<?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">2022-08-03T22:08:22.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <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>
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                        z3="8.13709986"
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                        y3="8.67999939"
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                        z3="11.64401393"
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                        z3="12.52074261"
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                        id="a19"
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                        z3="7.26037119"
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                        zFract="0.20008669"/>
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                        id="a25"
                        x3="11.90162315"
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                        y3="4.75915013"
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                        z3="4.63018548"
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                        yFract="0.42241915"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="O"
                        id="a79"
                        x3="9.5006031"
                        xFract="0.91795709"
                        y3="0.83830087"
                        yFract="0.08908581"
                        z3="16.02765668"
                        zFract="0.50236532"/>
                  <atom elementType="O"
                        id="a80"
                        x3="4.69856311"
                        xFract="0.41795709"
                        y3="0.83830087"
                        yFract="0.08908581"
                        z3="10.76728525"
                        zFract="0.33748606"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a75" order="S"/>
                  <bond atomRefs2="a1 a72" order="S"/>
                  <bond atomRefs2="a3 a67" order="S"/>
                  <bond atomRefs2="a3 a63" order="S"/>
                  <bond atomRefs2="a4 a68" order="S"/>
                  <bond atomRefs2="a5 a69" order="S"/>
                  <bond atomRefs2="a5 a64" order="S"/>
                  <bond atomRefs2="a6 a69" order="S"/>
                  <bond atomRefs2="a6 a65" order="S"/>
                  <bond atomRefs2="a7 a69" order="S"/>
                  <bond atomRefs2="a8 a65" order="S"/>
                  <bond atomRefs2="a11 a65" order="S"/>
                  <bond atomRefs2="a12 a68" order="S"/>
                  <bond atomRefs2="a14 a71" order="S"/>
                  <bond atomRefs2="a15 a71" order="S"/>
                  <bond atomRefs2="a16 a62" order="S"/>
                  <bond atomRefs2="a17 a65" order="S"/>
                  <bond atomRefs2="a18 a62" order="S"/>
                  <bond atomRefs2="a19 a68" order="S"/>
                  <bond atomRefs2="a20 a68" order="S"/>
                  <bond atomRefs2="a20 a76" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a22 a74" order="S"/>
                  <bond atomRefs2="a22 a67" order="S"/>
                  <bond atomRefs2="a23 a78" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a25 a74" order="S"/>
                  <bond atomRefs2="a26 a61" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a32 a70" order="S"/>
                  <bond atomRefs2="a33 a76" order="S"/>
                  <bond atomRefs2="a33 a71" order="S"/>
                  <bond atomRefs2="a34 a77" order="S"/>
                  <bond atomRefs2="a35 a77" order="S"/>
                  <bond atomRefs2="a36 a75" order="S"/>
                  <bond atomRefs2="a36 a70" order="S"/>
                  <bond atomRefs2="a37 a75" order="S"/>
                  <bond atomRefs2="a39 a64" order="S"/>
                  <bond atomRefs2="a42 a73" order="S"/>
                  <bond atomRefs2="a44 a74" order="S"/>
                  <bond atomRefs2="a46 a75" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a47 a79" order="S"/>
                  <bond atomRefs2="a49 a77" order="S"/>
                  <bond atomRefs2="a49 a76" order="S"/>
                  <bond atomRefs2="a52 a78" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a54 a64" order="S"/>
                  <bond atomRefs2="a55 a80" order="S"/>
                  <bond atomRefs2="a56 a80" order="S"/>
                  <bond atomRefs2="a57 a80" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a58 a77" order="S"/>
                  <bond atomRefs2="a58 a78" order="S"/>
                  <bond atomRefs2="a59 a78" order="S"/>
                  <bond atomRefs2="a59 a70" order="S"/>
                  <bond atomRefs2="a60 a79" order="S"/>
                  <bond atomRefs2="a60 a71" order="S"/>
               </bondArray>
               <formula concise="Cu60O20">
                  <atomArray count="60 20" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4132.747999999998</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.20O">
                  <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;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80/rA:80CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO4O4O1O4O4O4O3O4O1OO3O4O3O4O4OO3/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s24s26s27s28;s16s18;s3s46;s5s27s39s54;s6s8s11s17;s30;s3s21s22s31;s4s12s19s20;s5s6s7s53;s32s36s59;s14s15s33s60;s1;s42s57;s22s25s44;s1s36s37s46;s20s33s49;s34s35s49s58;s23s52s58s59;s47s60;s55s56s57;/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">780.0000</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 20</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="10">1 2 3 4 5 6 7 8 9 10</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="4720">-22.2932 -22.1914 -22.0669 -22.0425 -22.0197 -22.0003 -21.7701 -21.5814 -21.4842 -21.4383 -21.3463 -21.2847 -21.2498 -21.0930 -20.8157 -20.6357 -20.5881 -19.9694 -19.2385 -19.2087 -9.4633 -9.4371 -9.3735 -9.2678 -9.1710 -9.1105 -9.0832 -9.0197 -8.9961 -8.9730 -8.9241 -8.8752 -8.8470 -8.8436 -8.8213 -8.8019 -8.7821 -8.7404 -8.7141 -8.6804 -8.6681 -8.5099 -8.4760 -8.4431 -8.3405 -8.3067 -8.2862 -8.1687 -8.1266 -8.1078 -8.0392 -8.0067 -8.0023 -7.9323 -7.8730 -7.7786 -7.7306 -7.7140 -7.6907 -7.6435 -7.6013 -7.5920 -7.5029 -7.4814 -7.4619 -7.4414 -7.3976 -7.2698 -7.2497 -7.2078 -7.0413 -6.9811 -6.8305 -6.7656 -6.5692 -6.5628 -6.4928 -6.3985 -6.3552 -6.3387 -6.2817 -6.1634 -6.1512 -6.0906 -6.0455 -6.0247 -5.9540 -5.9341 -5.9057 -5.8497 -5.8207 -5.8017 -5.7836 -5.7731 -5.7404 -5.7345 -5.7142 -5.6879 -5.6739 -5.6719 -5.6570 -5.6371 -5.6154 -5.5892 -5.5681 -5.5560 -5.5473 -5.5283 -5.4895 -5.4837 -5.4702 -5.4672 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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">-325.84292964</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-325.82060021</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-325.83176492</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.6612</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1949537E+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="2.29754"
                        xFract="0.16795684"
                        y3="0.8383"
                        yFract="0.08908572"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="7.94312"
                        xFract="0.14548425"
                        y3="8.01703"
                        yFract="0.85196573"
                        z3="8.11318"
                        zFract="0.2542967"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.13918"
                        xFract="0.16795759"
                        y3="5.54332"
                        yFract="0.58908582"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.64314"
                        xFract="0.45661546"
                        y3="7.66417"
                        yFract="0.81446747"
                        z3="9.10591"
                        zFract="0.28541249"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.92854"
                        xFract="0.47781601"
                        y3="5.31485"
                        yFract="0.56480642"
                        z3="8.91084"
                        zFract="0.27929828"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.82495"
                        xFract="0.47700271"
                        y3="6.42229"
                        yFract="0.68249351"
                        z3="11.45928"
                        zFract="0.3591757"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.91114"
                        xFract="0.13608644"
                        y3="6.86366"
                        yFract="0.72939768"
                        z3="10.83793"
                        zFract="0.33970032"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.85287"
                        xFract="0.49546764"
                        y3="8.68878"
                        yFract="0.92335226"
                        z3="11.48207"
                        zFract="0.35989003"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="8.87754"
                        xFract="0.16854355"
                        y3="8.89022"
                        yFract="0.94475919"
                        z3="10.48038"
                        zFract="0.3284934"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.24545"
                        xFract="0.18575847"
                        y3="5.46409"
                        yFract="0.58066608"
                        z3="12.9471"
                        zFract="0.40580942"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="13.33293"
                        xFract="0.90318509"
                        y3="5.70568"
                        yFract="0.60633973"
                        z3="12.2411"
                        zFract="0.3836808"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="14.11001"
                        xFract="0.8667036"
                        y3="7.08652"
                        yFract="0.7530809"
                        z3="10.00467"
                        zFract="0.31358291"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.05751"
                        xFract="0.17424916"
                        y3="7.81878"
                        yFract="0.8308978"
                        z3="12.84138"
                        zFract="0.40249577"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="12.00386"
                        xFract="0.81288308"
                        y3="5.14009"
                        yFract="0.54623477"
                        z3="14.28371"
                        zFract="0.44770366"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.71834"
                        xFract="0.46268396"
                        y3="5.2354"
                        yFract="0.55636331"
                        z3="13.59505"
                        zFract="0.42611854"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="13.4491"
                        xFract="0.80598409"
                        y3="6.99129"
                        yFract="0.74296086"
                        z3="14.34796"
                        zFract="0.44971749"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.9925"
                        xFract="0.4950669"
                        y3="7.63976"
                        yFract="0.81187344"
                        z3="13.76194"
                        zFract="0.43134948"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="15.14044"
                        xFract="0.88333723"
                        y3="8.15288"
                        yFract="0.86640244"
                        z3="12.35872"
                        zFract="0.38736744"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="12.86203"
                        xFract="0.83462406"
                        y3="5.9354"
                        yFract="0.63075196"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.97059"
                        xFract="0.83147792"
                        y3="4.88062"
                        yFract="0.51866102"
                        z3="10.00985"
                        zFract="0.31374527"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.09958"
                        xFract="0.16795717"
                        y3="6.71957"
                        yFract="0.71408531"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="9.0204"
                        xFract="0.50129009"
                        y3="5.15124"
                        yFract="0.54741967"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.03539"
                        xFract="0.1278229"
                        y3="5.88829"
                        yFract="0.6257456"
                        z3="7.76735"
                        zFract="0.24345713"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.90162"
                        xFract="0.50129004"
                        y3="8.6800"
                        yFract="0.92241921"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="11.90162"
                        xFract="0.83462344"
                        y3="4.75915"
                        yFract="0.50575247"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="9.0204"
                        xFract="0.16795755"
                        y3="9.07208"
                        yFract="0.96408536"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.98081"
                        xFract="0.50129071"
                        y3="6.32749"
                        yFract="0.67241917"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.94122"
                        xFract="0.50129132"
                        y3="7.50374"
                        yFract="0.79741866"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="14.78285"
                        xFract="0.83462444"
                        y3="8.28791"
                        yFract="0.88075201"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="13.82244"
                        xFract="0.83462382"
                        y3="7.11166"
                        yFract="0.75575252"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.05999"
                        xFract="0.16795693"
                        y3="7.89583"
                        yFract="0.83908586"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="1.9990"
                        xFract="0.16018936"
                        y3="0.56403"
                        yFract="0.05993918"
                        z3="8.19795"
                        zFract="0.25695371"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="10.90891"
                        xFract="0.83773446"
                        y3="3.50674"
                        yFract="0.37265949"
                        z3="12.52603"
                        zFract="0.39261155"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.0204"
                        xFract="0.83462349"
                        y3="1.23039"
                        yFract="0.13075292"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.22534"
                        xFract="0.87030151"
                        y3="-0.16302"
                        yFract="-0.01732405"
                        z3="10.15045"
                        zFract="0.31815219"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="3.25795"
                        xFract="0.1679566"
                        y3="2.01456"
                        yFract="0.21408627"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.17877"
                        xFract="0.50129038"
                        y3="0.44622"
                        yFract="0.04741957"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.9756"
                        xFract="0.45817885"
                        y3="0.70449"
                        yFract="0.0748658"
                        z3="13.56628"
                        zFract="0.42521678"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.05999"
                        xFract="0.50129033"
                        y3="3.97498"
                        yFract="0.42241912"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.05999"
                        xFract="0.83462373"
                        y3="0.05413"
                        yFract="0.00575237"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.17877"
                        xFract="0.16795698"
                        y3="4.36707"
                        yFract="0.46408632"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.13918"
                        xFract="0.50129099"
                        y3="1.62247"
                        yFract="0.17241907"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.09958"
                        xFract="0.50128972"
                        y3="2.79873"
                        yFract="0.29741962"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="9.98081"
                        xFract="0.83462411"
                        y3="2.40664"
                        yFract="0.25575242"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.34975"
                        xFract="0.53998239"
                        y3="2.6500"
                        yFract="0.28161416"
                        z3="13.66499"
                        zFract="0.42831071"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.21836"
                        xFract="0.16795722"
                        y3="3.19081"
                        yFract="0.33908577"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="7.9652"
                        xFract="0.81032087"
                        y3="0.2239"
                        yFract="0.02379374"
                        z3="14.58164"
                        zFract="0.45704187"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="4.61827"
                        xFract="0.20287548"
                        y3="3.26987"
                        yFract="0.34748743"
                        z3="12.94664"
                        zFract="0.405795"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="9.85963"
                        xFract="0.8372728"
                        y3="2.22707"
                        yFract="0.2366696"
                        z3="10.11886"
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                        yFract="0.06825902"
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                        yFract="0.38075297"
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                        zFract="0.3431685"/>
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                        zFract="0.28579363"/>
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                        yFract="0.26082253"
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                        zFract="0.45947508"/>
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                        z3="5.50691"
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                  <bond atomRefs2="a14 a71" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a15 a71" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a62" order="S"/>
                  <bond atomRefs2="a17 a65" order="S"/>
                  <bond atomRefs2="a18 a62" order="S"/>
                  <bond atomRefs2="a19 a68" order="S"/>
                  <bond atomRefs2="a20 a76" order="S"/>
                  <bond atomRefs2="a20 a68" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a22 a74" order="S"/>
                  <bond atomRefs2="a22 a67" order="S"/>
                  <bond atomRefs2="a23 a78" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a25 a74" order="S"/>
                  <bond atomRefs2="a26 a61" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a32 a70" order="S"/>
                  <bond atomRefs2="a33 a60" order="S"/>
                  <bond atomRefs2="a33 a71" order="S"/>
                  <bond atomRefs2="a33 a76" order="S"/>
                  <bond atomRefs2="a34 a77" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a35 a77" order="S"/>
                  <bond atomRefs2="a36 a70" order="S"/>
                  <bond atomRefs2="a36 a75" order="S"/>
                  <bond atomRefs2="a37 a75" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a51" order="S"/>
                  <bond atomRefs2="a39 a64" order="S"/>
                  <bond atomRefs2="a42 a73" order="S"/>
                  <bond atomRefs2="a44 a74" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a45 a53" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a46 a75" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a47 a79" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a49 a77" order="S"/>
                  <bond atomRefs2="a49 a76" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a78" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a54 a64" order="S"/>
                  <bond atomRefs2="a55 a80" order="S"/>
                  <bond atomRefs2="a56 a80" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a57 a80" order="S"/>
                  <bond atomRefs2="a58 a77" order="S"/>
                  <bond atomRefs2="a58 a78" order="S"/>
                  <bond atomRefs2="a59 a70" order="S"/>
                  <bond atomRefs2="a59 a78" order="S"/>
                  <bond atomRefs2="a60 a71" order="S"/>
                  <bond atomRefs2="a60 a79" order="S"/>
               </bondArray>
               <formula concise="Cu60O20">
                  <atomArray count="60 20" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4132.747999999998</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.20O">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
