<?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">2022-08-03T23:05:24.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.148307014</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.592691884</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="0.71980796"
                        xFract="0.05925171"
                        y3="2.03592446"
                        yFract="0.23700685"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.27542309"
                        xFract="0.43425171"
                        y3="8.47853716"
                        yFract="0.98700685"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="3.75688472"
                        xFract="0.30925171"
                        y3="6.33099959"
                        yFract="0.73700685"
                        z3="6.5556151"
                        zFract="0.26656761"/>
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                        id="a4"
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                        xFract="0.68425171"
                        y3="8.47853716"
                        yFract="0.98700685"
                        z3="1.99999993"
                        zFract="0.08132497"/>
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                        id="a5"
                        x3="9.83103822"
                        xFract="0.80925171"
                        y3="6.33099959"
                        yFract="0.73700685"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.3495766"
                        xFract="0.93425171"
                        y3="8.47853716"
                        yFract="0.98700685"
                        z3="5.03707687"
                        zFract="0.20482007"/>
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                        id="a7"
                        x3="8.31249985"
                        xFract="0.68425171"
                        y3="8.47853716"
                        yFract="0.98700685"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.71980796"
                        xFract="0.05925171"
                        y3="6.33099959"
                        yFract="0.73700685"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.79396147"
                        xFract="0.55925171"
                        y3="6.33099959"
                        yFract="0.73700685"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.79396147"
                        xFract="0.55925171"
                        y3="2.03592446"
                        yFract="0.23700685"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="9.83103822"
                        xFract="0.80925171"
                        y3="2.03592446"
                        yFract="0.23700685"
                        z3="9.5926918"
                        zFract="0.3900627"/>
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                        id="a12"
                        x3="8.31249985"
                        xFract="0.68425171"
                        y3="4.18346202"
                        yFract="0.48700685"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="11.3495766"
                        xFract="0.93425171"
                        y3="4.18346202"
                        yFract="0.48700685"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.79396147"
                        xFract="0.55925171"
                        y3="2.03592446"
                        yFract="0.23700685"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.71980796"
                        xFract="0.05925171"
                        y3="2.03592446"
                        yFract="0.23700685"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.31249985"
                        xFract="0.68425171"
                        y3="4.18346202"
                        yFract="0.48700685"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.3495766"
                        xFract="0.93425171"
                        y3="4.18346202"
                        yFract="0.48700685"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.83103822"
                        xFract="0.80925171"
                        y3="2.03592446"
                        yFract="0.23700685"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.31249985"
                        xFract="0.68425171"
                        y3="4.18346202"
                        yFract="0.48700685"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.3495766"
                        xFract="0.93425171"
                        y3="4.18346202"
                        yFract="0.48700685"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.83103822"
                        xFract="0.80925171"
                        y3="2.03592446"
                        yFract="0.23700685"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="11.3495766"
                        xFract="0.93425171"
                        y3="8.47853716"
                        yFract="0.98700685"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.31249985"
                        xFract="0.68425171"
                        y3="8.47853716"
                        yFract="0.98700685"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="9.83103822"
                        xFract="0.80925171"
                        y3="6.33099959"
                        yFract="0.73700685"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.23834634"
                        xFract="0.18425171"
                        y3="8.47853716"
                        yFract="0.98700685"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.79396147"
                        xFract="0.55925171"
                        y3="6.33099959"
                        yFract="0.73700685"
                        z3="3.5185384"
                        zFract="0.14307252"/>
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                        id="a27"
                        x3="3.75688472"
                        xFract="0.30925171"
                        y3="6.33099959"
                        yFract="0.73700685"
                        z3="3.5185384"
                        zFract="0.14307252"/>
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                        id="a28"
                        x3="2.23834634"
                        xFract="0.18425171"
                        y3="8.47853716"
                        yFract="0.98700685"
                        z3="5.03707687"
                        zFract="0.20482007"/>
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                        y3="4.18346202"
                        yFract="0.48700685"
                        z3="5.03707687"
                        zFract="0.20482007"/>
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                        id="a31"
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                        xFract="0.30925171"
                        y3="2.03592446"
                        yFract="0.23700685"
                        z3="3.5185384"
                        zFract="0.14307252"/>
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                        id="a32"
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                        xFract="0.18425171"
                        y3="4.18346202"
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                        z3="1.99999993"
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                        xFract="0.43425171"
                        y3="4.18346202"
                        yFract="0.48700685"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
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                        x3="3.75688472"
                        xFract="0.30925171"
                        y3="2.03592446"
                        yFract="0.23700685"
                        z3="6.5556151"
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                        id="a35"
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                        xFract="0.43425171"
                        y3="8.47853716"
                        yFract="0.98700685"
                        z3="5.03707687"
                        zFract="0.20482007"/>
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                        id="a36"
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                        xFract="0.43425171"
                        y3="4.18346202"
                        yFract="0.48700685"
                        z3="8.07415357"
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                        id="a37"
                        x3="6.79396147"
                        xFract="0.55925171"
                        y3="2.03592446"
                        yFract="0.23700685"
                        z3="6.5556151"
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                        y3="6.33099959"
                        yFract="0.73700685"
                        z3="6.5556151"
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                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a35 a52" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a37 a68" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a39 a51" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a41 a62" order="S"/>
                  <bond atomRefs2="a42 a61" order="S"/>
                  <bond atomRefs2="a43 a61" order="S"/>
                  <bond atomRefs2="a44 a61" order="S"/>
                  <bond atomRefs2="a45 a54" order="S"/>
                  <bond atomRefs2="a46 a52" order="S"/>
                  <bond atomRefs2="a47 a56" order="S"/>
               </bondArray>
               <formula concise="Cu48O21">
                  <atomArray count="48 21" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3386.1954000000014</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.21O">
                  <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/rA:69CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O3O4O4OO3OO4O1O3OO3O4OO4O3O3O4O1O4O3/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s5s16s17s39;s19s26s33;s22s23s24s39;s7s26s35s46;s14s37;s8s38s45;s18s21;s34s36s38s47;s1;s1s15s29;s31s34;s31s32s33;s3s42s43s44;s32s41;s3s27s29s30;s2s25s27;s4s5s40;s11s12s13s21;s10;s10s16s30s37;s18s19s20;/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">654.0000</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">48 21</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">3 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="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="2352">-22.1573 -21.9270 -21.9136 -21.9026 -21.7397 -21.7360 -21.6967 -21.6534 -21.6165 -21.5237 -21.4550 -21.4356 -21.2948 -20.3836 -20.3149 -20.1881 -20.1762 -20.1701 -20.1528 -20.0118 -19.9728 -9.6906 -9.4622 -9.4298 -9.3947 -9.3007 -9.2539 -9.2326 -9.1061 -9.0716 -9.0534 -8.9907 -8.8645 -8.8024 -8.7348 -8.7345 -8.6999 -8.6357 -8.5653 -8.4713 -8.4479 -8.3917 -8.3862 -8.3083 -8.2768 -8.2175 -8.1989 -8.1274 -8.0234 -7.9917 -7.9824 -7.8870 -7.8810 -7.7877 -7.7264 -7.7206 -7.7082 -7.6655 -7.5761 -7.5547 -7.5048 -7.4689 -7.4249 -7.3394 -7.3257 -7.2892 -7.2690 -7.2651 -7.1915 -7.0984 -6.8866 -6.8202 -6.8005 -6.6917 -6.6384 -6.5869 -6.5576 -6.5335 -6.4887 -6.4245 -6.3222 -6.2556 -6.2487 -6.2171 -6.1617 -6.1341 -6.1190 -6.0969 -6.0696 -6.0549 -6.0441 -5.9900 -5.9842 -5.9269 -5.9252 -5.8849 -5.8827 -5.8226 -5.8106 -5.8069 -5.7889 -5.7156 -5.6805 -5.6800 -5.6682 -5.6633 -5.5788 -5.5383 -5.5362 -5.5173 -5.5022 -5.4540 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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">-299.29569253</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-299.27245739</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-299.28407496</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.3848</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1620014E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.148307014</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.592691884</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.71981"
                        xFract="0.05925188"
                        y3="2.03592"
                        yFract="0.23700633"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.27542"
                        xFract="0.43425146"
                        y3="8.47854"
                        yFract="0.98700718"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="3.63125"
                        xFract="0.29890996"
                        y3="6.56642"
                        yFract="0.7644127"
                        z3="6.36548"
                        zFract="0.25883624"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.3125"
                        xFract="0.68425172"
                        y3="8.47854"
                        yFract="0.98700718"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.83104"
                        xFract="0.80925186"
                        y3="6.3310"
                        yFract="0.7370069"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.60174"
                        xFract="0.95500879"
                        y3="8.20964"
                        yFract="0.95570389"
                        z3="4.6122"
                        zFract="0.18754352"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="8.31794"
                        xFract="0.68469952"
                        y3="8.3498"
                        yFract="0.97202025"
                        z3="4.97829"
                        zFract="0.20242965"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.71981"
                        xFract="0.05925188"
                        y3="6.39605"
                        yFract="0.74457952"
                        z3="5.97729"
                        zFract="0.24305147"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.79396"
                        xFract="0.55925159"
                        y3="5.2595"
                        yFract="0.61227101"
                        z3="9.08233"
                        zFract="0.36931012"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.79396"
                        xFract="0.55925159"
                        y3="2.03592"
                        yFract="0.23700633"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="10.47056"
                        xFract="0.86189458"
                        y3="1.38577"
                        yFract="0.16132081"
                        z3="8.58728"
                        zFract="0.34918016"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.26977"
                        xFract="0.68073436"
                        y3="4.11456"
                        yFract="0.4789858"
                        z3="7.52953"
                        zFract="0.30616941"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="11.44008"
                        xFract="0.94170159"
                        y3="4.07245"
                        yFract="0.47408367"
                        z3="7.79006"
                        zFract="0.31676321"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.79396"
                        xFract="0.55925159"
                        y3="2.79444"
                        yFract="0.32530746"
                        z3="8.93754"
                        zFract="0.3634226"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.71981"
                        xFract="0.05925188"
                        y3="1.51643"
                        yFract="0.17653125"
                        z3="5.95135"
                        zFract="0.24199669"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.26032"
                        xFract="0.67995647"
                        y3="4.18149"
                        yFract="0.48677728"
                        z3="5.00295"
                        zFract="0.20343239"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.34331"
                        xFract="0.93373587"
                        y3="4.21714"
                        yFract="0.49092738"
                        z3="4.88234"
                        zFract="0.19852808"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.83104"
                        xFract="0.80925186"
                        y3="2.03592"
                        yFract="0.23700633"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.3125"
                        xFract="0.68425172"
                        y3="4.18346"
                        yFract="0.48700661"
                        z3="2.0000"
                        zFract="0.08132497"/>
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                        id="a20"
                        x3="11.34958"
                        xFract="0.93425199"
                        y3="4.18346"
                        yFract="0.48700661"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.95966"
                        xFract="0.81983934"
                        y3="2.01299"
                        yFract="0.23433699"
                        z3="6.23079"
                        zFract="0.25335941"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="11.63492"
                        xFract="0.95774004"
                        y3="-0.15944"
                        yFract="-0.01856079"
                        z3="7.14534"
                        zFract="0.29054729"/>
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                        id="a23"
                        x3="8.32426"
                        xFract="0.68521976"
                        y3="8.51236"
                        yFract="0.99094425"
                        z3="7.97372"
                        zFract="0.32423128"/>
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                        id="a24"
                        x3="8.97999"
                        xFract="0.73919683"
                        y3="6.08954"
                        yFract="0.70889796"
                        z3="8.60871"
                        zFract="0.35005155"/>
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                        id="a25"
                        x3="2.23835"
                        xFract="0.18425201"
                        y3="8.47854"
                        yFract="0.98700718"
                        z3="2.0000"
                        zFract="0.08132497"/>
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                        y3="6.3310"
                        yFract="0.7370069"
                        z3="3.51854"
                        zFract="0.14307259"/>
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                        id="a27"
                        x3="3.75688"
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                        y3="6.3310"
                        yFract="0.7370069"
                        z3="3.51854"
                        zFract="0.14307259"/>
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                        id="a28"
                        x3="1.98618"
                        xFract="0.16349439"
                        y3="8.20964"
                        yFract="0.95570389"
                        z3="4.6122"
                        zFract="0.18754352"/>
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                        id="a29"
                        x3="2.24461"
                        xFract="0.18476731"
                        y3="4.21714"
                        yFract="0.49092738"
                        z3="4.88234"
                        zFract="0.19852808"/>
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                        id="a30"
                        x3="5.3276"
                        xFract="0.4385467"
                        y3="4.18149"
                        yFract="0.48677728"
                        z3="5.00295"
                        zFract="0.20343239"/>
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                        id="a31"
                        x3="3.75688"
                        xFract="0.30925132"
                        y3="2.03592"
                        yFract="0.23700633"
                        z3="3.51854"
                        zFract="0.14307259"/>
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                        y3="4.18346"
                        yFract="0.48700661"
                        z3="2.0000"
                        zFract="0.08132497"/>
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                        y3="4.18346"
                        yFract="0.48700661"
                        z3="2.0000"
                        zFract="0.08132497"/>
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                        x3="3.62826"
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                        y3="2.01299"
                        yFract="0.23433699"
                        z3="6.23079"
                        zFract="0.25335941"/>
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                        id="a35"
                        x3="5.26999"
                        xFract="0.43380448"
                        y3="8.3498"
                        yFract="0.97202025"
                        z3="4.97829"
                        zFract="0.20242965"/>
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                        id="a36"
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                        xFract="0.43776882"
                        y3="4.11456"
                        yFract="0.4789858"
                        z3="7.52953"
                        zFract="0.30616941"/>
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                        y3="1.89164"
                        yFract="0.22021035"
                        z3="6.57793"
                        zFract="0.26747499"/>
                  <atom elementType="Cu"
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                        x3="2.14784"
                        xFract="0.17680159"
                        y3="4.07245"
                        yFract="0.47408367"
                        z3="7.79006"
                        zFract="0.31676321"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="9.95667"
                        xFract="0.81959321"
                        y3="6.56642"
                        yFract="0.7644127"
                        z3="6.36548"
                        zFract="0.25883624"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.34958"
                        xFract="0.93425199"
                        y3="8.47854"
                        yFract="0.98700718"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="0.71981"
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                        y3="6.3310"
                        yFract="0.7370069"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.60793"
                        xFract="0.37930635"
                        y3="6.08954"
                        yFract="0.70889796"
                        z3="8.60871"
                        zFract="0.35005155"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="1.95301"
                        xFract="0.16076396"
                        y3="-0.15944"
                        yFract="-0.01856079"
                        z3="7.14534"
                        zFract="0.29054729"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.26366"
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                        y3="8.51236"
                        yFract="0.99094425"
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                        zFract="0.32423128"/>
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                        id="a45"
                        x3="0.71981"
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                        y3="6.9458"
                        yFract="0.80857724"
                        z3="8.58223"
                        zFract="0.34897481"/>
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                        id="a46"
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                        xFract="0.55925159"
                        y3="6.01461"
                        yFract="0.70017518"
                        z3="6.73049"
                        zFract="0.27367846"/>
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                        id="a47"
                        x3="3.11736"
                        xFract="0.2566086"
                        y3="1.38577"
                        yFract="0.16132081"
                        z3="8.58728"
                        zFract="0.34918016"/>
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                        id="a48"
                        x3="0.71981"
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                        y3="1.73578"
                        yFract="0.20206631"
                        z3="8.36016"
                        zFract="0.33994489"/>
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                        id="a49"
                        x3="9.78389"
                        xFract="0.80537066"
                        y3="5.2474"
                        yFract="0.61086242"
                        z3="5.03333"
                        zFract="0.20466771"/>
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                        id="a50"
                        x3="6.79396"
                        xFract="0.55925159"
                        y3="5.25723"
                        yFract="0.61200676"
                        z3="2.0000"
                        zFract="0.08132497"/>
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                        id="a51"
                        x3="10.00574"
                        xFract="0.82363246"
                        y3="7.64792"
                        yFract="0.89031271"
                        z3="7.98142"
                        zFract="0.32454438"/>
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                        z3="5.19025"
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                        yFract="0.11202831"
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                        y3="0.74319"
                        yFract="0.08651653"
                        z3="4.87212"
                        zFract="0.19811251"/>
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                        x3="3.70665"
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                        y3="3.04882"
                        yFract="0.35492045"
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                        zFract="0.31831774"/>
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                        y3="0.96216"
                        yFract="0.11200735"
                        z3="2.0000"
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                        y3="0.74319"
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                        zFract="0.19811251"/>
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                        yFract="0.61200676"
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                        id="a67"
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                        id="a68"
                        x3="6.79396"
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                        y3="3.01699"
                        yFract="0.35121504"
                        z3="5.08009"
                        zFract="0.20656909"/>
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                        id="a69"
                        x3="9.83104"
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                        y3="3.10969"
                        yFract="0.36200647"
                        z3="2.0000"
                        zFract="0.08132497"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a58" order="S"/>
                  <bond atomRefs2="a1 a57" order="S"/>
                  <bond atomRefs2="a2 a64" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a3 a61" order="S"/>
                  <bond atomRefs2="a3 a63" order="S"/>
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                  <bond atomRefs2="a6 a40" order="S"/>
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                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a67" order="S"/>
                  <bond atomRefs2="a10 a68" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a66" order="S"/>
                  <bond atomRefs2="a12 a46" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a66" order="S"/>
                  <bond atomRefs2="a13 a66" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a53" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a58" order="S"/>
                  <bond atomRefs2="a16 a68" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a69" order="S"/>
                  <bond atomRefs2="a19 a69" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a20 a69" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a63" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a68" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
                  <bond atomRefs2="a33 a60" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a35 a52" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a37 a68" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a39 a51" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a41 a62" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a61" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a61" order="S"/>
                  <bond atomRefs2="a45 a54" order="S"/>
                  <bond atomRefs2="a46 a52" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a56" order="S"/>
               </bondArray>
               <formula concise="Cu48O21">
                  <atomArray count="48 21" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3386.1954000000014</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.21O">
                  <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/rA:69CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O3O3O4OO3OO4O1O3OO3O3OO4O3O3O4O1O4O3/rB:;;;;;;;;;;s9;;s9s12;s1;s12;;;;;s11;s11;;s9s12s23;;;;s8s25;;;;;;;;s9s14s30;s14;;s24;s6;s8s28;s3s9s36;s15;s42;s8;s9s12s36;s34s43;s15s43s47;s5s16s17s39;s19s26s33;s23s24s39;s7s26s35s46;s14s37;s8s38s45;s18s21;s34s36s38s47;s1;s1s15s29;s31s34;s31s32s33;s3s42s44;s32s41;s3s27s29s30;s2s25s27;s4s5s40;s11s12s13s21;s10;s10s16s30s37;s18s19s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
