<?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">2022-08-03T22:27:33.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.60407997</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.148307014121546</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</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">50.77</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.30538059"
                        xFract="0.16771133"
                        y3="0.85079053"
                        yFract="0.09041308"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.06782857"
                        xFract="0.16771133"
                        y3="7.90831914"
                        yFract="0.84041308"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.14701257"
                        xFract="0.16771133"
                        y3="5.55580961"
                        yFract="0.59041308"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.9490525"
                        xFract="0.50104466"
                        y3="7.51623419"
                        yFract="0.79874641"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.02823651"
                        xFract="0.50104466"
                        y3="5.16372465"
                        yFract="0.54874641"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.9886445"
                        xFract="0.50104466"
                        y3="6.33997942"
                        yFract="0.67374641"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.10742057"
                        xFract="0.16771133"
                        y3="6.73206438"
                        yFract="0.71541308"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.9094605"
                        xFract="0.50104466"
                        y3="8.69248896"
                        yFract="0.92374641"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.02823656"
                        xFract="0.16771133"
                        y3="9.08457391"
                        yFract="0.96541308"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.14701257"
                        xFract="0.16771133"
                        y3="5.55580961"
                        yFract="0.59041308"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.86986844"
                        xFract="0.83437799"
                        y3="5.94789447"
                        yFract="0.63207974"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.83027643"
                        xFract="0.83437799"
                        y3="7.12414924"
                        yFract="0.75707974"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.06782857"
                        xFract="0.16771133"
                        y3="7.90831914"
                        yFract="0.84041308"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.90946044"
                        xFract="0.83437799"
                        y3="4.7716397"
                        yFract="0.50707974"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.02823651"
                        xFract="0.50104466"
                        y3="5.16372465"
                        yFract="0.54874641"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="13.83027643"
                        xFract="0.83437799"
                        y3="7.12414924"
                        yFract="0.75707974"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.9490525"
                        xFract="0.50104466"
                        y3="7.51623419"
                        yFract="0.79874641"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="14.79068443"
                        xFract="0.83437799"
                        y3="8.300404"
                        yFract="0.88207974"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="12.86986844"
                        xFract="0.83437799"
                        y3="5.94789447"
                        yFract="0.63207974"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.90946044"
                        xFract="0.83437799"
                        y3="4.7716397"
                        yFract="0.50707974"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.10742057"
                        xFract="0.16771133"
                        y3="6.73206438"
                        yFract="0.71541308"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="9.02823651"
                        xFract="0.50104466"
                        y3="5.16372465"
                        yFract="0.54874641"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.14701257"
                        xFract="0.16771133"
                        y3="5.55580961"
                        yFract="0.59041308"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.9094605"
                        xFract="0.50104466"
                        y3="8.69248896"
                        yFract="0.92374641"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="11.90946044"
                        xFract="0.83437799"
                        y3="4.7716397"
                        yFract="0.50707974"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="9.02823656"
                        xFract="0.16771133"
                        y3="9.08457391"
                        yFract="0.96541308"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.9886445"
                        xFract="0.50104466"
                        y3="6.33997942"
                        yFract="0.67374641"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.9490525"
                        xFract="0.50104466"
                        y3="7.51623419"
                        yFract="0.79874641"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="14.79068443"
                        xFract="0.83437799"
                        y3="8.300404"
                        yFract="0.88207974"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="13.83027643"
                        xFract="0.83437799"
                        y3="7.12414924"
                        yFract="0.75707974"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.06782857"
                        xFract="0.16771133"
                        y3="7.90831914"
                        yFract="0.84041308"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.30538059"
                        xFract="0.16771133"
                        y3="0.85079053"
                        yFract="0.09041308"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="10.94905244"
                        xFract="0.83437799"
                        y3="3.59538493"
                        yFract="0.38207974"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.02823645"
                        xFract="0.83437799"
                        y3="1.24287539"
                        yFract="0.13207974"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.06782845"
                        xFract="0.83437799"
                        y3="0.06662062"
                        yFract="0.00707974"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="3.26578858"
                        xFract="0.16771133"
                        y3="2.0270453"
                        yFract="0.21541308"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.18660452"
                        xFract="0.50104466"
                        y3="0.45870558"
                        yFract="0.04874641"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.18660452"
                        xFract="0.50104466"
                        y3="0.45870558"
                        yFract="0.04874641"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.06782851"
                        xFract="0.50104466"
                        y3="3.98746988"
                        yFract="0.42374641"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.06782845"
                        xFract="0.83437799"
                        y3="0.06662062"
                        yFract="0.00707974"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.18660458"
                        xFract="0.16771133"
                        y3="4.37955484"
                        yFract="0.46541308"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.14701252"
                        xFract="0.50104466"
                        y3="1.63496035"
                        yFract="0.17374641"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.10742051"
                        xFract="0.50104466"
                        y3="2.81121512"
                        yFract="0.29874641"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="9.98864445"
                        xFract="0.83437799"
                        y3="2.41913016"
                        yFract="0.25707974"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.10742051"
                        xFract="0.50104466"
                        y3="2.81121512"
                        yFract="0.29874641"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.22619658"
                        xFract="0.16771133"
                        y3="3.20330007"
                        yFract="0.34041308"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.06782845"
                        xFract="0.83437799"
                        y3="0.06662062"
                        yFract="0.00707974"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="4.22619658"
                        xFract="0.16771133"
                        y3="3.20330007"
                        yFract="0.34041308"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="9.98864445"
                        xFract="0.83437799"
                        y3="2.41913016"
                        yFract="0.25707974"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="9.02823645"
                        xFract="0.83437799"
                        y3="1.24287539"
                        yFract="0.13207974"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.30538059"
                        xFract="0.16771133"
                        y3="0.85079053"
                        yFract="0.09041308"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="5.18660458"
                        xFract="0.16771133"
                        y3="4.37955484"
                        yFract="0.46541308"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="8.06782851"
                        xFract="0.50104466"
                        y3="3.98746988"
                        yFract="0.42374641"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="10.94905244"
                        xFract="0.83437799"
                        y3="3.59538493"
                        yFract="0.38207974"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="3.26578858"
                        xFract="0.16771133"
                        y3="2.0270453"
                        yFract="0.21541308"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="6.14701252"
                        xFract="0.50104466"
                        y3="1.63496035"
                        yFract="0.17374641"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.18660452"
                        xFract="0.50104466"
                        y3="0.45870558"
                        yFract="0.04874641"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="7.10742051"
                        xFract="0.50104466"
                        y3="2.81121512"
                        yFract="0.29874641"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="4.22619658"
                        xFract="0.16771133"
                        y3="3.20330007"
                        yFract="0.34041308"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="9.98864445"
                        xFract="0.83437799"
                        y3="2.41913016"
                        yFract="0.25707974"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="O"
                        id="a61"
                        x3="8.54803251"
                        xFract="0.75104466"
                        y3="1.63496035"
                        yFract="0.17374641"
                        z3="8.13709986"
                        zFract="0.25504644"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a34 a61" order="S"/>
                  <bond atomRefs2="a35 a61" order="S"/>
                  <bond atomRefs2="a49 a61" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
               </bondArray>
               <formula concise="Cu60O">
                  <atomArray count="60 1" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3828.7593999999963</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.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;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61/rA:61CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s34s35s49s58;/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">666.0000</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">60 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 4 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>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="7">1 2 3 4 5 6 7</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-197.76471492</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-197.75503875</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-197.75987683</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.4068</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3286378E+00</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.60407997</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.148307014121546</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</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">50.77</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.30538"
                        xFract="0.16771131"
                        y3="0.85079"
                        yFract="0.09041302"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.12372"
                        xFract="0.17745343"
                        y3="7.86218"
                        yFract="0.8355099"
                        z3="6.64157"
                        zFract="0.20817107"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.14701"
                        xFract="0.16771103"
                        y3="5.55581"
                        yFract="0.59041312"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="11.03621"
                        xFract="0.51616978"
                        y3="7.44507"
                        yFract="0.79118383"
                        z3="7.41815"
                        zFract="0.23251192"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.0419"
                        xFract="0.49706329"
                        y3="5.22729"
                        yFract="0.55550147"
                        z3="7.31635"
                        zFract="0.22932114"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.65558"
                        xFract="0.45772755"
                        y3="6.44158"
                        yFract="0.68454345"
                        z3="9.27061"
                        zFract="0.29057479"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.71338"
                        xFract="0.12082737"
                        y3="6.80094"
                        yFract="0.72273246"
                        z3="8.41143"
                        zFract="0.26364495"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.7433"
                        xFract="0.45772792"
                        y3="8.9985"
                        yFract="0.95626605"
                        z3="9.27061"
                        zFract="0.29057479"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.24664"
                        xFract="0.20561234"
                        y3="8.90625"
                        yFract="0.94646269"
                        z3="8.67013"
                        zFract="0.27175355"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.17404"
                        xFract="0.17790991"
                        y3="5.46895"
                        yFract="0.58118255"
                        z3="10.61851"
                        zFract="0.3328229"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="13.31825"
                        xFract="0.91218915"
                        y3="5.58179"
                        yFract="0.593174"
                        z3="10.10958"
                        zFract="0.31687117"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.4690"
                        xFract="0.77449622"
                        y3="7.38604"
                        yFract="0.78491074"
                        z3="8.30385"
                        zFract="0.260273"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="7.77208"
                        xFract="0.16622208"
                        y3="7.56362"
                        yFract="0.80378208"
                        z3="10.45067"
                        zFract="0.32756218"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.08073"
                        xFract="0.66188529"
                        y3="5.78561"
                        yFract="0.61483385"
                        z3="11.06924"
                        zFract="0.34695042"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.66674"
                        xFract="0.44421035"
                        y3="5.3895"
                        yFract="0.57273944"
                        z3="11.26001"
                        zFract="0.35292985"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="12.67105"
                        xFract="0.66188582"
                        y3="7.73334"
                        yFract="0.82181813"
                        z3="11.06924"
                        zFract="0.34695042"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.17655"
                        xFract="0.3669866"
                        y3="8.14698"
                        yFract="0.86577545"
                        z3="10.96403"
                        zFract="0.34365276"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="14.9129"
                        xFract="0.89536791"
                        y3="7.73269"
                        yFract="0.82174906"
                        z3="10.24044"
                        zFract="0.3209728"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="12.86987"
                        xFract="0.83437853"
                        y3="5.94789"
                        yFract="0.63207927"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.58061"
                        xFract="0.77449656"
                        y3="5.07324"
                        yFract="0.53913065"
                        z3="8.30385"
                        zFract="0.260273"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.10742"
                        xFract="0.16771164"
                        y3="6.73206"
                        yFract="0.71541261"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="9.02824"
                        xFract="0.50104542"
                        y3="5.16372"
                        yFract="0.54874592"
                        z3="2.87673"
                        zFract="0.09016723"/>
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                        id="a23"
                        x3="6.34221"
                        xFract="0.20328157"
                        y3="5.37648"
                        yFract="0.57135581"
                        z3="6.53764"
                        zFract="0.20491352"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.90946"
                        xFract="0.50104452"
                        y3="8.69249"
                        yFract="0.92374652"
                        z3="5.50691"
                        zFract="0.17260668"/>
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                        id="a25"
                        x3="11.90946"
                        xFract="0.83437792"
                        y3="4.77164"
                        yFract="0.50707977"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="9.02824"
                        xFract="0.16771202"
                        y3="9.08457"
                        yFract="0.96541266"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.98864"
                        xFract="0.50104414"
                        y3="6.33998"
                        yFract="0.67374647"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.94905"
                        xFract="0.50104476"
                        y3="7.51623"
                        yFract="0.79874596"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="14.79068"
                        xFract="0.83437787"
                        y3="8.3004"
                        yFract="0.88207931"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="13.83028"
                        xFract="0.8343783"
                        y3="7.12415"
                        yFract="0.75707982"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.06783"
                        xFract="0.16771141"
                        y3="7.90832"
                        yFract="0.84041317"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.36177"
                        xFract="0.17745439"
                        y3="0.80525"
                        yFract="0.08557351"
                        z3="6.64157"
                        zFract="0.20817107"/>
                  <atom elementType="Cu"
                        id="a33"
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                        xFract="0.8953681"
                        y3="3.58918"
                        yFract="0.38142035"
                        z3="10.24044"
                        zFract="0.3209728"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.02824"
                        xFract="0.83437797"
                        y3="1.24288"
                        yFract="0.13208023"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.1368"
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                        y3="-0.17091"
                        yFract="-0.01816252"
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                        zFract="0.2649968"/>
                  <atom elementType="Cu"
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                        x3="3.26579"
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                  <atom elementType="Cu"
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                        yFract="0.04874688"
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                  <atom elementType="Cu"
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                        yFract="0.0815884"
                        z3="11.26001"
                        zFract="0.35292985"/>
                  <atom elementType="Cu"
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                        yFract="0.42374642"
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                  <atom elementType="Cu"
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                        y3="0.06662"
                        yFract="0.00707967"
                        z3="3.75346"
                        zFract="0.11764715"/>
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                        z3="4.63019"
                        zFract="0.14512707"/>
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                        x3="6.14701"
                        xFract="0.50104443"
                        y3="1.63496"
                        yFract="0.17374637"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
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                        x3="7.10742"
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                        yFract="0.29874693"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="9.98864"
                        xFract="0.83437754"
                        y3="2.41913"
                        yFract="0.25707972"
                        z3="3.75346"
                        zFract="0.11764715"/>
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                        id="a45"
                        x3="6.78285"
                        xFract="0.4447192"
                        y3="3.07623"
                        yFract="0.32690941"
                        z3="10.94365"
                        zFract="0.34301398"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.2262"
                        xFract="0.16771169"
                        y3="3.2033"
                        yFract="0.34041307"
                        z3="2.0000"
                        zFract="0.06268731"/>
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                        x3="7.34403"
                        xFract="0.70394045"
                        y3="0.71443"
                        yFract="0.07592212"
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                        zFract="0.33202489"/>
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                        xFract="0.17790926"
                        y3="3.19419"
                        yFract="0.33944496"
                        z3="10.61851"
                        zFract="0.3328229"/>
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                        x3="10.23517"
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                        y3="2.39906"
                        yFract="0.25494689"
                        z3="8.45456"
                        zFract="0.2649968"/>
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                        xFract="0.97111099"
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                        yFract="0.06371281"
                        z3="10.4214"
                        zFract="0.32664475"/>
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                        id="a51"
                        x3="2.58396"
                        xFract="0.16622179"
                        y3="1.2095"
                        yFract="0.12853295"
                        z3="10.45067"
                        zFract="0.32756218"/>
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                        id="a52"
                        x3="5.12316"
                        xFract="0.15670108"
                        y3="4.43136"
                        yFract="0.47091839"
                        z3="8.48119"
                        zFract="0.26583148"/>
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                        id="a53"
                        x3="7.81315"
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                        y3="4.45254"
                        yFract="0.47316918"
                        z3="9.17599"
                        zFract="0.28760905"/>
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                        id="a54"
                        x3="10.94905"
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                        y3="3.59538"
                        yFract="0.38207922"
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                        zFract="0.2000866"/>
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                        id="a55"
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                        y3="1.79148"
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                        yFract="0.04597218"
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                        zFract="0.22932114"/>
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                        id="a58"
                        x3="6.88432"
                        xFract="0.46232804"
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                        yFract="0.31810498"
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                        id="a59"
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                        zFract="0.33202489"/>
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                        y3="1.79101"
                        yFract="0.19032973"
                        z3="8.05488"
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                  <bond atomRefs2="a11 a16" order="S"/>
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                  <bond atomRefs2="a14 a17" order="S"/>
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                  <bond atomRefs2="a23 a41" order="S"/>
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                  <bond atomRefs2="a34 a61" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a61" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a51" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a39 a58" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a45 a53" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a47 a56" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a55" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a49 a60" order="S"/>
                  <bond atomRefs2="a49 a61" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
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                  <bond atomRefs2="a52 a59" order="S"/>
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                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
               </bondArray>
               <formula concise="Cu60O">
                  <atomArray count="60 1" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3828.7593999999963</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.O">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
