<?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="0.69770193"
                        xFract="0.05743203"
                        y3="2.02461621"
                        yFract="0.23569043"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.25331706"
                        xFract="0.43243203"
                        y3="8.46722891"
                        yFract="0.98569043"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="3.73477869"
                        xFract="0.30743203"
                        y3="6.31969135"
                        yFract="0.73569043"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.29039382"
                        xFract="0.68243203"
                        y3="8.46722891"
                        yFract="0.98569043"
                        z3="1.99999993"
                        zFract="0.08132497"/>
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                        id="a5"
                        x3="9.80893219"
                        xFract="0.80743203"
                        y3="6.31969135"
                        yFract="0.73569043"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.32747057"
                        xFract="0.93243203"
                        y3="8.46722891"
                        yFract="0.98569043"
                        z3="5.03707687"
                        zFract="0.20482007"/>
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                        id="a7"
                        x3="8.29039382"
                        xFract="0.68243203"
                        y3="8.46722891"
                        yFract="0.98569043"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.69770193"
                        xFract="0.05743203"
                        y3="6.31969135"
                        yFract="0.73569043"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.77185544"
                        xFract="0.55743203"
                        y3="6.31969135"
                        yFract="0.73569043"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.77185544"
                        xFract="0.55743203"
                        y3="2.02461621"
                        yFract="0.23569043"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="9.80893219"
                        xFract="0.80743203"
                        y3="2.02461621"
                        yFract="0.23569043"
                        z3="9.5926918"
                        zFract="0.3900627"/>
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                        id="a12"
                        x3="8.29039382"
                        xFract="0.68243203"
                        y3="4.17215378"
                        yFract="0.48569043"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="11.32747057"
                        xFract="0.93243203"
                        y3="4.17215378"
                        yFract="0.48569043"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.77185544"
                        xFract="0.55743203"
                        y3="2.02461621"
                        yFract="0.23569043"
                        z3="9.5926918"
                        zFract="0.3900627"/>
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                        id="a15"
                        x3="0.69770193"
                        xFract="0.05743203"
                        y3="2.02461621"
                        yFract="0.23569043"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.29039382"
                        xFract="0.68243203"
                        y3="4.17215378"
                        yFract="0.48569043"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.32747057"
                        xFract="0.93243203"
                        y3="4.17215378"
                        yFract="0.48569043"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.80893219"
                        xFract="0.80743203"
                        y3="2.02461621"
                        yFract="0.23569043"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.29039382"
                        xFract="0.68243203"
                        y3="4.17215378"
                        yFract="0.48569043"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.32747057"
                        xFract="0.93243203"
                        y3="4.17215378"
                        yFract="0.48569043"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.80893219"
                        xFract="0.80743203"
                        y3="2.02461621"
                        yFract="0.23569043"
                        z3="6.5556151"
                        zFract="0.26656761"/>
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                        id="a22"
                        x3="11.32747057"
                        xFract="0.93243203"
                        y3="8.46722891"
                        yFract="0.98569043"
                        z3="8.07415357"
                        zFract="0.32831516"/>
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                        id="a23"
                        x3="8.29039382"
                        xFract="0.68243203"
                        y3="8.46722891"
                        yFract="0.98569043"
                        z3="8.07415357"
                        zFract="0.32831516"/>
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                        id="a24"
                        x3="9.80893219"
                        xFract="0.80743203"
                        y3="6.31969135"
                        yFract="0.73569043"
                        z3="9.5926918"
                        zFract="0.3900627"/>
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                        id="a25"
                        x3="2.21624031"
                        xFract="0.18243203"
                        y3="8.46722891"
                        yFract="0.98569043"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.77185544"
                        xFract="0.55743203"
                        y3="6.31969135"
                        yFract="0.73569043"
                        z3="3.5185384"
                        zFract="0.14307252"/>
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                        id="a27"
                        x3="3.73477869"
                        xFract="0.30743203"
                        y3="6.31969135"
                        yFract="0.73569043"
                        z3="3.5185384"
                        zFract="0.14307252"/>
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                        id="a28"
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                        xFract="0.18243203"
                        y3="8.46722891"
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                        y3="4.17215378"
                        yFract="0.48569043"
                        z3="5.03707687"
                        zFract="0.20482007"/>
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                        id="a31"
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                        xFract="0.30743203"
                        y3="2.02461621"
                        yFract="0.23569043"
                        z3="3.5185384"
                        zFract="0.14307252"/>
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                        id="a33"
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                        y3="4.17215378"
                        yFract="0.48569043"
                        z3="1.99999993"
                        zFract="0.08132497"/>
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                        id="a34"
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                        xFract="0.30743203"
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                        z3="6.5556151"
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                        id="a35"
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                        z3="8.07415357"
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                        id="a37"
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                        xFract="0.55743203"
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                  <bond atomRefs2="a44 a58" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a47 a53" order="S"/>
                  <bond atomRefs2="a48 a57" order="S"/>
               </bondArray>
               <formula concise="Cu48O19">
                  <atomArray count="48 19" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3354.196600000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.19O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67/rA:67CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O4OOO4O3OO3OO4OO3O4O3O4O1O4O3O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s5s16s17s39;s22s23s24s39;s14s37;s18s21;s34s36s38s47;s1s15s29;s31s34;s31s32s33;s15s48;s3s42s43s44;s32s41;s8s28s41;s3s27s29s30;s2s25s27;s11s12s13s21;s10;s10s16s30s37;s18s19s20;s9s12s36s46;/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">642.0000</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 19</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.030</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">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="7">1 2 3 4 5 6 7</array>
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0.004863 0.022127 -0.014787 -0.030613 0.012380 -0.022344 0.331334 0.123142 -0.085299 -0.023824 0.028582 0.020409 -0.275661 -0.043402 -0.163170 -0.017142 -0.005631 0.029496 0.394697 0.116040 -0.045832 -0.000980 -0.051141 -0.036607</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">-279.61440333</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-279.60253778</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-279.60847056</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.1958</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1439880E-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="0.6977"
                        xFract="0.05743187"
                        y3="2.02462"
                        yFract="0.23569087"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.25332"
                        xFract="0.43243227"
                        y3="8.46723"
                        yFract="0.98569056"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="3.70838"
                        xFract="0.305259"
                        y3="6.44516"
                        yFract="0.75029654"
                        z3="6.4030"
                        zFract="0.2603619"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.29039"
                        xFract="0.68243172"
                        y3="8.46723"
                        yFract="0.98569056"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.80893"
                        xFract="0.80743185"
                        y3="6.31969"
                        yFract="0.73569027"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.26906"
                        xFract="0.92762391"
                        y3="8.34966"
                        yFract="0.97200395"
                        z3="4.66508"
                        zFract="0.18969375"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="8.09199"
                        xFract="0.66610022"
                        y3="8.19296"
                        yFract="0.95376213"
                        z3="4.62616"
                        zFract="0.18811117"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.67937"
                        xFract="0.05592302"
                        y3="6.0285"
                        yFract="0.70179215"
                        z3="6.54978"
                        zFract="0.26633034"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.68623"
                        xFract="0.55038369"
                        y3="6.84108"
                        yFract="0.79638653"
                        z3="8.6943"
                        zFract="0.35353186"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.77186"
                        xFract="0.55743241"
                        y3="2.02462"
                        yFract="0.23569087"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="9.7454"
                        xFract="0.80220231"
                        y3="1.71759"
                        yFract="0.19994877"
                        z3="8.92305"
                        zFract="0.3628334"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.23232"
                        xFract="0.67765163"
                        y3="4.23093"
                        yFract="0.49253271"
                        z3="7.70791"
                        zFract="0.31342279"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="11.47787"
                        xFract="0.94481231"
                        y3="4.20609"
                        yFract="0.48964103"
                        z3="7.60874"
                        zFract="0.30939029"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.48971"
                        xFract="0.53420695"
                        y3="2.62956"
                        yFract="0.30611339"
                        z3="8.81901"
                        zFract="0.35860287"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.70416"
                        xFract="0.05796363"
                        y3="1.98981"
                        yFract="0.23163856"
                        z3="6.74756"
                        zFract="0.27437257"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.25599"
                        xFract="0.67960005"
                        y3="4.26685"
                        yFract="0.49671424"
                        z3="4.64619"
                        zFract="0.18892564"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.4517"
                        xFract="0.9426581"
                        y3="4.11883"
                        yFract="0.47948288"
                        z3="5.07562"
                        zFract="0.20638733"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.80893"
                        xFract="0.80743185"
                        y3="2.02462"
                        yFract="0.23569087"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.29039"
                        xFract="0.68243172"
                        y3="4.17215"
                        yFract="0.48568999"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.32747"
                        xFract="0.93243198"
                        y3="4.17215"
                        yFract="0.48568999"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.7218"
                        xFract="0.80025966"
                        y3="1.99144"
                        yFract="0.23182831"
                        z3="6.32377"
                        zFract="0.25714021"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="11.36712"
                        xFract="0.93569581"
                        y3="8.54153"
                        yFract="0.99434"
                        z3="8.15949"
                        zFract="0.33178515"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.3510"
                        xFract="0.68742089"
                        y3="8.51502"
                        yFract="0.99125391"
                        z3="7.94293"
                        zFract="0.32297928"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.57846"
                        xFract="0.87077648"
                        y3="5.98252"
                        yFract="0.6964395"
                        z3="8.94433"
                        zFract="0.3636987"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.21624"
                        xFract="0.182432"
                        y3="8.46723"
                        yFract="0.98569056"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.77186"
                        xFract="0.55743241"
                        y3="6.31969"
                        yFract="0.73569027"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.73478"
                        xFract="0.30743214"
                        y3="6.31969"
                        yFract="0.73569027"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.21946"
                        xFract="0.18269706"
                        y3="8.41365"
                        yFract="0.97945318"
                        z3="4.78984"
                        zFract="0.1947668"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.16479"
                        xFract="0.17819685"
                        y3="4.19978"
                        yFract="0.48890646"
                        z3="5.00285"
                        zFract="0.20342832"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.39186"
                        xFract="0.44383633"
                        y3="4.37473"
                        yFract="0.50927281"
                        z3="4.5344"
                        zFract="0.18437998"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.73478"
                        xFract="0.30743214"
                        y3="2.02462"
                        yFract="0.23569087"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.21624"
                        xFract="0.182432"
                        y3="4.17215"
                        yFract="0.48568999"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.25332"
                        xFract="0.43243227"
                        y3="4.17215"
                        yFract="0.48568999"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.87737"
                        xFract="0.31916958"
                        y3="1.93619"
                        yFract="0.22539652"
                        z3="6.2629"
                        zFract="0.25466509"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.60513"
                        xFract="0.46139186"
                        y3="8.28303"
                        yFract="0.96424739"
                        z3="4.69611"
                        zFract="0.19095551"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.22854"
                        xFract="0.43039248"
                        y3="4.34749"
                        yFract="0.50610174"
                        z3="7.66007"
                        zFract="0.31147749"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.80551"
                        xFract="0.56020234"
                        y3="1.76126"
                        yFract="0.2050325"
                        z3="6.24168"
                        zFract="0.25380223"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.07606"
                        xFract="0.17089295"
                        y3="4.22383"
                        yFract="0.49170618"
                        z3="7.50237"
                        zFract="0.30506502"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="9.87314"
                        xFract="0.81271736"
                        y3="6.35889"
                        yFract="0.74025364"
                        z3="6.40912"
                        zFract="0.26061076"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.32747"
                        xFract="0.93243198"
                        y3="8.46723"
                        yFract="0.98569056"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="0.6977"
                        xFract="0.05743187"
                        y3="6.31969"
                        yFract="0.73569027"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="3.1620"
                        xFract="0.26028318"
                        y3="5.89872"
                        yFract="0.68668415"
                        z3="8.87607"
                        zFract="0.36092308"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="2.17998"
                        xFract="0.17944723"
                        y3="0.00273"
                        yFract="0.00031781"
                        z3="8.17442"
                        zFract="0.33239224"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.19309"
                        xFract="0.42747438"
                        y3="0.01673"
                        yFract="0.00194758"
                        z3="7.93615"
                        zFract="0.32270359"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="0.77296"
                        xFract="0.06362697"
                        y3="5.51952"
                        yFract="0.64254056"
                        z3="9.05904"
                        zFract="0.36836309"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="6.8099"
                        xFract="0.56056371"
                        y3="6.55857"
                        yFract="0.76349887"
                        z3="5.95677"
                        zFract="0.24221708"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.88815"
                        xFract="0.32005694"
                        y3="1.88797"
                        yFract="0.21978312"
                        z3="8.97357"
                        zFract="0.36488767"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="0.8185"
                        xFract="0.06737564"
                        y3="2.9592"
                        yFract="0.34448757"
                        z3="9.1416"
                        zFract="0.37172019"/>
                  <atom elementType="O"
                        id="a49"
                        x3="9.90157"
                        xFract="0.8150576"
                        y3="5.13271"
                        yFract="0.59751108"
                        z3="5.01678"
                        zFract="0.20399475"/>
                  <atom elementType="O"
                        id="a50"
                        x3="9.85012"
                        xFract="0.81082245"
                        y3="7.44794"
                        yFract="0.86703256"
                        z3="7.94442"
                        zFract="0.32303987"/>
                  <atom elementType="O"
                        id="a51"
                        x3="6.81381"
                        xFract="0.56088556"
                        y3="0.94771"
                        yFract="0.11032519"
                        z3="7.96514"
                        zFract="0.3238824"/>
                  <atom elementType="O"
                        id="a52"
                        x3="9.6799"
                        xFract="0.79681062"
                        y3="0.7830"
                        yFract="0.09115091"
                        z3="4.92179"
                        zFract="0.20013222"/>
                  <atom elementType="O"
                        id="a53"
                        x3="3.75652"
                        xFract="0.30922169"
                        y3="3.21462"
                        yFract="0.37422163"
                        z3="7.61174"
                        zFract="0.30951227"/>
                  <atom elementType="O"
                        id="a54"
                        x3="0.76415"
                        xFract="0.06290177"
                        y3="2.9552"
                        yFract="0.34402192"
                        z3="5.15986"
                        zFract="0.20981274"/>
                  <atom elementType="O"
                        id="a55"
                        x3="3.89061"
                        xFract="0.32025944"
                        y3="0.72081"
                        yFract="0.08391122"
                        z3="4.87699"
                        zFract="0.19831054"/>
                  <atom elementType="O"
                        id="a56"
                        x3="3.73478"
                        xFract="0.30743214"
                        y3="3.09839"
                        yFract="0.36069101"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a57"
                        x3="0.68224"
                        xFract="0.05615927"
                        y3="1.09432"
                        yFract="0.12739242"
                        z3="8.41412"
                        zFract="0.34213904"/>
                  <atom elementType="O"
                        id="a58"
                        x3="3.69291"
                        xFract="0.30398557"
                        y3="7.51944"
                        yFract="0.87535605"
                        z3="7.95869"
                        zFract="0.32362012"/>
                  <atom elementType="O"
                        id="a59"
                        x3="0.6977"
                        xFract="0.05743187"
                        y3="5.24592"
                        yFract="0.61069013"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a60"
                        x3="0.68497"
                        xFract="0.05638399"
                        y3="7.35137"
                        yFract="0.85579062"
                        z3="5.11493"
                        zFract="0.20798577"/>
                  <atom elementType="O"
                        id="a61"
                        x3="3.7313"
                        xFract="0.30714568"
                        y3="5.21093"
                        yFract="0.60661686"
                        z3="5.0111"
                        zFract="0.20376379"/>
                  <atom elementType="O"
                        id="a62"
                        x3="3.73478"
                        xFract="0.30743214"
                        y3="7.39346"
                        yFract="0.86069041"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a63"
                        x3="9.77758"
                        xFract="0.80485124"
                        y3="3.20896"
                        yFract="0.37356273"
                        z3="7.76736"
                        zFract="0.31584017"/>
                  <atom elementType="O"
                        id="a64"
                        x3="6.77186"
                        xFract="0.55743241"
                        y3="0.95085"
                        yFract="0.11069073"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a65"
                        x3="6.77591"
                        xFract="0.55776579"
                        y3="3.14708"
                        yFract="0.36635913"
                        z3="4.98975"
                        zFract="0.20289564"/>
                  <atom elementType="O"
                        id="a66"
                        x3="9.80893"
                        xFract="0.80743185"
                        y3="3.09839"
                        yFract="0.36069101"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a67"
                        x3="6.7773"
                        xFract="0.5578802"
                        y3="5.36714"
                        yFract="0.62480164"
                        z3="7.55015"
                        zFract="0.30700787"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a54" order="S"/>
                  <bond atomRefs2="a2 a62" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a3 a58" order="S"/>
                  <bond atomRefs2="a3 a61" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a49" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a46" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a60" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a67" order="S"/>
                  <bond atomRefs2="a10 a64" order="S"/>
                  <bond atomRefs2="a10 a65" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a63" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a63" order="S"/>
                  <bond atomRefs2="a12 a67" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a63" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a51" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a15 a57" order="S"/>
                  <bond atomRefs2="a15 a54" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a65" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a18 a66" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a20 a66" order="S"/>
                  <bond atomRefs2="a21 a63" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a62" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a28 a60" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a29 a61" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
                  <bond atomRefs2="a30 a65" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a35 a46" order="S"/>
                  <bond atomRefs2="a36 a53" order="S"/>
                  <bond atomRefs2="a36 a67" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a65" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a41 a60" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a57" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a51" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a47 a53" order="S"/>
                  <bond atomRefs2="a48 a57" order="S"/>
               </bondArray>
               <formula concise="Cu48O19">
                  <atomArray count="48 19" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3354.196600000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.19O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67/rA:67CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O4O3OO4O3OO3O3OOO3O4O3O4O1O4O3O4/rB:;;;;;s4;;;;;;;s12;;;s13;;s16;;s11;;s9;s13;;s7;;;;s26;;;s30;;s7s26;s14;;s8s29;s24;s6;;s3s38;;;s8s38s42;s7s26s35;s43s44;s15s38s45;s5s16s17s39;s22s23s24s39;s14s37s44;s18s21;s34s36s38s47;s1s15s29;s31s34;s31s32s33;s15s43s48;s3s42;s32s41;s8s28s41;s3s27s29s30;s2s25s27;s11s12s13s21;s10;s10s16s30s37;s18s19s20;s9s12s36s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
