<?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">2022-08-03T18:55:55.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.60407997</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">6.074153507060773</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="3.02905654"
                        xFract="0.24249595"
                        y3="0.85745129"
                        yFract="0.18224183"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="7.83109651"
                        xFract="0.57582928"
                        y3="2.81787592"
                        yFract="0.5989085"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.91028051"
                        xFract="0.57582928"
                        y3="0.46536638"
                        yFract="0.0989085"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.87068851"
                        xFract="0.57582928"
                        y3="1.64162115"
                        yFract="0.3489085"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.98946454"
                        xFract="0.24249595"
                        y3="2.03370606"
                        yFract="0.43224183"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.7915045"
                        xFract="0.57582928"
                        y3="3.99413069"
                        yFract="0.8489085"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="5.91028053"
                        xFract="0.24249595"
                        y3="4.38621559"
                        yFract="0.93224183"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="3.02905654"
                        xFract="0.24249595"
                        y3="0.85745129"
                        yFract="0.18224183"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.75191248"
                        xFract="0.90916261"
                        y3="1.24953624"
                        yFract="0.26557517"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="10.71232048"
                        xFract="0.90916261"
                        y3="2.42579101"
                        yFract="0.51557517"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="4.94987253"
                        xFract="0.24249595"
                        y3="3.20996082"
                        yFract="0.68224183"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.79150448"
                        xFract="0.90916261"
                        y3="0.07328147"
                        yFract="0.01557517"
                        z3="15.150928"
                        zFract="0.47488544"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="5.91028051"
                        xFract="0.57582928"
                        y3="0.46536638"
                        yFract="0.0989085"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="10.71232048"
                        xFract="0.90916261"
                        y3="2.42579101"
                        yFract="0.51557517"
                        z3="15.150928"
                        zFract="0.47488544"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="7.83109651"
                        xFract="0.57582928"
                        y3="2.81787592"
                        yFract="0.5989085"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.67272847"
                        xFract="0.90916261"
                        y3="3.60204578"
                        yFract="0.76557517"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="9.75191248"
                        xFract="0.90916261"
                        y3="1.24953624"
                        yFract="0.26557517"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.79150448"
                        xFract="0.90916261"
                        y3="0.07328147"
                        yFract="0.01557517"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.98946454"
                        xFract="0.24249595"
                        y3="2.03370606"
                        yFract="0.43224183"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="5.91028051"
                        xFract="0.57582928"
                        y3="0.46536638"
                        yFract="0.0989085"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="3.02905654"
                        xFract="0.24249595"
                        y3="0.85745129"
                        yFract="0.18224183"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="8.7915045"
                        xFract="0.57582928"
                        y3="3.99413069"
                        yFract="0.8489085"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.79150448"
                        xFract="0.90916261"
                        y3="0.07328147"
                        yFract="0.01557517"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.91028053"
                        xFract="0.24249595"
                        y3="4.38621559"
                        yFract="0.93224183"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.87068851"
                        xFract="0.57582928"
                        y3="1.64162115"
                        yFract="0.3489085"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.83109651"
                        xFract="0.57582928"
                        y3="2.81787592"
                        yFract="0.5989085"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="10.71232048"
                        xFract="0.90916261"
                        y3="2.42579101"
                        yFract="0.51557517"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.94987253"
                        xFract="0.24249595"
                        y3="3.20996082"
                        yFract="0.68224183"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.94987253"
                        xFract="0.24249595"
                        y3="3.20996082"
                        yFract="0.68224183"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="11.67272847"
                        xFract="0.90916261"
                        y3="3.60204578"
                        yFract="0.76557517"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="O"
                        id="a31"
                        x3="1.58844451"
                        xFract="0.15916261"
                        y3="0.07328147"
                        yFract="0.01557517"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="O"
                        id="a32"
                        x3="4.46966852"
                        xFract="0.32582928"
                        y3="1.64162115"
                        yFract="0.3489085"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="O"
                        id="a33"
                        x3="6.39048451"
                        xFract="0.32582928"
                        y3="3.99413069"
                        yFract="0.8489085"
                        z3="9.01382822"
                        zFract="0.28252631"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
               </bondArray>
               <formula concise="Cu30O3">
                  <atomArray count="30 3" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1954.3782000000008</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/30Cu.3O">
                  <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/rA:33CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO1O3O3/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s1;s8s11s13;s2s7s29;/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">348.0000</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">30 3</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 7 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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3120">-22.1709 -21.0414 -19.8462 -11.1223 -9.6375 -9.1486 -9.0458 -8.9213 -8.6271 -8.5125 -8.0815 -7.9971 -7.8956 -7.7812 -7.7106 -7.5947 -7.3914 -7.3636 -7.2943 -7.2814 -7.1543 -7.1349 -7.1003 -7.0767 -7.0670 -6.9625 -6.8779 -6.8698 -6.8213 -6.7264 -6.6908 -6.6667 -6.5807 -6.5695 -6.5533 -6.5193 -6.4579 -6.4291 -6.4092 -6.3421 -6.3232 -6.2910 -6.2908 -6.2766 -6.2170 -6.2003 -6.1390 -6.1251 -6.1007 -6.0922 -6.0417 -6.0148 -6.0052 -5.9598 -5.9452 -5.9370 -5.9346 -5.9108 -5.8942 -5.8258 -5.8061 -5.7979 -5.7731 -5.7070 -5.6974 -5.6859 -5.6759 -5.6528 -5.6345 -5.5783 -5.5515 -5.5364 -5.5149 -5.4803 -5.4615 -5.4576 -5.4447 -5.4389 -5.4298 -5.3928 -5.3655 -5.3431 -5.3345 -5.3117 -5.3045 -5.2602 -5.2454 -5.2228 -5.2210 -5.1903 -5.1792 -5.1736 -5.1660 -5.1503 -5.1495 -5.1074 -5.0910 -5.0654 -5.0412 -5.0379 -5.0296 -5.0249 -5.0034 -4.9885 -4.9841 -4.9595 -4.9419 -4.9291 -4.9118 -4.9075 -4.8891 -4.8645 -4.8546 -4.8503 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-0.907089 -0.447138 0.037739 -0.030814 0.649925 -0.085274 0.036916 0.531932 0.264396 0.307522 0.599795 -0.002552 0.010528 0.000522 -0.609199 0.497409 -1.104791 0.573658 -0.468389 1.109888 0.005325 -0.004348 -0.005617 0.003036 -0.002479 0.008907 -0.248452 -0.320672 0.600075 0.008537 -0.006970 -0.005766 0.023449 -0.019146 0.004387 -0.005307 -0.018527 -0.002029 0.001261 -0.001030 0.010545 0.017091 0.008905 -0.002029 0.001421 -0.001160 0.014312 0.006987 -0.007394 -0.014237 -0.002863 0.002338 -0.005736 -0.006098 -0.001603 0.003700 0.008642 -0.005367 -0.014237 0.019737 -0.001282 -0.002185 -0.007923 0.006469 -0.007334 0.005203 -0.019081 -0.002185 -0.006906 0.005638 0.025637 -0.004039 0.003298 -0.027171 0.130635 -0.106663 -1.161244 0.000351 0.006295 0.003700 -0.029658 0.024215 -0.937516 -0.336206 0.274511 0.878223 -0.009858 0.001760 -0.002278 0.891439 0.191059 -0.447014 -0.053193 0.076219 0.532225 -0.593706 0.484759 -0.778458 -0.008911 -0.911640 -0.447014 0.037950 -0.030986 0.649684 -0.085317 0.036874 0.532225 0.264503 0.307566 0.600075 -0.003696 0.009307 -0.002278 -0.609498 0.497653 -1.108771 0.573677 -0.468405 1.110452 0.017893 -0.014609 -0.011770 0.002854 -0.002330 0.014012 -0.248520 -0.320912 0.600214 0.007189 -0.005870 -0.001872 0.022333 -0.018235 0.000072 0.000365 -0.006012 -0.001062 0.000359 -0.000293 0.004545 0.005963 0.000844 -0.001062 0.010396 -0.008488 0.020323 0.004862 -0.007530 -0.011183 0.007777 -0.006350 -0.004100 -0.002162 -0.006219 -0.002541 0.008351 -0.003258 -0.011183 -0.001805 -0.002828 -0.000365 0.005153 -0.004207 -0.008879 0.002410 0.002334 -0.000365 -0.000224 0.000183 0.016915 -0.011365 0.009280 -0.011572 0.128630 -0.105026 -1.165023 0.005661 0.003362 -0.002541 -0.030025 0.024515 -0.935994 -0.336005 0.274347 0.878544 -0.007466 0.002070 -0.002647 0.895869 0.193283 -0.447723 -0.053111 0.076209 0.532292 -0.593043 0.484217 -0.779593 -0.010204 -0.916425 -0.447723 0.038167 -0.031163 0.649516 -0.085291 0.036797 0.532292 0.264725 0.307681 0.600214 -0.003521 0.006902 -0.002647 -0.608933 0.497191 -1.110053 0.573722 -0.468442 1.110343 0.010980 -0.008965 -0.007488 -0.001237 0.001010 0.010347</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">-116.59292194</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-116.58799821</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-116.59046007</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-3.0045</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4751643E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.60407997</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">6.074153507060773</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="3.02906"
                        xFract="0.24249642"
                        y3="0.85745"
                        yFract="0.18224156"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="7.60758"
                        xFract="0.53704051"
                        y3="3.00038"
                        yFract="0.63769773"
                        z3="8.69254"
                        zFract="0.27245596"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.91936"
                        xFract="0.57740432"
                        y3="0.45796"
                        yFract="0.09733436"
                        z3="8.40394"
                        zFract="0.26341018"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="5.3202"
                        xFract="0.33817059"
                        y3="2.53814"
                        yFract="0.53945371"
                        z3="9.6534"
                        zFract="0.30257283"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.94674"
                        xFract="0.06154404"
                        y3="2.88509"
                        yFract="0.61319411"
                        z3="9.40741"
                        zFract="0.2948626"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.76137"
                        xFract="0.33817067"
                        y3="0.62897"
                        yFract="0.13368065"
                        z3="9.6534"
                        zFract="0.30257283"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="1.27094"
                        xFract="0.10406396"
                        y3="0.33252"
                        yFract="0.07067346"
                        z3="9.44212"
                        zFract="0.29595054"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="2.32125"
                        xFract="0.09592556"
                        y3="1.71461"
                        yFract="0.36442148"
                        z3="11.57669"
                        zFract="0.36285576"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="-0.02636"
                        xFract="-0.12106597"
                        y3="1.39176"
                        yFract="0.29580326"
                        z3="11.20307"
                        zFract="0.35114515"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="10.13131"
                        xFract="0.81994991"
                        y3="2.76357"
                        yFract="0.58736638"
                        z3="9.09445"
                        zFract="0.28505329"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.96847"
                        xFract="0.09592508"
                        y3="3.73204"
                        yFract="0.79320401"
                        z3="11.57669"
                        zFract="0.36285576"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.2071"
                        xFract="0.60210925"
                        y3="1.74452"
                        yFract="0.37077852"
                        z3="10.9068"
                        zFract="0.34185896"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="5.02381"
                        xFract="0.42199323"
                        y3="1.18917"
                        yFract="0.25274499"
                        z3="11.83318"
                        zFract="0.3708951"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="8.75797"
                        xFract="0.60211011"
                        y3="3.64393"
                        yFract="0.7744772"
                        z3="10.9068"
                        zFract="0.34185896"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="6.38852"
                        xFract="0.32548876"
                        y3="3.99573"
                        yFract="0.84924842"
                        z3="11.34822"
                        zFract="0.35569468"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.08833"
                        xFract="0.80774723"
                        y3="4.07921"
                        yFract="0.86699117"
                        z3="11.0963"
                        zFract="0.34779858"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="9.75191"
                        xFract="0.90916203"
                        y3="1.24954"
                        yFract="0.26557597"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.34434"
                        xFract="0.81994971"
                        y3="0.57499"
                        yFract="0.12220779"
                        z3="9.09445"
                        zFract="0.28505329"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.98946"
                        xFract="0.24249514"
                        y3="2.03371"
                        yFract="0.43224267"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="5.91028"
                        xFract="0.57582892"
                        y3="0.46537"
                        yFract="0.09890927"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="2.72557"
                        xFract="0.18029069"
                        y3="1.21745"
                        yFract="0.25875559"
                        z3="7.47454"
                        zFract="0.23427939"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="8.7915"
                        xFract="0.57582887"
                        y3="3.99413"
                        yFract="0.84890835"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.7915"
                        xFract="0.90916227"
                        y3="0.07328"
                        yFract="0.01557486"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.91028"
                        xFract="0.24249552"
                        y3="4.38622"
                        yFract="0.93224277"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.87069"
                        xFract="0.57582953"
                        y3="1.64162"
                        yFract="0.34890826"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.8311"
                        xFract="0.5758293"
                        y3="2.81788"
                        yFract="0.59890937"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="10.71232"
                        xFract="0.90916265"
                        y3="2.42579"
                        yFract="0.51557496"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.94987"
                        xFract="0.24249576"
                        y3="3.20996"
                        yFract="0.68224165"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.53645"
                        xFract="0.18029035"
                        y3="3.43532"
                        yFract="0.73013944"
                        z3="7.47454"
                        zFract="0.23427939"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="11.67273"
                        xFract="0.90916241"
                        y3="3.60205"
                        yFract="0.76557607"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="O"
                        id="a31"
                        x3="1.58844"
                        xFract="0.15916227"
                        y3="0.07328"
                        yFract="0.01557486"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="O"
                        id="a32"
                        x3="3.73625"
                        xFract="0.19855418"
                        y3="2.24045"
                        yFract="0.47618298"
                        z3="12.72248"
                        zFract="0.39876901"/>
                  <atom elementType="O"
                        id="a33"
                        x3="6.97154"
                        xFract="0.42666419"
                        y3="3.5197"
                        yFract="0.74807348"
                        z3="6.86289"
                        zFract="0.21510805"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
               </bondArray>
               <formula concise="Cu30O3">
                  <atomArray count="30 3" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1954.3782000000008</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/30Cu.3O">
                  <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/rA:33CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO1O3O4/rB:;;s2s3;s4;s3s4s5;s6;s5s6;s7s8;s2;s4s5s8;s2s4;s4s6s12;s2s10s12;s4s11s12s14;s10s14;s10;s2s3s12s17;;;s5s6s7s19;;;;s3;;;;s4s5s19s24;s10;s1;s8s11s13;s2s22s24s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
