<?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">2022-08-03T19:40:58.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.811456621</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>
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                        id="a1"
                        x3="2.06636434"
                        xFract="0.24055043"
                        y3="4.19360862"
                        yFract="0.48818804"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.06636434"
                        xFract="0.24055043"
                        y3="6.34114619"
                        yFract="0.73818804"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.06636434"
                        xFract="0.24055043"
                        y3="8.48868376"
                        yFract="0.98818804"
                        z3="7.36884379"
                        zFract="0.25576089"/>
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                        id="a4"
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                        xFract="0.99055043"
                        y3="6.34114619"
                        yFract="0.73818804"
                        z3="3.07376869"
                        zFract="0.10668564"/>
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                        id="a5"
                        x3="8.50897704"
                        xFract="0.99055043"
                        y3="8.48868376"
                        yFract="0.98818804"
                        z3="5.22130638"
                        zFract="0.18122327"/>
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                        id="a6"
                        x3="8.50897704"
                        xFract="0.99055043"
                        y3="6.34114619"
                        yFract="0.73818804"
                        z3="7.36884379"
                        zFract="0.25576089"/>
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                        id="a7"
                        x3="6.36143948"
                        xFract="0.74055043"
                        y3="6.34114619"
                        yFract="0.73818804"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.50897704"
                        xFract="0.99055043"
                        y3="8.48868376"
                        yFract="0.98818804"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.36143948"
                        xFract="0.74055043"
                        y3="8.48868376"
                        yFract="0.98818804"
                        z3="11.66391917"
                        zFract="0.40483615"/>
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                        id="a10"
                        x3="6.36143948"
                        xFract="0.74055043"
                        y3="4.19360862"
                        yFract="0.48818804"
                        z3="3.07376869"
                        zFract="0.10668564"/>
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                        id="a11"
                        x3="8.50897704"
                        xFract="0.99055043"
                        y3="4.19360862"
                        yFract="0.48818804"
                        z3="13.81145658"
                        zFract="0.47937377"/>
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                        id="a12"
                        x3="8.50897704"
                        xFract="0.99055043"
                        y3="2.04607106"
                        yFract="0.23818804"
                        z3="11.66391917"
                        zFract="0.40483615"/>
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                        id="a13"
                        x3="6.36143948"
                        xFract="0.74055043"
                        y3="2.04607106"
                        yFract="0.23818804"
                        z3="13.81145658"
                        zFract="0.47937377"/>
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                        id="a14"
                        x3="6.36143948"
                        xFract="0.74055043"
                        y3="4.19360862"
                        yFract="0.48818804"
                        z3="11.66391917"
                        zFract="0.40483615"/>
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                        id="a15"
                        x3="8.50897704"
                        xFract="0.99055043"
                        y3="4.19360862"
                        yFract="0.48818804"
                        z3="9.51638148"
                        zFract="0.33029852"/>
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                        id="a16"
                        x3="6.36143948"
                        xFract="0.74055043"
                        y3="2.04607106"
                        yFract="0.23818804"
                        z3="9.51638148"
                        zFract="0.33029852"/>
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                        id="a17"
                        x3="8.50897704"
                        xFract="0.99055043"
                        y3="2.04607106"
                        yFract="0.23818804"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.50897704"
                        xFract="0.99055043"
                        y3="4.19360862"
                        yFract="0.48818804"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.50897704"
                        xFract="0.99055043"
                        y3="2.04607106"
                        yFract="0.23818804"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.36143948"
                        xFract="0.74055043"
                        y3="2.04607106"
                        yFract="0.23818804"
                        z3="5.22130638"
                        zFract="0.18122327"/>
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                        id="a21"
                        x3="6.36143948"
                        xFract="0.74055043"
                        y3="4.19360862"
                        yFract="0.48818804"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.36143948"
                        xFract="0.74055043"
                        y3="6.34114619"
                        yFract="0.73818804"
                        z3="13.81145658"
                        zFract="0.47937377"/>
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                        id="a23"
                        x3="8.50897704"
                        xFract="0.99055043"
                        y3="6.34114619"
                        yFract="0.73818804"
                        z3="11.66391917"
                        zFract="0.40483615"/>
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                        id="a24"
                        x3="8.50897704"
                        xFract="0.99055043"
                        y3="8.48868376"
                        yFract="0.98818804"
                        z3="13.81145658"
                        zFract="0.47937377"/>
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                        id="a25"
                        x3="4.21390191"
                        xFract="0.49055043"
                        y3="6.34114619"
                        yFract="0.73818804"
                        z3="3.07376869"
                        zFract="0.10668564"/>
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                        id="a26"
                        x3="6.36143948"
                        xFract="0.74055043"
                        y3="8.48868376"
                        yFract="0.98818804"
                        z3="3.07376869"
                        zFract="0.10668564"/>
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                        id="a27"
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                        yFract="0.98818804"
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                        zFract="0.25576089"/>
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                        id="a31"
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                        id="a36"
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                        xFract="0.24055043"
                        y3="2.04607106"
                        yFract="0.23818804"
                        z3="13.81145658"
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                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a66" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
                  <bond atomRefs2="a34 a62" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
                  <bond atomRefs2="a37 a69" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a41 a63" order="S"/>
                  <bond atomRefs2="a42 a60" order="S"/>
                  <bond atomRefs2="a43 a69" order="S"/>
                  <bond atomRefs2="a43 a60" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a47 a56" order="S"/>
                  <bond atomRefs2="a48 a54" order="S"/>
                  <bond atomRefs2="a48 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:69CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO4O4OOOO4O0O1O4O4O1OO4O4O4O1O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s21s31s35s40;s10s25;s9s22s23s24;s6s7s8s39;s16s38;s28s48;s20s30;s36s38s47s48;;s33;s1s31s32s33;s42s43s44s45;s1;s2s34;s2s25s27s41;s4s5s26s40;s11s12s13s14;s32;s15s16s17s21;s10s18s19s20;s7s14s37s43;/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">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="3920">-22.2817 -21.9753 -21.9500 -21.9262 -21.8103 -21.7662 -21.7285 -21.6846 -21.6724 -21.6460 -21.6308 -21.5683 -21.5449 -21.5231 -21.3871 -21.1909 -21.1710 -18.8024 -18.7916 -18.7889 -18.7677 -9.6246 -9.6114 -9.4958 -9.3580 -9.3422 -9.3131 -9.2597 -9.2343 -9.2294 -9.0691 -9.0383 -8.9564 -8.9382 -8.9259 -8.8776 -8.8094 -8.7623 -8.7260 -8.6843 -8.6552 -8.6426 -8.5687 -8.5250 -8.4764 -8.4347 -8.4044 -8.3217 -8.3121 -8.2641 -8.2294 -8.2114 -8.1428 -8.0859 -8.0197 -8.0020 -7.9518 -7.9118 -7.8824 -7.8481 -7.8176 -7.8007 -7.7328 -7.6896 -7.6609 -7.5769 -7.5624 -7.5209 -7.4854 -7.4303 -7.3445 -7.3352 -7.2436 -6.7424 -6.6591 -6.5943 -6.4098 -6.2529 -6.1904 -6.1454 -6.0993 -6.0605 -6.0199 -5.9670 -5.9554 -5.9428 -5.9148 -5.8702 -5.8607 -5.8385 -5.8004 -5.7863 -5.7248 -5.7156 -5.7009 -5.6604 -5.6356 -5.6233 -5.6139 -5.5856 -5.5824 -5.5458 -5.5400 -5.5237 -5.5022 -5.4615 -5.4334 -5.4058 -5.3966 -5.3810 -5.3674 -5.3591 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-0.064677 0.145207 0.135217 1.071277 -1.078277 -0.831625 0.088377 -0.006544 -0.045602 0.092406 -0.035143 0.067281 -0.042622 0.025742 0.029644 0.013675 0.002019 0.020899 -0.209394 -0.170152 -0.160584 -0.015952 0.094429 -0.043248 -0.011018 -0.026490 -0.046600 -0.160150 0.024264 -0.010154 -1.079367 1.082054 -0.831159 -0.154706 0.018679 0.025286 0.083587 -0.062271 -0.058831 -0.033393 0.106226 0.013420 0.065397 -0.072332 -0.016056 -0.022641 -0.055278 -0.108461 -0.021572 -0.114392 0.003955 0.006476 -0.001536 0.004975 0.066167 -0.100846 -0.103004 -0.003545 0.005559 1.737219 0.018505 0.117671 0.003705 0.108406 0.082518 0.092547 -0.098960 -0.122535 0.156865 0.048358 0.140751 0.137488 -0.010013 0.006799 -0.164647 -0.007256 0.001864 0.002000 0.008493 -0.003426 1.783135 0.094541 -0.096515 0.003607 0.018092 -0.038146 -0.126132 0.078304 -0.001982 0.064900 0.003845 -0.000791 1.741274 0.064299 -0.009921 -0.123186 -0.030050 0.043013 -0.167156 0.020680 -0.021397 -0.086278 -0.012513 -0.022283 -0.052594 -0.008428 0.006036 1.744252 -0.065598 -0.109527 0.080734 0.020375 -0.017906 -0.086585 -0.059292 0.073576 0.143749</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-299.17004295</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-299.14579211</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-299.15791753</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.3280</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1236778E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.811456621</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="2.06636"
                        xFract="0.24054992"
                        y3="4.19361"
                        yFract="0.4881882"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.06636"
                        xFract="0.24054992"
                        y3="6.34115"
                        yFract="0.73818848"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.25562"
                        xFract="0.26258214"
                        y3="8.39172"
                        yFract="0.97690026"
                        z3="7.34686"
                        zFract="0.25499787"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.50898"
                        xFract="0.99055077"
                        y3="6.34115"
                        yFract="0.73818848"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.50898"
                        xFract="0.99055077"
                        y3="8.48868"
                        yFract="0.9881876"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="0.01202"
                        xFract="0.00139928"
                        y3="6.40063"
                        yFract="0.74511269"
                        z3="7.28152"
                        zFract="0.25273002"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35424"
                        xFract="0.73971232"
                        y3="6.35185"
                        yFract="0.7394341"
                        z3="9.14681"
                        zFract="0.31747128"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.30686"
                        xFract="0.03572231"
                        y3="0.13454"
                        yFract="0.01566212"
                        z3="9.25518"
                        zFract="0.32123263"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.31578"
                        xFract="0.7352351"
                        y3="8.42842"
                        yFract="0.98117259"
                        z3="11.24381"
                        zFract="0.39025483"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.36144"
                        xFract="0.74055049"
                        y3="4.19361"
                        yFract="0.4881882"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.11004"
                        xFract="0.01281002"
                        y3="4.43391"
                        yFract="0.5161621"
                        z3="12.65275"
                        zFract="0.4391569"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="0.12979"
                        xFract="0.01510917"
                        y3="2.06073"
                        yFract="0.23989452"
                        z3="10.78833"
                        zFract="0.37444584"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.04774"
                        xFract="0.70403192"
                        y3="1.95415"
                        yFract="0.22748729"
                        z3="12.69703"
                        zFract="0.44069379"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.37542"
                        xFract="0.74217794"
                        y3="4.08948"
                        yFract="0.47606618"
                        z3="11.03088"
                        zFract="0.38286436"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.0421"
                        xFract="0.00490096"
                        y3="4.21049"
                        yFract="0.49015324"
                        z3="9.11888"
                        zFract="0.31650187"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.36285"
                        xFract="0.74071463"
                        y3="1.98387"
                        yFract="0.23094707"
                        z3="9.15943"
                        zFract="0.3179093"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="0.02084"
                        xFract="0.00242603"
                        y3="2.00525"
                        yFract="0.23343596"
                        z3="7.32122"
                        zFract="0.25410794"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.50898"
                        xFract="0.99055077"
                        y3="4.19361"
                        yFract="0.4881882"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.50898"
                        xFract="0.99055077"
                        y3="2.04607"
                        yFract="0.23818792"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.36144"
                        xFract="0.74055049"
                        y3="2.04607"
                        yFract="0.23818792"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.29268"
                        xFract="0.73254597"
                        y3="4.25233"
                        yFract="0.49502394"
                        z3="7.18348"
                        zFract="0.24932721"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.3224"
                        xFract="0.73600575"
                        y3="5.91494"
                        yFract="0.68857235"
                        z3="12.74364"
                        zFract="0.44231155"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-0.03711"
                        xFract="-0.00432006"
                        y3="6.37999"
                        yFract="0.74270994"
                        z3="11.13782"
                        zFract="0.38657608"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.28001"
                        xFract="0.03259664"
                        y3="0.07381"
                        yFract="0.0085924"
                        z3="12.21877"
                        zFract="0.42409414"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.2139"
                        xFract="0.49055021"
                        y3="6.34115"
                        yFract="0.73818848"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.36144"
                        xFract="0.74055049"
                        y3="8.48868"
                        yFract="0.9881876"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.2139"
                        xFract="0.49055021"
                        y3="8.48868"
                        yFract="0.9881876"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.26956"
                        xFract="0.26420492"
                        y3="6.62103"
                        yFract="0.77076999"
                        z3="8.98342"
                        zFract="0.31180027"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.14672"
                        xFract="0.24990483"
                        y3="1.9836"
                        yFract="0.23091563"
                        z3="9.10713"
                        zFract="0.31609405"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="3.93755"
                        xFract="0.45837964"
                        y3="2.15519"
                        yFract="0.25089084"
                        z3="7.29662"
                        zFract="0.25325412"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.2139"
                        xFract="0.49055021"
                        y3="4.19361"
                        yFract="0.4881882"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="4.2139"
                        xFract="0.49055021"
                        y3="2.04607"
                        yFract="0.23818792"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.06636"
                        xFract="0.24054992"
                        y3="2.04607"
                        yFract="0.23818792"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="2.17431"
                        xFract="0.25311664"
                        y3="3.85644"
                        yFract="0.44893743"
                        z3="7.3134"
                        zFract="0.25383652"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="3.98787"
                        xFract="0.46423751"
                        y3="6.63964"
                        yFract="0.77293642"
                        z3="7.23237"
                        zFract="0.2510241"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="1.97135"
                        xFract="0.22948958"
                        y3="1.74108"
                        yFract="0.2026833"
                        z3="12.36885"
                        zFract="0.42930318"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="3.97422"
                        xFract="0.46264848"
                        y3="3.8967"
                        yFract="0.45362419"
                        z3="9.01316"
                        zFract="0.3128325"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.16919"
                        xFract="0.48534541"
                        y3="2.02483"
                        yFract="0.23571532"
                        z3="11.02162"
                        zFract="0.38254296"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.38619"
                        xFract="0.7434317"
                        y3="8.5225"
                        yFract="0.99212467"
                        z3="7.28614"
                        zFract="0.25289037"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.36144"
                        xFract="0.74055049"
                        y3="6.34115"
                        yFract="0.73818848"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="2.06636"
                        xFract="0.24054992"
                        y3="8.48868"
                        yFract="0.9881876"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.33416"
                        xFract="0.50454996"
                        y3="0.23776"
                        yFract="0.02767821"
                        z3="12.7605"
                        zFract="0.44289673"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.24907"
                        xFract="0.49464443"
                        y3="6.24056"
                        yFract="0.72647856"
                        z3="11.12514"
                        zFract="0.38613598"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="1.86075"
                        xFract="0.21661437"
                        y3="6.12669"
                        yFract="0.71322268"
                        z3="12.72316"
                        zFract="0.44160072"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.22243"
                        xFract="0.25871841"
                        y3="-0.05038"
                        yFract="-0.00586486"
                        z3="10.75651"
                        zFract="0.37334142"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.03272"
                        xFract="0.46945861"
                        y3="8.33201"
                        yFract="0.96994927"
                        z3="8.98384"
                        zFract="0.31181485"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="4.65474"
                        xFract="0.54186945"
                        y3="4.25788"
                        yFract="0.49567003"
                        z3="12.8163"
                        zFract="0.44483346"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="2.11365"
                        xFract="0.24605507"
                        y3="4.23137"
                        yFract="0.49258393"
                        z3="11.06298"
                        zFract="0.3839785"/>
                  <atom elementType="O"
                        id="a49"
                        x3="5.14347"
                        xFract="0.59876368"
                        y3="5.41543"
                        yFract="0.6304232"
                        z3="6.30651"
                        zFract="0.21888897"/>
                  <atom elementType="O"
                        id="a50"
                        x3="5.28767"
                        xFract="0.61555035"
                        y3="5.26738"
                        yFract="0.61318834"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a51"
                        x3="7.43711"
                        xFract="0.86577182"
                        y3="7.41133"
                        yFract="0.8627707"
                        z3="12.34328"
                        zFract="0.42841569"/>
                  <atom elementType="O"
                        id="a52"
                        x3="7.56704"
                        xFract="0.88089728"
                        y3="7.53925"
                        yFract="0.87766218"
                        z3="8.35898"
                        zFract="0.29012695"/>
                  <atom elementType="O"
                        id="a53"
                        x3="5.26072"
                        xFract="0.61241304"
                        y3="0.79539"
                        yFract="0.09259326"
                        z3="10.00172"
                        zFract="0.34714385"/>
                  <atom elementType="O"
                        id="a54"
                        x3="1.13848"
                        xFract="0.13253319"
                        y3="5.42471"
                        yFract="0.6315035"
                        z3="9.94469"
                        zFract="0.34516443"/>
                  <atom elementType="O"
                        id="a55"
                        x3="5.22415"
                        xFract="0.60815583"
                        y3="1.04522"
                        yFract="0.12167657"
                        z3="6.33884"
                        zFract="0.22001109"/>
                  <atom elementType="O"
                        id="a56"
                        x3="3.17732"
                        xFract="0.36987944"
                        y3="3.20187"
                        yFract="0.37273737"
                        z3="12.21239"
                        zFract="0.4238727"/>
                  <atom elementType="O"
                        id="a57"
                        x3="0.9926"
                        xFract="0.11555095"
                        y3="0.9723"
                        yFract="0.11318778"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a58"
                        x3="1.06293"
                        xFract="0.12373823"
                        y3="0.88811"
                        yFract="0.10338702"
                        z3="6.28454"
                        zFract="0.21812642"/>
                  <atom elementType="O"
                        id="a59"
                        x3="3.14013"
                        xFract="0.36555007"
                        y3="3.11984"
                        yFract="0.36318806"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="O"
                        id="a60"
                        x3="3.18703"
                        xFract="0.37100981"
                        y3="7.40059"
                        yFract="0.86152044"
                        z3="12.14491"
                        zFract="0.42153058"/>
                  <atom elementType="O"
                        id="a61"
                        x3="0.9926"
                        xFract="0.11555095"
                        y3="5.26738"
                        yFract="0.61318834"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a62"
                        x3="1.07151"
                        xFract="0.12473705"
                        y3="5.17405"
                        yFract="0.60232357"
                        z3="6.34564"
                        zFract="0.22024711"/>
                  <atom elementType="O"
                        id="a63"
                        x3="3.14013"
                        xFract="0.36555007"
                        y3="7.41491"
                        yFract="0.86318746"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="O"
                        id="a64"
                        x3="7.43521"
                        xFract="0.86555063"
                        y3="7.41491"
                        yFract="0.86318746"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="O"
                        id="a65"
                        x3="7.56104"
                        xFract="0.8801988"
                        y3="2.98983"
                        yFract="0.34805328"
                        z3="12.07438"
                        zFract="0.41908259"/>
                  <atom elementType="O"
                        id="a66"
                        x3="5.28767"
                        xFract="0.61555035"
                        y3="0.9723"
                        yFract="0.11318778"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a67"
                        x3="7.42285"
                        xFract="0.86411178"
                        y3="3.16281"
                        yFract="0.3681903"
                        z3="8.17876"
                        zFract="0.2838718"/>
                  <atom elementType="O"
                        id="a68"
                        x3="7.43521"
                        xFract="0.86555063"
                        y3="3.11984"
                        yFract="0.36318806"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="O"
                        id="a69"
                        x3="5.19948"
                        xFract="0.60528394"
                        y3="5.0995"
                        yFract="0.59364503"
                        z3="9.90956"
                        zFract="0.34394512"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a59" order="S"/>
                  <bond atomRefs2="a1 a61" order="S"/>
                  <bond atomRefs2="a2 a62" order="S"/>
                  <bond atomRefs2="a2 a63" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a64" order="S"/>
                  <bond atomRefs2="a5 a64" order="S"/>
                  <bond atomRefs2="a6 a62" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a7 a69" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
                  <bond atomRefs2="a10 a68" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a65" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a14 a69" order="S"/>
                  <bond atomRefs2="a15 a54" order="S"/>
                  <bond atomRefs2="a16 a67" order="S"/>
                  <bond atomRefs2="a16 a53" order="S"/>
                  <bond atomRefs2="a17 a58" order="S"/>
                  <bond atomRefs2="a18 a68" order="S"/>
                  <bond atomRefs2="a19 a68" order="S"/>
                  <bond atomRefs2="a20 a55" order="S"/>
                  <bond atomRefs2="a20 a68" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a64" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a37" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a32 a66" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a62" order="S"/>
                  <bond atomRefs2="a35 a46" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
                  <bond atomRefs2="a37 a69" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a41 a63" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a69" order="S"/>
                  <bond atomRefs2="a43 a60" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a47 a56" order="S"/>
                  <bond atomRefs2="a48 a54" order="S"/>
                  <bond atomRefs2="a48 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:69CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOOO4OO4O0OO4OO1O3O4O4OO1OO4O4/rB:;;;;;;;;;;s8;;;;;;;;;;s14;s11;s12;;;;s3;s8s12;s29;;;;s29s30;s3s28;s12s24;s29s30s34;s13s36;;;;s13s38;s22;s11s23;s8s24s29s36;s3s28s35;s14s22s43;s11s44;s21s31s35s40;s10s25;s9s22;s7s39;s16s38;s15s23s28s48;s20s30;s36s38s47s48;;s17s33;s1s31s32s33;s43s44;s1;s2s6s34;s2s25s27s41;s4s5s26s40;s13s14;s32;s16s21;s10s18s19s20;s7s14s37s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
