<?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">6.2.0</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Jan21 (build Sep 03 2021 22:41:43) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-06-03T05:40:16.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06113654"
                        xFract="0.13693664"
                        y3="0.61417726"
                        yFract="0.13693664"
                        z3="5.36893309"
                        zFract="0.24905533"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34942554"
                        xFract="0.13693664"
                        y3="2.85673726"
                        yFract="0.63693664"
                        z3="5.52721009"
                        zFract="0.24905533"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64740054"
                        xFract="0.63693664"
                        y3="0.61417726"
                        yFract="0.13693664"
                        z3="5.52721009"
                        zFract="0.24905533"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93568954"
                        xFract="0.63693664"
                        y3="2.85673726"
                        yFract="0.63693664"
                        z3="5.68548709"
                        zFract="0.24905533"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22256836"
                        xFract="0.2868161"
                        y3="1.28640463"
                        yFract="0.2868161"
                        z3="7.61485418"
                        zFract="0.35047557"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51085736"
                        xFract="0.2868161"
                        y3="3.52896463"
                        yFract="0.7868161"
                        z3="7.77313118"
                        zFract="0.35047557"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80883236"
                        xFract="0.7868161"
                        y3="1.28640463"
                        yFract="0.2868161"
                        z3="7.77313118"
                        zFract="0.35047557"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09712136"
                        xFract="0.7868161"
                        y3="3.52896463"
                        yFract="0.7868161"
                        z3="7.93140818"
                        zFract="0.35047557"/>
                  <atom elementType="O"
                        id="a17"
                        x3="4.14012424"
                        xFract="0.52373744"
                        y3="2.49111616"
                        yFract="0.55541795"
                        z3="8.94844607"
                        zFract="0.40580875"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="Cu16O">
                  <atomArray count="16 1" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1032.7354000000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06113654"
                        xFract="0.13693664"
                        y3="0.61417726"
                        yFract="0.13693664"
                        z3="5.36893305"
                        zFract="0.24905533"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34942554"
                        xFract="0.13693664"
                        y3="2.85673726"
                        yFract="0.63693664"
                        z3="5.52721005"
                        zFract="0.24905533"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64740054"
                        xFract="0.63693664"
                        y3="0.61417726"
                        yFract="0.13693664"
                        z3="5.52721005"
                        zFract="0.24905533"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93568954"
                        xFract="0.63693664"
                        y3="2.85673726"
                        yFract="0.63693664"
                        z3="5.68548705"
                        zFract="0.24905533"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22256833"
                        xFract="0.2868161"
                        y3="1.28640461"
                        yFract="0.2868161"
                        z3="7.61485419"
                        zFract="0.35047557"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51085733"
                        xFract="0.2868161"
                        y3="3.52896461"
                        yFract="0.7868161"
                        z3="7.77313119"
                        zFract="0.35047557"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80883233"
                        xFract="0.7868161"
                        y3="1.28640461"
                        yFract="0.2868161"
                        z3="7.77313119"
                        zFract="0.35047557"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09712133"
                        xFract="0.7868161"
                        y3="3.52896461"
                        yFract="0.7868161"
                        z3="7.93140819"
                        zFract="0.35047557"/>
                  <atom elementType="O"
                        id="a17"
                        x3="4.14012426"
                        xFract="0.52373744"
                        y3="2.49111615"
                        yFract="0.55541795"
                        z3="8.94844605"
                        zFract="0.40580875"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="Cu16O">
                  <atomArray count="16 1" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1032.7354000000003</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">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">182.0000</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">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</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="2">PAW_PBE Cu 05Jan2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="17">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="17">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="17">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="17">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-27.81262329</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-27.78967528</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-27.80497396</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.8385</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1076074E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.33686918"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.33686744"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.83686841"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.8368686"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.48686589"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.48686608"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.98686705"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.98686724"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.03544"
                        xFract="0.13319569"
                        y3="0.60313"
                        yFract="0.13447355"
                        z3="5.36877"
                        zFract="0.24914024"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.33481"
                        xFract="0.13304342"
                        y3="2.86635"
                        yFract="0.63907989"
                        z3="5.52936"
                        zFract="0.24918282"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64583"
                        xFract="0.63797101"
                        y3="0.60213"
                        yFract="0.13425059"
                        z3="5.53033"
                        zFract="0.24922708"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92371"
                        xFract="0.63499462"
                        y3="2.85337"
                        yFract="0.63618588"
                        z3="5.65985"
                        zFract="0.24788674"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20766"
                        xFract="0.28439863"
                        y3="1.28222"
                        yFract="0.2858831"
                        z3="7.4766"
                        zFract="0.34400695"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.44036"
                        xFract="0.2715115"
                        y3="3.54405"
                        yFract="0.79017953"
                        z3="7.77785"
                        zFract="0.35087629"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.78284"
                        xFract="0.78824758"
                        y3="1.22827"
                        yFract="0.27385443"
                        z3="7.78163"
                        zFract="0.35104838"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10756"
                        xFract="0.78768743"
                        y3="3.53929"
                        yFract="0.78911824"
                        z3="7.94272"
                        zFract="0.35096155"/>
                  <atom elementType="O"
                        id="a17"
                        x3="4.70094"
                        xFract="0.60547519"
                        y3="2.73138"
                        yFract="0.60898705"
                        z3="8.96251"
                        zFract="0.40445235"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="Cu16O">
                  <atomArray count="16 1" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1032.7354000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
