858"
                        y3="5.23312288"
                        yFract="0.6589293"
                        z3="4.43845478"
                        zFract="0.2247993"/>
                  <atom elementType="C"
                        id="a44"
                        x3="2.98185971"
                        xFract="0.6546133"
                        y3="5.23295912"
                        yFract="0.65890868"
                        z3="4.43803798"
                        zFract="0.22477819"/>
                  <atom elementType="O"
                        id="a45"
                        x3="6.14485358"
                        xFract="0.89584332"
                        y3="3.58612212"
                        yFract="0.451547"
                        z3="9.26810153"
                        zFract="0.46941173"/>
                  <atom elementType="O"
                        id="a46"
                        x3="-1.49815751"
                        xFract="0.22901269"
                        y3="6.23245742"
                        yFract="0.78476063"
                        z3="2.21643321"
                        zFract="0.11225813"/>
                  <atom elementType="O"
                        id="a47"
                        x3="1.54820286"
                        xFract="0.55843944"
                        y3="6.18852735"
                        yFract="0.77922917"
                        z3="2.216511"
                        zFract="0.11226207"/>
                  <atom elementType="O"
                        id="a48"
                        x3="4.55432718"
                        xFract="0.88901819"
                        y3="6.23258624"
                        yFract="0.78477685"
                        z3="2.21725259"
                        zFract="0.11229963"/>
                  <atom elementType="O"
                        id="a49"
                        x3="6.13467863"
                        xFract="0.889727"
                        y3="3.50659577"
                        yFract="0.44153343"
                        z3="2.21643893"
                        zFract="0.11225842"/>
                  <atom elementType="O"
                        id="a50"
                        x3="3.16847272"
                        xFract="0.57027891"
                        y3="3.57019242"
                        yFract="0.44954121"
                        z3="2.21658228"
                        zFract="0.11226568"/>
                  <atom elementType="O"
                        id="a51"
                        x3="-0.03019221"
                        xFract="0.22242422"
                        y3="3.58521754"
                        yFract="0.4514331"
                        z3="2.21668968"
                        zFract="0.11227112"/>
                  <atom elementType="O"
                        id="a52"
                        x3="1.56122796"
                        xFract="0.22237221"
                        y3="0.82797085"
                        yFract="0.10425405"
                        z3="2.21746168"
                        zFract="0.11231022"/>
                  <atom elementType="O"
                        id="a53"
                        x3="4.5549653"
                        xFract="0.55574274"
                        y3="0.93782843"
                        yFract="0.11808678"
                        z3="2.21649975"
                        zFract="0.1122615"/>
                  <atom elementType="O"
                        id="a54"
                        x3="7.70410237"
                        xFract="0.89791598"
                        y3="0.91834554"
                        yFract="0.11563359"
                        z3="2.2289938"
                        zFract="0.1128943"/>
                  <atom elementType="Ni"
                        id="a55"
                        x3="1.53221576"
                        xFract="0.33703811"
                        y3="2.69954202"
                        yFract="0.33991316"
                        z3="8.17881052"
                        zFract="0.41424121"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a45" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a32" 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 a35" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a39" 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 a31" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
               </bondArray>
               <formula concise="C18NiO10Ti26">
                  <atomArray count="18 1 10 26" elementType="C Ni O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1679.4219999999996</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">402.0000</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 Ni 02Aug2007</array>
                  <array dictRef="cc:atomType" size="4">Ti C O Ni</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 58.690</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 4.000 6.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">26 18 10 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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               <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">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-501.08950896</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-501.08512152</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-501.08804648</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3510</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4173818E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
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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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                        xFract="0.77463015"
                        y3="4.39625532"
                        yFract="0.55355501"
                        z3="3.22503171"
                        zFract="0.16334173"/>
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                        x3="1.5248958"
                        xFract="0.44218625"
                        y3="4.38236392"
                        yFract="0.55180588"
                        z3="3.18839205"
                        zFract="0.161486"/>
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                        y3="4.36866508"
                        yFract="0.55008099"
                        z3="3.21783635"
                        zFract="0.1629773"/>
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                        yFract="0.2211765"
                        z3="3.16129424"
                        zFract="0.16011355"/>
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                        y3="1.72028274"
                        yFract="0.21660961"
                        z3="3.18975916"
                        zFract="0.16155524"/>
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                        yFract="0.33348038"
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                  <bond atomRefs2="a2 a34" order="S"/>
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                  <bond atomRefs2="a3 a11" order="S"/>
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                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
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                  <bond atomRefs2="a19 a46" order="S"/>
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                  <bond atomRefs2="a21 a50" order="S"/>
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                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
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                  <bond atomRefs2="a23 a43" order="S"/>
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                  <bond atomRefs2="a24 a53" order="S"/>
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                  <bond atomRefs2="a25 a53" order="S"/>
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                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
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               <formula concise="C18NiO10Ti26">
                  <atomArray count="18 1 10 26" elementType="C Ni O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1679.4219999999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
