<?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">2022-08-04T00:48:54.000</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">6.074153507141149</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.158932534</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">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.54305337"
                        xFract="0.13904118"
                        y3="1.47906474"
                        yFract="0.28117117"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.65428372"
                        xFract="0.72237452"
                        y3="4.98597892"
                        yFract="0.94783784"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.61720687"
                        xFract="0.63904118"
                        y3="1.47906474"
                        yFract="0.28117117"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.13574534"
                        xFract="0.72237452"
                        y3="2.3557933"
                        yFract="0.44783784"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="13.17282209"
                        xFract="0.97237452"
                        y3="2.3557933"
                        yFract="0.44783784"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.65428372"
                        xFract="0.72237452"
                        y3="4.98597892"
                        yFract="0.94783784"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.69136047"
                        xFract="0.97237452"
                        y3="4.98597892"
                        yFract="0.94783784"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.172822"
                        xFract="0.88904118"
                        y3="4.10925036"
                        yFract="0.78117117"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="10.13574525"
                        xFract="0.63904118"
                        y3="4.10925036"
                        yFract="0.78117117"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.65428363"
                        xFract="0.88904118"
                        y3="1.47906474"
                        yFract="0.28117117"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.61720687"
                        xFract="0.63904118"
                        y3="1.47906474"
                        yFract="0.28117117"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.09866853"
                        xFract="0.55570785"
                        y3="0.60233618"
                        yFract="0.1145045"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.6172069"
                        xFract="0.55570785"
                        y3="3.2325218"
                        yFract="0.6145045"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.65428366"
                        xFract="0.80570785"
                        y3="3.2325218"
                        yFract="0.6145045"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="10.13574528"
                        xFract="0.80570785"
                        y3="0.60233618"
                        yFract="0.1145045"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.65428363"
                        xFract="0.88904118"
                        y3="1.47906474"
                        yFract="0.28117117"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.13574534"
                        xFract="0.72237452"
                        y3="2.3557933"
                        yFract="0.44783784"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.13574525"
                        xFract="0.63904118"
                        y3="4.10925036"
                        yFract="0.78117117"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.69136047"
                        xFract="0.97237452"
                        y3="4.98597892"
                        yFract="0.94783784"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.172822"
                        xFract="0.88904118"
                        y3="4.10925036"
                        yFract="0.78117117"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.17282209"
                        xFract="0.97237452"
                        y3="2.3557933"
                        yFract="0.44783784"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.06159177"
                        xFract="0.30570785"
                        y3="0.60233618"
                        yFract="0.1145045"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="1.02451502"
                        xFract="0.05570785"
                        y3="0.60233618"
                        yFract="0.1145045"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.5430534"
                        xFract="0.05570785"
                        y3="3.2325218"
                        yFract="0.6145045"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.58013015"
                        xFract="0.30570785"
                        y3="3.2325218"
                        yFract="0.6145045"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.06159174"
                        xFract="0.13904118"
                        y3="4.10925036"
                        yFract="0.78117117"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.58013012"
                        xFract="0.38904118"
                        y3="1.47906474"
                        yFract="0.28117117"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.06159183"
                        xFract="0.22237452"
                        y3="2.3557933"
                        yFract="0.44783784"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.06159174"
                        xFract="0.13904118"
                        y3="4.10925036"
                        yFract="0.78117117"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.54305337"
                        xFract="0.13904118"
                        y3="1.47906474"
                        yFract="0.28117117"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.0986685"
                        xFract="0.38904118"
                        y3="4.10925036"
                        yFract="0.78117117"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.58013021"
                        xFract="0.22237452"
                        y3="4.98597892"
                        yFract="0.94783784"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.0986685"
                        xFract="0.38904118"
                        y3="4.10925036"
                        yFract="0.78117117"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.61720696"
                        xFract="0.47237452"
                        y3="4.98597892"
                        yFract="0.94783784"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.58013021"
                        xFract="0.22237452"
                        y3="4.98597892"
                        yFract="0.94783784"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.09866859"
                        xFract="0.47237452"
                        y3="2.3557933"
                        yFract="0.44783784"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.61720696"
                        xFract="0.47237452"
                        y3="4.98597892"
                        yFract="0.94783784"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.06159183"
                        xFract="0.22237452"
                        y3="2.3557933"
                        yFract="0.44783784"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.09866859"
                        xFract="0.47237452"
                        y3="2.3557933"
                        yFract="0.44783784"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.58013012"
                        xFract="0.38904118"
                        y3="1.47906474"
                        yFract="0.28117117"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="O"
                        id="a41"
                        x3="13.172822"
                        xFract="0.88904118"
                        y3="4.10925036"
                        yFract="0.78117117"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="O"
                        id="a42"
                        x3="1.02451502"
                        xFract="0.05570785"
                        y3="0.60233618"
                        yFract="0.1145045"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="O"
                        id="a43"
                        x3="4.06159183"
                        xFract="0.22237452"
                        y3="2.3557933"
                        yFract="0.44783784"
                        z3="3.23988146"
                        zFract="0.11505697"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a1 a42" order="S"/>
                  <bond atomRefs2="a2 a41" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
               </bondArray>
               <formula concise="Cu40O3">
                  <atomArray count="40 3" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2589.8382</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu.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;34;35;36;37;38;39;40;41;42;43/rA:43CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s19s20s21;s1;s1s27s28s29;/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">458.0000</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">40 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">3 6 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="8">1 2 3 4 5 6 7 8</array>
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-0.017530 0.102989 -0.006037 0.045517 0.102989 -0.751136 0.433668 0.632659 -0.144169 0.083236 -0.575517 -0.133451 -0.025059 0.762003 1.078561 0.769176 0.788905 -0.416176 0.240279 -0.468120 -0.126846 -1.318649 0.788905 0.120308 0.056234 0.084275 -0.178084 0.102817 0.008795 -0.234493 0.135385 0.026608 0.011454 -0.132307 0.084275 0.070431 0.032972 -0.067618 1.473047 -0.850464 0.445848 0.485749 -0.280447 0.376764 0.141398 0.721073 0.172088 0.006661 -0.077481 -0.067618 0.390689 -0.225564 0.916080 0.538181 -0.310719 -1.632035 -0.109408 0.063167 0.087268 -0.162453 0.022860 0.014314 -0.109006 0.062935 -0.103444 -0.101024 0.129259 0.014314 0.205868 -0.163354 -0.823810 0.197833 -0.114219 0.018271 0.244403 -0.096610 -0.823810 -0.045868 0.026482 -0.211821 0.277354 -0.160131 -0.348831 0.462862 -0.267233 -0.061101 -0.646439 0.373222 -1.144393</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">-150.07615233</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-150.06936790</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-150.07276012</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.2184</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6529622E-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">6.074153507141149</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.158932534</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">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.54305"
                        xFract="0.13904113"
                        y3="1.47906"
                        yFract="0.28117027"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.65428"
                        xFract="0.72237416"
                        y3="4.98598"
                        yFract="0.94783805"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.61721"
                        xFract="0.63904166"
                        y3="1.47906"
                        yFract="0.28117027"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="9.88095"
                        xFract="0.69440952"
                        y3="2.5029"
                        yFract="0.47580292"
                        z3="9.25707"
                        zFract="0.32874364"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="12.83777"
                        xFract="0.92229849"
                        y3="2.82914"
                        yFract="0.53782136"
                        z3="9.91989"
                        zFract="0.35228218"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.71492"
                        xFract="0.72902966"
                        y3="4.95097"
                        yFract="0.94118262"
                        z3="9.21517"
                        zFract="0.32725566"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.11391"
                        xFract="0.92229894"
                        y3="5.03947"
                        yFract="0.95800653"
                        z3="9.91989"
                        zFract="0.35228218"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.40209"
                        xFract="0.91420453"
                        y3="3.97688"
                        yFract="0.75600748"
                        z3="7.6020"
                        zFract="0.26996762"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.21825"
                        xFract="0.52658153"
                        y3="4.88642"
                        yFract="0.92891162"
                        z3="9.00177"
                        zFract="0.31967725"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.78824"
                        xFract="0.90374375"
                        y3="1.40172"
                        yFract="0.26646789"
                        z3="8.19715"
                        zFract="0.29110301"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="7.48541"
                        xFract="0.52658168"
                        y3="1.88505"
                        yFract="0.35834923"
                        z3="9.00177"
                        zFract="0.31967725"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="6.97793"
                        xFract="0.54245645"
                        y3="0.67204"
                        yFract="0.12775524"
                        z3="6.92061"
                        zFract="0.24576961"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.36301"
                        xFract="0.52780867"
                        y3="3.37928"
                        yFract="0.64240333"
                        z3="6.97994"
                        zFract="0.24787658"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="10.9149"
                        xFract="0.72908596"
                        y3="3.56411"
                        yFract="0.67753963"
                        z3="7.15284"
                        zFract="0.25401673"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.47889"
                        xFract="0.72908586"
                        y3="1.07687"
                        yFract="0.20471369"
                        z3="7.15284"
                        zFract="0.25401673"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.65428"
                        xFract="0.88904111"
                        y3="1.47906"
                        yFract="0.28117027"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.13575"
                        xFract="0.72237506"
                        y3="2.35579"
                        yFract="0.44783721"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.13575"
                        xFract="0.63904159"
                        y3="4.10925"
                        yFract="0.7811711"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.69136"
                        xFract="0.97237443"
                        y3="4.98598"
                        yFract="0.94783805"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.17282"
                        xFract="0.88904103"
                        y3="4.10925"
                        yFract="0.7811711"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.17282"
                        xFract="0.9723745"
                        y3="2.35579"
                        yFract="0.44783721"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.03925"
                        xFract="0.31044036"
                        y3="0.46406"
                        yFract="0.08821811"
                        z3="6.87192"
                        zFract="0.2440405"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="1.26627"
                        xFract="0.08224153"
                        y3="0.46276"
                        yFract="0.08797098"
                        z3="6.79905"
                        zFract="0.24145269"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.27339"
                        xFract="0.13586578"
                        y3="2.81086"
                        yFract="0.53434632"
                        z3="7.18477"
                        zFract="0.25515065"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.68871"
                        xFract="0.31044029"
                        y3="3.32101"
                        yFract="0.63132616"
                        z3="6.87192"
                        zFract="0.2440405"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.13967"
                        xFract="0.13397243"
                        y3="4.35114"
                        yFract="0.82715455"
                        z3="8.85024"
                        zFract="0.314296"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.58013"
                        xFract="0.3890414"
                        y3="1.47906"
                        yFract="0.28117027"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.06159"
                        xFract="0.22237453"
                        y3="2.35579"
                        yFract="0.44783721"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.06159"
                        xFract="0.13904105"
                        y3="4.10925"
                        yFract="0.7811711"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.37261"
                        xFract="0.13397253"
                        y3="1.2905"
                        yFract="0.24532489"
                        z3="8.85024"
                        zFract="0.314296"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.09867"
                        xFract="0.38904132"
                        y3="4.10925"
                        yFract="0.7811711"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.58013"
                        xFract="0.22237445"
                        y3="4.98598"
                        yFract="0.94783805"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="6.82412"
                        xFract="0.35890825"
                        y3="4.26776"
                        yFract="0.81130396"
                        z3="8.83663"
                        zFract="0.31381268"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="4.11331"
                        xFract="0.31084982"
                        y3="0.58372"
                        yFract="0.11096555"
                        z3="10.64861"
                        zFract="0.378161"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="1.56287"
                        xFract="0.11479467"
                        y3="0.29152"
                        yFract="0.05541814"
                        z3="10.90047"
                        zFract="0.38710523"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.62211"
                        xFract="0.31084974"
                        y3="3.19704"
                        yFract="0.60775939"
                        z3="10.64861"
                        zFract="0.378161"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.61721"
                        xFract="0.47237472"
                        y3="4.98598"
                        yFract="0.94783805"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.08819"
                        xFract="0.11553899"
                        y3="2.91779"
                        yFract="0.55467378"
                        z3="10.56263"
                        zFract="0.37510761"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.09867"
                        xFract="0.47237479"
                        y3="2.35579"
                        yFract="0.44783721"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="4.99133"
                        xFract="0.32441756"
                        y3="1.81901"
                        yFract="0.34579499"
                        z3="8.77159"
                        zFract="0.31150293"/>
                  <atom elementType="O"
                        id="a41"
                        x3="13.17282"
                        xFract="0.88904103"
                        y3="4.10925"
                        yFract="0.7811711"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="O"
                        id="a42"
                        x3="1.02452"
                        xFract="0.05570808"
                        y3="0.60234"
                        yFract="0.11450523"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="O"
                        id="a43"
                        x3="4.06159"
                        xFract="0.22237453"
                        y3="2.35579"
                        yFract="0.44783721"
                        z3="3.23988"
                        zFract="0.11505692"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a1 a42" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a41" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
               </bondArray>
               <formula concise="Cu40O3">
                  <atomArray count="40 3" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2589.8382</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu.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;34;35;36;37;38;39;40;41;42;43/rA:43CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1O4/rB:;;;;s5;s5s6;s5s6s7;s4s6;s4s5;s4;s11;s9s11;s2s4s6s8s10s13;s4s10s12s13;;s14s15;;;;;;;s22;s13s24;s24;;s22s24s25;;s23s24;;s25;s9s11s13s25s26;s30;s30s34;s26s33;s13;s26s30s34s36;s12s13s25;s11s22s24s25s26s30s34s36;s2s19s20s21;s1;s1s27s28s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
