<?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">5.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Feb16 (build Aug 31 2021 10:13:08) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">IFC91_ompi</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-05-28T10:03:07.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">30.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">30.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">30.0</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">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="6.5487"
                        xFract="0.21829"
                        y3="13.2372"
                        yFract="0.44124"
                        z3="13.2372"
                        zFract="0.44124"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.3127"
                        xFract="0.27709"
                        y3="11.3904"
                        yFract="0.37968"
                        z3="13.1751"
                        zFract="0.43917"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.3127"
                        xFract="0.27709"
                        y3="13.1751"
                        yFract="0.43917"
                        z3="11.3904"
                        zFract="0.37968"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.5420619"
                        xFract="0.21806873"
                        y3="13.2303375"
                        yFract="0.44101125"
                        z3="16.7945133"
                        zFract="0.55981711"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.3080119"
                        xFract="0.27693373"
                        y3="11.3841735"
                        yFract="0.37947245"
                        z3="16.8606822"
                        zFract="0.56202274"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.2353"
                        xFract="0.27451"
                        y3="13.1487"
                        yFract="0.43829"
                        z3="15.0228"
                        zFract="0.50076"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="8.2967424"
                        xFract="0.27655808"
                        y3="13.1705637"
                        yFract="0.43901879"
                        z3="18.6405162"
                        zFract="0.62135054"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="6.5496"
                        xFract="0.21832"
                        y3="16.8063"
                        yFract="0.56021"
                        z3="13.2378"
                        zFract="0.44126"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="8.2353"
                        xFract="0.27451"
                        y3="15.0228"
                        yFract="0.50076"
                        z3="13.1487"
                        zFract="0.43829"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="8.3130"
                        xFract="0.2771"
                        y3="16.8675"
                        yFract="0.56225"
                        z3="11.3910"
                        zFract="0.3797"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="6.4836"
                        xFract="0.21612"
                        y3="15.0219"
                        yFract="0.50073"
                        z3="15.0219"
                        zFract="0.50073"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="6.5347917"
                        xFract="0.21782639"
                        y3="16.8198591"
                        yFract="0.56066197"
                        z3="16.7830491"
                        zFract="0.55943497"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.2219812"
                        xFract="0.27406604"
                        y3="15.0251547"
                        yFract="0.50083849"
                        z3="16.8907446"
                        zFract="0.56302482"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="8.2356"
                        xFract="0.27452"
                        y3="16.8942"
                        yFract="0.56314"
                        z3="15.0213"
                        zFract="0.50071"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.2944408"
                        xFract="0.27648136"
                        y3="16.8840441"
                        yFract="0.56280147"
                        z3="18.6317514"
                        zFract="0.62105838"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.3127"
                        xFract="0.27709"
                        y3="18.6516"
                        yFract="0.62172"
                        z3="13.1754"
                        zFract="0.43918"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="8.2980171"
                        xFract="0.27660057"
                        y3="18.666171"
                        yFract="0.6222057"
                        z3="16.8488955"
                        zFract="0.56162985"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.1076"
                        xFract="0.33692"
                        y3="9.5955"
                        yFract="0.31985"
                        z3="13.1751"
                        zFract="0.43917"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="11.9544"
                        xFract="0.39848"
                        y3="7.8309"
                        yFract="0.26103"
                        z3="13.2372"
                        zFract="0.44124"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.8917"
                        xFract="0.39639"
                        y3="9.5949"
                        yFract="0.31983"
                        z3="11.3901"
                        zFract="0.37967"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="10.1075316"
                        xFract="0.33691772"
                        y3="9.5904456"
                        yFract="0.31968152"
                        z3="16.8636861"
                        zFract="0.56212287"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="11.9552127"
                        xFract="0.39850709"
                        y3="7.8302622"
                        yFract="0.26100874"
                        z3="16.8030702"
                        zFract="0.56010234"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="11.8665"
                        xFract="0.39555"
                        y3="9.5175"
                        yFract="0.31725"
                        z3="15.0213"
                        zFract="0.50071"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.8882182"
                        xFract="0.39627394"
                        y3="9.592674"
                        yFract="0.3197558"
                        z3="18.6526827"
                        zFract="0.62175609"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="10.1076"
                        xFract="0.33692"
                        y3="13.1751"
                        yFract="0.43917"
                        z3="9.5955"
                        zFract="0.31985"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="11.8917"
                        xFract="0.39639"
                        y3="11.3901"
                        yFract="0.37967"
                        z3="9.5949"
                        zFract="0.31983"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="11.9544"
                        xFract="0.39848"
                        y3="13.2372"
                        yFract="0.44124"
                        z3="7.8309"
                        zFract="0.26103"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.0446"
                        xFract="0.33482"
                        y3="11.3277"
                        yFract="0.37759"
                        z3="11.3277"
                        zFract="0.37759"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="10.0722"
                        xFract="0.33574"
                        y3="13.2003"
                        yFract="0.44001"
                        z3="13.2003"
                        zFract="0.44001"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="11.9181"
                        xFract="0.39727"
                        y3="11.3550"
                        yFract="0.3785"
                        z3="13.2000"
                        zFract="0.4400"/>
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                        id="a31"
                        x3="11.9181"
                        xFract="0.39727"
                        y3="13.2000"
                        yFract="0.4400"
                        z3="11.3550"
                        zFract="0.3785"/>
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                        id="a32"
                        x3="10.0482"
                        xFract="0.33494"
                        y3="11.3313"
                        yFract="0.37771"
                        z3="15.0216"
                        zFract="0.50072"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="10.0592769"
                        xFract="0.33530923"
                        y3="13.2005619"
                        yFract="0.44001873"
                        z3="16.8389385"
                        zFract="0.56129795"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="11.9112195"
                        xFract="0.39704065"
                        y3="11.354562"
                        yFract="0.3784854"
                        z3="16.8438555"
                        zFract="0.56146185"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="11.9019"
                        xFract="0.39673"
                        y3="13.1838"
                        yFract="0.43946"
                        z3="15.0213"
                        zFract="0.50071"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="10.0347729"
                        xFract="0.33449243"
                        y3="11.3228538"
                        yFract="0.37742846"
                        z3="18.7139553"
                        zFract="0.62379851"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.0885242"
                        xFract="0.33628414"
                        y3="13.1768538"
                        yFract="0.43922846"
                        z3="20.433567"
                        zFract="0.6811189"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="11.8863984"
                        xFract="0.39621328"
                        y3="11.4002613"
                        yFract="0.38000871"
                        z3="20.4396957"
                        zFract="0.68132319"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.903889"
                        xFract="0.3967963"
                        y3="13.2045681"
                        yFract="0.44015227"
                        z3="18.6771081"
                        zFract="0.62257027"/>
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                        id="a40"
                        x3="11.9415324"
                        xFract="0.39805108"
                        y3="13.2608262"
                        yFract="0.44202754"
                        z3="22.1764023"
                        zFract="0.73921341"/>
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                        id="a41"
                        x3="10.1082"
                        xFract="0.33694"
                        y3="16.8681"
                        yFract="0.56227"
                        z3="9.5955"
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                        id="a42"
                        x3="11.8665"
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                        id="a45"
                        x3="10.0722"
                        xFract="0.33574"
                        y3="16.8420"
                        yFract="0.5614"
                        z3="13.2009"
                        zFract="0.44003"/>
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                        id="a46"
                        x3="11.9019"
                        xFract="0.39673"
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                        id="a47"
                        x3="11.9181"
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                        z3="11.3556"
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                        id="a48"
                        x3="10.0698"
                        xFract="0.33566"
                        y3="15.0213"
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                        id="a51"
                        x3="11.9019"
                        xFract="0.39673"
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                        yFract="0.56195"
                        z3="15.0213"
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                        id="a52"
                        x3="10.0276161"
                        xFract="0.33425387"
                        y3="15.0276408"
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                        id="a53"
                        x3="10.0855902"
                        xFract="0.33618634"
                        y3="16.8925908"
                        yFract="0.56308636"
                        z3="20.4249531"
                        zFract="0.68083177"/>
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                        id="a54"
                        x3="11.832783"
                        xFract="0.3944261"
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                        x3="11.903067"
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                        id="a57"
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                        y3="18.6522"
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                        id="a58"
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                        id="a60"
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                        id="a62"
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                        id="a63"
                        x3="10.0948185"
                        xFract="0.33649395"
                        y3="20.4644214"
                        yFract="0.68214738"
                        z3="16.8480726"
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                        id="a64"
                        x3="11.9105196"
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                        y3="18.6980256"
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                        z3="16.8381831"
                        zFract="0.56127277"/>
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                        id="a65"
                        x3="11.8662"
                        xFract="0.39554"
                        y3="20.5251"
                        yFract="0.68417"
                        z3="15.0213"
                        zFract="0.50071"/>
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                        id="a66"
                        x3="10.0247337"
                        xFract="0.33415779"
                        y3="18.7384269"
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                        z3="18.6988743"
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                  <bond atomRefs2="a149 a165" order="S"/>
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                  <bond atomRefs2="a152 a160" order="S"/>
                  <bond atomRefs2="a153 a160" order="S"/>
                  <bond atomRefs2="a153 a159" order="S"/>
                  <bond atomRefs2="a153 a165" order="S"/>
                  <bond atomRefs2="a154 a156" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
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                  <bond atomRefs2="a156 a163" order="S"/>
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                  <bond atomRefs2="a157 a158" order="S"/>
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                  <bond atomRefs2="a158 a159" order="S"/>
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                  <bond atomRefs2="a159 a160" order="S"/>
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                  <bond atomRefs2="a162 a164" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a166 a167" order="S"/>
               </bondArray>
               <formula concise="CCu165O">
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                  <scalar units="unit:dalton">10513.100100000023</scalar>
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                  <scalar dataType="xsd:integer">2</scalar>
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                  <scalar dataType="xsd:double">0.1E-04</scalar>
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                  <bond atomRefs2="a148 a150" order="S"/>
                  <bond atomRefs2="a148 a153" order="S"/>
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                  <bond atomRefs2="a148 a160" order="S"/>
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                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a149 a151" order="S"/>
                  <bond atomRefs2="a149 a164" order="S"/>
                  <bond atomRefs2="a149 a165" order="S"/>
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                  <bond atomRefs2="a149 a162" order="S"/>
                  <bond atomRefs2="a150 a159" order="S"/>
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                  <bond atomRefs2="a151 a153" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a152 a160" order="S"/>
                  <bond atomRefs2="a153 a160" order="S"/>
                  <bond atomRefs2="a153 a159" order="S"/>
                  <bond atomRefs2="a153 a165" order="S"/>
                  <bond atomRefs2="a154 a156" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
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                  <bond atomRefs2="a156 a163" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
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                  <bond atomRefs2="a158 a159" order="S"/>
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                  <bond atomRefs2="a159 a160" order="S"/>
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                  <bond atomRefs2="a162 a164" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a166 a167" order="S"/>
               </bondArray>
               <formula concise="CCu165O">
                  <atomArray count="1 165 1" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10513.100100000023</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
