<?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">
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               <parameter dictRef="cc:rundate">
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               </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>
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                        id="a78"
                        x3="6.57418751"
                        xFract="0.41439964"
                        y3="3.17730691"
                        yFract="0.3376508"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="O"
                        id="a79"
                        x3="4.65337152"
                        xFract="0.41439964"
                        y3="0.82479737"
                        yFract="0.0876508"
                        z3="9.8905569"
                        zFract="0.31000619"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a74" order="S"/>
                  <bond atomRefs2="a2 a67" order="S"/>
                  <bond atomRefs2="a3 a64" order="S"/>
                  <bond atomRefs2="a4 a67" order="S"/>
                  <bond atomRefs2="a4 a66" order="S"/>
                  <bond atomRefs2="a9 a67" order="S"/>
                  <bond atomRefs2="a10 a62" order="S"/>
                  <bond atomRefs2="a12 a65" order="S"/>
                  <bond atomRefs2="a12 a66" order="S"/>
                  <bond atomRefs2="a13 a62" order="S"/>
                  <bond atomRefs2="a15 a62" order="S"/>
                  <bond atomRefs2="a18 a65" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a20 a66" order="S"/>
                  <bond atomRefs2="a21 a64" order="S"/>
                  <bond atomRefs2="a22 a73" order="S"/>
                  <bond atomRefs2="a22 a64" order="S"/>
                  <bond atomRefs2="a23 a77" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a25 a73" order="S"/>
                  <bond atomRefs2="a26 a61" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a31 a64" order="S"/>
                  <bond atomRefs2="a32 a69" order="S"/>
                  <bond atomRefs2="a34 a75" order="S"/>
                  <bond atomRefs2="a34 a76" order="S"/>
                  <bond atomRefs2="a35 a76" order="S"/>
                  <bond atomRefs2="a36 a69" order="S"/>
                  <bond atomRefs2="a36 a74" order="S"/>
                  <bond atomRefs2="a37 a74" order="S"/>
                  <bond atomRefs2="a38 a70" order="S"/>
                  <bond atomRefs2="a39 a78" order="S"/>
                  <bond atomRefs2="a40 a75" order="S"/>
                  <bond atomRefs2="a41 a78" order="S"/>
                  <bond atomRefs2="a42 a71" order="S"/>
                  <bond atomRefs2="a42 a78" order="S"/>
                  <bond atomRefs2="a43 a78" order="S"/>
                  <bond atomRefs2="a44 a73" order="S"/>
                  <bond atomRefs2="a44 a75" order="S"/>
                  <bond atomRefs2="a45 a72" order="S"/>
                  <bond atomRefs2="a46 a74" order="S"/>
                  <bond atomRefs2="a48 a70" order="S"/>
                  <bond atomRefs2="a49 a76" order="S"/>
                  <bond atomRefs2="a50 a72" order="S"/>
                  <bond atomRefs2="a51 a68" order="S"/>
                  <bond atomRefs2="a51 a70" order="S"/>
                  <bond atomRefs2="a52 a77" order="S"/>
                  <bond atomRefs2="a53 a72" order="S"/>
                  <bond atomRefs2="a55 a79" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a56 a79" order="S"/>
                  <bond atomRefs2="a57 a79" order="S"/>
                  <bond atomRefs2="a57 a71" order="S"/>
                  <bond atomRefs2="a58 a76" order="S"/>
                  <bond atomRefs2="a58 a77" order="S"/>
                  <bond atomRefs2="a59 a77" order="S"/>
                  <bond atomRefs2="a59 a69" order="S"/>
               </bondArray>
               <formula concise="Cu60O19">
                  <atomArray count="60 19" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4116.748599999998</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.19O">
                  <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/rA:79CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O3O1O4OO4O3O1O3O3OO4O3O4O3O4O4O4O3/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s24s26s27s28;s10s13s15;s30;s3s21s22s31;s12s18;s4s12s19s20;s2s4s9;s51;s32s36s59;s38s48s51;s42s57;s45s50s53s56;s22s25s44;s1s36s37s46;s34s40s44;s34s35s49s58;s23s52s58s59;s39s41s42s43;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">774.0000</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 19</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="4640">-21.7281 -21.6532 -21.6222 -21.6107 -21.5460 -21.4410 -21.2647 -21.1191 -21.0710 -21.0452 -20.9755 -20.9392 -20.8477 -20.7063 -20.6328 -20.2244 -20.1950 -20.0848 -20.0417 -8.8735 -8.8577 -8.8270 -8.7284 -8.7113 -8.6472 -8.6282 -8.5966 -8.5701 -8.5196 -8.4838 -8.4664 -8.4423 -8.4096 -8.3666 -8.3273 -8.3117 -8.2838 -8.2109 -8.2042 -8.1795 -8.1419 -8.0724 -8.0360 -7.9846 -7.9528 -7.8762 -7.8522 -7.7921 -7.7579 -7.7121 -7.6682 -7.6118 -7.5827 -7.4805 -7.4671 -7.4355 -7.3953 -7.3691 -7.3030 -7.2316 -7.1797 -7.1442 -7.1125 -7.0946 -7.0611 -7.0336 -6.9544 -6.8923 -6.8182 -6.7652 -6.7268 -6.6544 -6.6426 -6.5731 -6.5190 -6.4226 -6.2500 -6.1836 -6.1645 -6.0749 -6.0366 -5.9726 -5.9066 -5.7817 -5.7204 -5.6801 -5.6366 -5.6101 -5.5900 -5.5389 -5.5227 -5.5047 -5.4761 -5.4527 -5.4036 -5.3696 -5.3624 -5.3359 -5.2975 -5.2699 -5.2522 -5.2370 -5.2182 -5.1859 -5.1703 -5.1411 -5.1338 -5.1143 -5.0919 -5.0789 -5.0562 -5.0387 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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">-321.36575740</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-321.35824711</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-321.36200225</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.0216</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1745434E+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="2.25235"
                        xFract="0.16439926"
                        y3="0.8248"
                        yFract="0.08765108"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="7.7998"
                        xFract="0.1693685"
                        y3="7.56056"
                        yFract="0.80345689"
                        z3="6.98332"
                        zFract="0.21888276"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.09398"
                        xFract="0.16439897"
                        y3="5.52982"
                        yFract="0.58765118"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.70502"
                        xFract="0.49333431"
                        y3="7.30805"
                        yFract="0.77662278"
                        z3="8.28574"
                        zFract="0.25970536"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.02905"
                        xFract="0.50632846"
                        y3="5.10257"
                        yFract="0.54224754"
                        z3="7.90213"
                        zFract="0.24768163"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.80535"
                        xFract="0.49751995"
                        y3="6.15695"
                        yFract="0.65429597"
                        z3="10.25883"
                        zFract="0.32154921"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.46877"
                        xFract="0.22828029"
                        y3="6.46218"
                        yFract="0.6867326"
                        z3="9.73394"
                        zFract="0.30509724"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.02377"
                        xFract="0.52730929"
                        y3="8.52355"
                        yFract="0.90579335"
                        z3="10.68734"
                        zFract="0.33498028"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="8.99123"
                        xFract="0.18576952"
                        y3="8.82684"
                        yFract="0.93802383"
                        z3="9.92264"
                        zFract="0.31101179"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="5.73711"
                        xFract="0.13496872"
                        y3="5.43892"
                        yFract="0.57799128"
                        z3="12.13947"
                        zFract="0.38049534"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.94692"
                        xFract="0.86121852"
                        y3="5.72655"
                        yFract="0.60855758"
                        z3="11.38897"
                        zFract="0.35697193"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.82374"
                        xFract="0.84466435"
                        y3="6.99515"
                        yFract="0.74337106"
                        z3="9.1929"
                        zFract="0.28813907"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.06851"
                        xFract="0.19346627"
                        y3="7.60621"
                        yFract="0.80830809"
                        z3="12.22732"
                        zFract="0.38324888"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.61206"
                        xFract="0.80427142"
                        y3="4.76153"
                        yFract="0.50600539"
                        z3="13.07511"
                        zFract="0.40982172"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.10489"
                        xFract="0.50542769"
                        y3="5.20605"
                        yFract="0.5532443"
                        z3="12.59761"
                        zFract="0.39485512"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="13.37664"
                        xFract="0.76447224"
                        y3="7.39083"
                        yFract="0.78541977"
                        z3="13.11296"
                        zFract="0.41100808"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.03098"
                        xFract="0.56094618"
                        y3="6.91198"
                        yFract="0.73453262"
                        z3="12.2866"
                        zFract="0.38510694"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="14.52055"
                        xFract="0.79915758"
                        y3="8.38384"
                        yFract="0.89094644"
                        z3="11.29988"
                        zFract="0.35417953"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="12.81684"
                        xFract="0.83106648"
                        y3="5.9219"
                        yFract="0.62931732"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.75395"
                        xFract="0.83031162"
                        y3="4.62901"
                        yFract="0.49192255"
                        z3="9.12135"
                        zFract="0.28589644"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.05439"
                        xFract="0.16439959"
                        y3="6.70607"
                        yFract="0.71265067"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="8.97521"
                        xFract="0.49773336"
                        y3="5.13773"
                        yFract="0.54598397"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.09872"
                        xFract="0.14321864"
                        y3="5.78476"
                        yFract="0.61474352"
                        z3="6.84769"
                        zFract="0.21463162"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.85643"
                        xFract="0.49773246"
                        y3="8.6665"
                        yFract="0.92098458"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="11.85643"
                        xFract="0.83106586"
                        y3="4.74565"
                        yFract="0.50431783"
                        z3="3.75346"
                        zFract="0.11764715"/>
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                        id="a26"
                        x3="8.97521"
                        xFract="0.16439996"
                        y3="9.05858"
                        yFract="0.96265072"
                        z3="4.63019"
                        zFract="0.14512707"/>
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                        id="a27"
                        x3="9.93562"
                        xFract="0.49773313"
                        y3="6.31399"
                        yFract="0.67098453"
                        z3="5.50691"
                        zFract="0.17260668"/>
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                        id="a28"
                        x3="10.89602"
                        xFract="0.4977327"
                        y3="7.49024"
                        yFract="0.79598402"
                        z3="2.87673"
                        zFract="0.09016723"/>
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                        id="a29"
                        x3="14.73766"
                        xFract="0.83106685"
                        y3="8.27441"
                        yFract="0.87931737"
                        z3="6.38364"
                        zFract="0.2000866"/>
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                        id="a30"
                        x3="13.77725"
                        xFract="0.83106624"
                        y3="7.09816"
                        yFract="0.75431788"
                        z3="3.75346"
                        zFract="0.11764715"/>
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                        id="a31"
                        x3="8.0148"
                        xFract="0.16439935"
                        y3="7.88233"
                        yFract="0.83765123"
                        z3="2.0000"
                        zFract="0.06268731"/>
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                        id="a32"
                        x3="2.21907"
                        xFract="0.16692936"
                        y3="0.75428"
                        yFract="0.08015695"
                        z3="7.35328"
                        zFract="0.23047866"/>
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                        id="a33"
                        x3="10.82538"
                        xFract="0.81736788"
                        y3="3.6440"
                        yFract="0.38724604"
                        z3="11.11744"
                        zFract="0.34846119"/>
                  <atom elementType="Cu"
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                        x3="8.97521"
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                        y3="1.21688"
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                        z3="6.38364"
                        zFract="0.2000866"/>
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                        id="a35"
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                        y3="0.02098"
                        yFract="0.00222953"
                        z3="8.95351"
                        zFract="0.28063572"/>
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                        x3="3.21276"
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                        y3="2.00105"
                        yFract="0.21265057"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a37"
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                        y3="0.43271"
                        yFract="0.04598387"
                        z3="2.87673"
                        zFract="0.09016723"/>
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                        yFract="0.03582663"
                        z3="12.67193"
                        zFract="0.39718459"/>
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                        id="a39"
                        x3="8.0148"
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                        y3="3.96148"
                        yFract="0.42098448"
                        z3="5.50691"
                        zFract="0.17260668"/>
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                        id="a40"
                        x3="8.0148"
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                        z3="3.75346"
                        zFract="0.11764715"/>
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                        y3="4.35356"
                        yFract="0.46265062"
                        z3="4.63019"
                        zFract="0.14512707"/>
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                        id="a42"
                        x3="6.09398"
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                        y3="1.60897"
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                        z3="5.50691"
                        zFract="0.17260668"/>
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                        y3="2.78522"
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                        zFract="0.09016723"/>
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                        x3="9.93562"
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                        z3="3.75346"
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                        z3="12.0836"
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                        zFract="0.3214486"/>
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                        id="a56"
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                        yFract="0.18232232"
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                        zFract="0.32833825"/>
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                        zFract="0.25492546"/>
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                        z3="8.16626"
                        zFract="0.25596043"/>
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                        id="a59"
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                        z3="7.31842"
                        zFract="0.22938602"/>
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                        yFract="0.83765123"
                        z3="4.63019"
                        zFract="0.14512707"/>
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                        yFract="0.64280505"
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                  <bond atomRefs2="a21 a23" order="S"/>
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                  <bond atomRefs2="a22 a73" order="S"/>
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                  <bond atomRefs2="a26 a61" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a31 a64" order="S"/>
                  <bond atomRefs2="a32 a69" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a33 a60" order="S"/>
                  <bond atomRefs2="a34 a76" order="S"/>
                  <bond atomRefs2="a34 a75" order="S"/>
                  <bond atomRefs2="a35 a76" order="S"/>
                  <bond atomRefs2="a36 a69" order="S"/>
                  <bond atomRefs2="a36 a74" order="S"/>
                  <bond atomRefs2="a37 a74" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a70" order="S"/>
                  <bond atomRefs2="a39 a78" order="S"/>
                  <bond atomRefs2="a40 a75" order="S"/>
                  <bond atomRefs2="a41 a78" order="S"/>
                  <bond atomRefs2="a42 a71" order="S"/>
                  <bond atomRefs2="a42 a78" order="S"/>
                  <bond atomRefs2="a43 a78" order="S"/>
                  <bond atomRefs2="a44 a75" order="S"/>
                  <bond atomRefs2="a44 a73" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a45 a72" order="S"/>
                  <bond atomRefs2="a46 a74" order="S"/>
                  <bond atomRefs2="a48 a55" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a48 a70" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a76" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a72" order="S"/>
                  <bond atomRefs2="a51 a68" order="S"/>
                  <bond atomRefs2="a51 a70" order="S"/>
                  <bond atomRefs2="a52 a77" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a72" order="S"/>
                  <bond atomRefs2="a55 a79" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a56 a79" order="S"/>
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                  <bond atomRefs2="a57 a79" order="S"/>
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                  <bond atomRefs2="a59 a69" order="S"/>
                  <bond atomRefs2="a59 a77" order="S"/>
               </bondArray>
               <formula concise="Cu60O19">
                  <atomArray count="60 19" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4116.748599999998</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.19O">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
