<?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 Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-08-04T21:54:06.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.68185675</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.121237833</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>
                  <atom elementType="Cu"
                        id="a1"
                        x3="7.00934107"
                        xFract="0.91245402"
                        y3="6.54621043"
                        yFract="0.90385761"
                        z3="1.99999992"
                        zFract="0.09041085"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.72903159"
                        xFract="0.74578735"
                        y3="1.11431743"
                        yFract="0.15385761"
                        z3="3.28030947"
                        zFract="0.14828779"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.75856579"
                        xFract="0.74963202"
                        y3="1.06314103"
                        yFract="0.14679151"
                        z3="5.80870369"
                        zFract="0.26258493"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="4.45275062"
                        xFract="0.5796451"
                        y3="6.54366331"
                        yFract="0.90350592"
                        z3="4.57362985"
                        zFract="0.20675289"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="4.38547569"
                        xFract="0.57088746"
                        y3="6.58868588"
                        yFract="0.90972234"
                        z3="7.0868009"
                        zFract="0.32036186"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.72903159"
                        xFract="0.74578735"
                        y3="4.73557943"
                        yFract="0.65385761"
                        z3="3.28030947"
                        zFract="0.14828779"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="5.78267207"
                        xFract="0.7527701"
                        y3="4.74781524"
                        yFract="0.65554705"
                        z3="5.73902887"
                        zFract="0.25943525"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="4.46150418"
                        xFract="0.58078461"
                        y3="2.89433341"
                        yFract="0.39963049"
                        z3="4.56741401"
                        zFract="0.2064719"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="4.4487221"
                        xFract="0.57912068"
                        y3="2.92494843"
                        yFract="0.40385761"
                        z3="1.99999992"
                        zFract="0.09041085"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="4.4487221"
                        xFract="0.57912068"
                        y3="6.54621043"
                        yFract="0.90385761"
                        z3="1.99999992"
                        zFract="0.09041085"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.11319521"
                        xFract="0.27508912"
                        y3="3.16341571"
                        yFract="0.4367836"
                        z3="7.42491141"
                        zFract="0.33564629"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.23869742"
                        xFract="0.94231091"
                        y3="2.96250345"
                        yFract="0.40904296"
                        z3="7.0059126"
                        zFract="0.31670527"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="3.1684127"
                        xFract="0.41245402"
                        y3="1.11431743"
                        yFract="0.15385761"
                        z3="3.28030947"
                        zFract="0.14828779"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="0.60779373"
                        xFract="0.07912068"
                        y3="1.11431743"
                        yFract="0.15385761"
                        z3="3.28030947"
                        zFract="0.14828779"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.88810321"
                        xFract="0.24578735"
                        y3="6.54621043"
                        yFract="0.90385761"
                        z3="1.99999992"
                        zFract="0.09041085"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.93752352"
                        xFract="0.25222073"
                        y3="6.56688306"
                        yFract="0.90671195"
                        z3="4.5696498"
                        zFract="0.20657297"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="0.58803553"
                        xFract="0.07654862"
                        y3="1.0457127"
                        yFract="0.14438512"
                        z3="5.91809188"
                        zFract="0.26752987"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.17086751"
                        xFract="0.41277358"
                        y3="1.19372707"
                        yFract="0.16482197"
                        z3="5.90209601"
                        zFract="0.26680677"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.07162196"
                        xFract="0.92056155"
                        y3="6.54308948"
                        yFract="0.90342669"
                        z3="4.58867473"
                        zFract="0.207433"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.95077659"
                        xFract="0.90483028"
                        y3="6.30530446"
                        yFract="0.8705949"
                        z3="7.18895921"
                        zFract="0.32497997"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.81659742"
                        xFract="0.23647895"
                        y3="6.5032359"
                        yFract="0.89792397"
                        z3="7.08490267"
                        zFract="0.32027605"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.00934107"
                        xFract="0.91245402"
                        y3="2.92494843"
                        yFract="0.40385761"
                        z3="1.99999992"
                        zFract="0.09041085"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.1684127"
                        xFract="0.41245402"
                        y3="4.73557943"
                        yFract="0.65385761"
                        z3="3.28030947"
                        zFract="0.14828779"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.60779373"
                        xFract="0.07912068"
                        y3="4.73557943"
                        yFract="0.65385761"
                        z3="3.28030947"
                        zFract="0.14828779"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.88810321"
                        xFract="0.24578735"
                        y3="2.92494843"
                        yFract="0.40385761"
                        z3="1.99999992"
                        zFract="0.09041085"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="1.88625235"
                        xFract="0.24554641"
                        y3="2.90040518"
                        yFract="0.40046884"
                        z3="4.59710557"
                        zFract="0.20781412"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="0.70540601"
                        xFract="0.09182754"
                        y3="4.76902773"
                        yFract="0.65847593"
                        z3="5.74147083"
                        zFract="0.25954564"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="3.26364445"
                        xFract="0.42485099"
                        y3="4.75655929"
                        yFract="0.65675437"
                        z3="5.80671455"
                        zFract="0.26249501"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.06423908"
                        xFract="0.91960047"
                        y3="2.87013853"
                        yFract="0.39628982"
                        z3="4.5621142"
                        zFract="0.20623232"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.68170091"
                        xFract="0.60944913"
                        y3="2.92972886"
                        yFract="0.40451766"
                        z3="7.05352834"
                        zFract="0.31885776"/>
                  <atom elementType="O"
                        id="a31"
                        x3="6.13777804"
                        xFract="0.79899668"
                        y3="4.34502502"
                        yFract="0.59993243"
                        z3="7.67824051"
                        zFract="0.34709814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
               </bondArray>
               <formula concise="Cu30O">
                  <atomArray count="30 1" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1922.379400000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/30Cu.O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4/rB:;s2;;s4;s1s4;s4s5s6;s2s3s6s7;s2s6s8;s1s4s6;;s3s7;s2s8s9;s13;s10;s4s15;s14;s3s8s13s17;s1s4s6s7;s5s7s19;s5s16;s2s6s9;s4s6s8s9s10s15s16;s15s16s23;s9s13s14s23s24;s8s13s14s17s18s23s24s25;s16s21s24s26;s4s5s7s8s11s16s21s23s26s27;s2s3s6s7s8s12s22;s3s7s8s11s12s18s28;s7s12s20s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.3000</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">336.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</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>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</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">30 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.030</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">4 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 0.0</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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0.340756 0.017914 -0.020139 -0.002584 0.022023 -0.001837 0.013592 -0.028540 0.019938 -0.381354 0.011866 0.022534 -0.368280 0.003464 0.018556 0.299666 0.003688 0.002577 0.014224 0.027699 0.008981 -0.014538 0.006514 0.008194 0.000847 -0.011087 -0.010696 -0.009459 -0.005109 -0.009395 -0.002157 -0.021710 0.004491 0.007659 -0.017300 -0.001734 0.339177 0.005733 0.002053 -0.356590 -0.017085 0.005236 -0.362282 0.004013 -0.036161 0.341218 -0.001714 -0.014485 0.005121 -0.002344 -0.000815 0.013822 -0.013298 -0.013262 0.002333 -0.007232 -0.017147 0.001466 -0.001817 -0.006710 0.004245 0.021691 0.025042 0.015182 -0.048229 -0.014244 0.336726 -0.002662 0.056319 -0.329413 0.001645 -0.002805 0.009566 0.003733 -0.007551 0.000709 -0.002696 -0.014472 0.007281 -0.006267 0.004927 -0.252823 -0.002369 -0.004657 -0.013449 0.000219 0.000266 0.002878 0.014363 0.000743 0.344303 0.046578 -0.014808 0.339077 0.011398 -0.010746 0.006748 0.013740 0.004781 0.008920 -0.026719 0.019154 -0.381722 0.010561 0.017502 -0.371058 0.003037 0.018173 0.301695 -0.000113 -0.003946 0.005933 0.008408 -0.000459 -0.008643 0.015016 -0.009692 0.002031 -0.002538 -0.004747 -0.003398 -0.002658 0.000716 -0.007593 -0.010014 0.000582 0.013778 -0.017615 -0.001770 0.339949 0.001779 -0.000024 -0.355574 -0.016018 0.004184 -0.357337 0.004082 -0.036078 0.340578 0.003651 -0.002801 0.002435 -0.003300 -0.004658 0.007092 -0.011695 -0.005019 0.001772 -0.009280 -0.006510 0.002329 0.012460 0.004613 0.007589 0.011503 0.013026 -0.000379</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-109.38729184</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-109.38007039</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-109.38368112</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.0497</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6143253E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.68185675</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.121237833</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>
                  <atom elementType="Cu"
                        id="a1"
                        x3="7.00934"
                        xFract="0.91245388"
                        y3="6.54621"
                        yFract="0.90385755"
                        z3="2.0000"
                        zFract="0.09041085"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.72903"
                        xFract="0.74578714"
                        y3="1.11432"
                        yFract="0.15385796"
                        z3="3.28031"
                        zFract="0.14828781"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.71819"
                        xFract="0.74437603"
                        y3="1.12219"
                        yFract="0.1549446"
                        z3="5.85625"
                        zFract="0.26473428"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="4.4478"
                        xFract="0.57900064"
                        y3="6.53666"
                        yFract="0.90253895"
                        z3="4.55347"
                        zFract="0.20584156"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="4.41623"
                        xFract="0.57489096"
                        y3="6.61572"
                        yFract="0.91345503"
                        z3="7.0560"
                        zFract="0.31896949"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.72903"
                        xFract="0.74578714"
                        y3="4.73558"
                        yFract="0.65385769"
                        z3="3.28031"
                        zFract="0.14828781"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="5.72022"
                        xFract="0.74464029"
                        y3="4.77739"
                        yFract="0.65963054"
                        z3="5.91124"
                        zFract="0.26722013"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="4.44656"
                        xFract="0.57883922"
                        y3="2.93616"
                        yFract="0.40540563"
                        z3="4.56223"
                        zFract="0.20623755"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="4.44872"
                        xFract="0.57912041"
                        y3="2.92495"
                        yFract="0.40385783"
                        z3="2.0000"
                        zFract="0.09041085"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="4.44872"
                        xFract="0.57912041"
                        y3="6.54621"
                        yFract="0.90385755"
                        z3="2.0000"
                        zFract="0.09041085"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="1.86754"
                        xFract="0.2431105"
                        y3="2.90438"
                        yFract="0.40101766"
                        z3="7.02833"
                        zFract="0.31771866"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.07565"
                        xFract="0.92108591"
                        y3="2.87347"
                        yFract="0.39674981"
                        z3="7.12849"
                        zFract="0.32224643"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="3.16841"
                        xFract="0.41245367"
                        y3="1.11432"
                        yFract="0.15385796"
                        z3="3.28031"
                        zFract="0.14828781"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="0.60779"
                        xFract="0.07912019"
                        y3="1.11432"
                        yFract="0.15385796"
                        z3="3.28031"
                        zFract="0.14828781"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.8881"
                        xFract="0.24578693"
                        y3="6.54621"
                        yFract="0.90385755"
                        z3="2.0000"
                        zFract="0.09041085"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.88309"
                        xFract="0.24513475"
                        y3="6.55648"
                        yFract="0.90527556"
                        z3="4.54068"
                        zFract="0.20526338"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="0.58813"
                        xFract="0.07656092"
                        y3="1.1188"
                        yFract="0.15447653"
                        z3="5.86134"
                        zFract="0.26496438"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.15781"
                        xFract="0.41107379"
                        y3="1.1207"
                        yFract="0.15473887"
                        z3="5.8560"
                        zFract="0.26472298"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="6.99999"
                        xFract="0.91123673"
                        y3="6.53502"
                        yFract="0.90231251"
                        z3="4.55612"
                        zFract="0.20596135"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.02271"
                        xFract="0.91419435"
                        y3="6.60943"
                        yFract="0.91258655"
                        z3="7.06388"
                        zFract="0.31932571"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.88076"
                        xFract="0.24483143"
                        y3="6.55543"
                        yFract="0.90513059"
                        z3="7.03359"
                        zFract="0.31795644"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.00934"
                        xFract="0.91245388"
                        y3="2.92495"
                        yFract="0.40385783"
                        z3="2.0000"
                        zFract="0.09041085"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.16841"
                        xFract="0.41245367"
                        y3="4.73558"
                        yFract="0.65385769"
                        z3="3.28031"
                        zFract="0.14828781"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.60779"
                        xFract="0.07912019"
                        y3="4.73558"
                        yFract="0.65385769"
                        z3="3.28031"
                        zFract="0.14828781"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.8881"
                        xFract="0.24578693"
                        y3="2.92495"
                        yFract="0.40385783"
                        z3="2.0000"
                        zFract="0.09041085"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="1.88302"
                        xFract="0.24512563"
                        y3="2.92346"
                        yFract="0.4036521"
                        z3="4.55219"
                        zFract="0.20578369"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="0.61592"
                        xFract="0.08017853"
                        y3="4.74474"
                        yFract="0.65512244"
                        z3="5.86602"
                        zFract="0.26517594"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="3.14361"
                        xFract="0.40922528"
                        y3="4.74349"
                        yFract="0.65494985"
                        z3="5.86541"
                        zFract="0.26514836"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.00327"
                        xFract="0.91166371"
                        y3="2.93783"
                        yFract="0.40563621"
                        z3="4.56346"
                        zFract="0.20629316"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.33874"
                        xFract="0.56480355"
                        y3="2.86925"
                        yFract="0.39616714"
                        z3="7.1271"
                        zFract="0.3221836"/>
                  <atom elementType="O"
                        id="a31"
                        x3="5.70335"
                        xFract="0.7424442"
                        y3="4.00701"
                        yFract="0.55326154"
                        z3="7.7538"
                        zFract="0.35051384"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
               </bondArray>
               <formula concise="Cu30O">
                  <atomArray count="30 1" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1922.379400000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/30Cu.O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO3/rB:;s2;;s4;s1s4;s4s5s6;s2s3s6s7;s2s6s8;s1s4s6;;s3s7;s2s8s9;s13;s10;s4s15;s11s14;s3s8s11s13s17;s1s4s6s7;s5s7s19;s5s16;s2s6s9;s4s6s8s9s10s15s16;s15s16s23;s9s13s14s23s24;s8s11s13s14s17s18s23s24s25;s11s16s21s24s26;s4s5s7s8s11s16s21s23s26s27;s2s3s6s7s8s12s22;s3s7s8s11s18s28;s7s12s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
