<?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">2022-08-03T18:36:34.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">6.074153507</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">4.295075135</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="0.74428237"
                        xFract="0.12253269"
                        y3="2.06275936"
                        yFract="0.48026153"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.78135912"
                        xFract="0.62253269"
                        y3="2.06275936"
                        yFract="0.48026153"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.26282075"
                        xFract="0.37253269"
                        y3="4.21029692"
                        yFract="0.98026153"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="5.2998975"
                        xFract="0.87253269"
                        y3="4.21029692"
                        yFract="0.98026153"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="0.74428237"
                        xFract="0.12253269"
                        y3="2.06275936"
                        yFract="0.48026153"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="0.74428237"
                        xFract="0.12253269"
                        y3="2.06275936"
                        yFract="0.48026153"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.26282075"
                        xFract="0.37253269"
                        y3="4.21029692"
                        yFract="0.98026153"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.2998975"
                        xFract="0.87253269"
                        y3="4.21029692"
                        yFract="0.98026153"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.78135912"
                        xFract="0.62253269"
                        y3="2.06275936"
                        yFract="0.48026153"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.26282075"
                        xFract="0.37253269"
                        y3="4.21029692"
                        yFract="0.98026153"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.2998975"
                        xFract="0.87253269"
                        y3="4.21029692"
                        yFract="0.98026153"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.78135912"
                        xFract="0.62253269"
                        y3="2.06275936"
                        yFract="0.48026153"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.78135912"
                        xFract="0.62253269"
                        y3="3.13652814"
                        yFract="0.73026153"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="O"
                        id="a14"
                        x3="3.78135912"
                        xFract="0.62253269"
                        y3="0.98899057"
                        yFract="0.23026153"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.74428237"
                        xFract="0.12253269"
                        y3="0.98899057"
                        yFract="0.23026153"
                        z3="8.07415357"
                        zFract="0.32831516"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
               </bondArray>
               <formula concise="Cu12O3">
                  <atomArray count="12 3" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">810.5502000000002</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/12Cu.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/rA:15CuCuCuCuCuCuCuCuCuCuCuCuO4OO/rB:;;;;;;;;;;;s2s3s4s12;s9s12;s5s6;/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">150.0000</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">12 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">5 8 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="1440">-21.8116 -21.4124 -20.6684 -9.2493 -9.0735 -8.3557 -8.2167 -7.9633 -7.6837 -7.5848 -7.2682 -7.1694 -7.0369 -6.3035 -5.5595 -5.4235 -5.3863 -5.2536 -5.2487 -5.1347 -5.0766 -5.0244 -5.0087 -4.8614 -4.8472 -4.8135 -4.7714 -4.6768 -4.5879 -4.5468 -4.4808 -4.4751 -4.4430 -4.3671 -4.3479 -4.2923 -4.2904 -4.2152 -4.1253 -4.1114 -4.1106 -4.0762 -4.0248 -4.0158 -3.9804 -3.9504 -3.9448 -3.9200 -3.8973 -3.8710 -3.8559 -3.8418 -3.7268 -3.6907 -3.6207 -3.5855 -3.5632 -3.5248 -3.4791 -3.4605 -3.4503 -3.3781 -3.3198 -3.3154 -3.2969 -3.2481 -3.2320 -3.1979 -3.1751 -2.9908 -2.9440 -2.8173 -2.7301 -2.7037 -2.4916 -1.7386 -1.4354 -1.3378 -0.6307 -0.0573 0.0713 0.2981 0.9679 1.5819 1.6659 1.8985 1.9336 2.2131 2.8883 2.9643 3.3473 4.0055 4.2623 4.5573 4.7585 4.9681 -21.7830 -21.4440 -20.6676 -9.1203 -8.9979 -8.4075 -8.2706 -8.0523 -7.7246 -7.4958 -7.3935 -7.2536 -6.9225 -6.2574 -5.6772 -5.4336 -5.3290 -5.2615 -5.2228 -5.1106 -5.0930 -5.0429 -4.9999 -4.8678 -4.8029 -4.7816 -4.7361 -4.6548 -4.5835 -4.5400 -4.5236 -4.4863 -4.4199 -4.3701 -4.3562 -4.3214 -4.2556 -4.2365 -4.1375 -4.1151 -4.1094 -4.0837 -4.0444 -4.0141 -3.9934 -3.9815 -3.9465 -3.9073 -3.8891 -3.8593 -3.8340 -3.8026 -3.7796 -3.7395 -3.6724 -3.6358 -3.5673 -3.5574 -3.5388 -3.4680 -3.4542 -3.3995 -3.3213 -3.3044 -3.2718 -3.2626 -3.2288 -3.1859 -3.1107 -3.0584 -2.9373 -2.7813 -2.7167 -2.6940 -2.4628 -2.2651 -1.4976 -0.8631 -0.4072 -0.0749 0.1440 0.4514 1.0030 1.5605 1.8994 2.1533 2.3750 2.4201 3.0197 3.0856 3.4031 3.9183 4.1303 4.2178 4.3688 4.5498 -21.7201 -21.5117 -20.6663 -8.8347 -8.7742 -8.5348 -8.3286 -8.2072 -8.0102 -7.7057 -7.3396 -7.1898 -6.5702 -6.1619 -6.0377 -5.5661 -5.2732 -5.2612 -5.2016 -5.1257 -5.0730 -5.0481 -4.9613 -4.8451 -4.7578 -4.7062 -4.6898 -4.6426 -4.5768 -4.5331 -4.5036 -4.4594 -4.4440 -4.4265 -4.3743 -4.3409 -4.2744 -4.2022 -4.1505 -4.0982 -4.0878 -4.0811 -4.0564 -4.0443 -4.0119 -3.9876 -3.9603 -3.9395 -3.8854 -3.8657 -3.8218 -3.8002 -3.7739 -3.7576 -3.7095 -3.6546 -3.6328 -3.5455 -3.5018 -3.4765 -3.4385 -3.4178 -3.3821 -3.3521 -3.3375 -3.3236 -3.3075 -3.1827 -3.1599 -3.0078 -2.9543 -2.8326 -2.6897 -2.6573 -2.6380 -1.9974 -1.5119 -1.2660 -0.5660 0.3240 0.7696 0.8493 1.3703 2.1481 2.2638 2.4545 2.6095 2.8006 2.9168 3.1448 3.2966 3.4473 3.6543 3.9127 4.0004 4.1209 -21.7991 -21.4163 -20.6667 -9.2007 -9.1099 -8.3090 -8.2224 -8.0944 -7.6818 -7.5750 -7.2505 -7.1298 -6.9742 -6.2652 -5.5201 -5.4202 -5.3976 -5.2711 -5.2390 -5.1417 -5.0541 -5.0189 -4.9754 -4.8921 -4.8541 -4.7960 -4.7246 -4.6913 -4.6320 -4.5708 -4.5280 -4.4725 -4.4135 -4.3658 -4.3039 -4.2976 -4.2888 -4.2121 -4.1378 -4.1176 -4.0854 -4.0838 -4.0393 -4.0380 -3.9878 -3.9714 -3.9296 -3.9221 -3.8847 -3.8624 -3.8302 -3.7834 -3.7648 -3.6854 -3.6487 -3.6165 -3.5635 -3.5577 -3.5329 -3.4553 -3.3974 -3.3456 -3.3339 -3.3253 -3.3061 -3.2435 -3.2236 -3.2088 -3.1965 -3.0897 -2.9692 -2.9131 -2.7706 -2.6242 -2.4511 -1.3820 -1.3376 -1.2815 -0.5775 0.0099 0.0302 0.1809 0.9133 1.2423 1.5824 1.8838 1.9809 2.2972 2.6778 3.0501 3.3416 3.7814 3.8113 4.3725 4.4680 4.6310 -21.7721 -21.4459 -20.6660 -9.1734 -8.9576 -8.3478 -8.2912 -8.1651 -7.7031 -7.5385 -7.3530 -7.1807 -6.8427 -6.2207 -5.6567 -5.4257 -5.3505 -5.2396 -5.2200 -5.1086 -5.0733 -5.0350 -4.9715 -4.8731 -4.7961 -4.7826 -4.7203 -4.6773 -4.6139 -4.5741 -4.5361 -4.4773 -4.4397 -4.3887 -4.3415 -4.3045 -4.2430 -4.2256 -4.1467 -4.1288 -4.1076 -4.0824 -4.0439 -4.0401 -3.9997 -3.9671 -3.9536 -3.9251 -3.8952 -3.8600 -3.8345 -3.7919 -3.7772 -3.7005 -3.6744 -3.6285 -3.5894 -3.5602 -3.5450 -3.4753 -3.4211 -3.3978 -3.3349 -3.3082 -3.2857 -3.2636 -3.2348 -3.2020 -3.1535 -3.0578 -2.9951 -2.9276 -2.7365 -2.5886 -2.3828 -2.1933 -1.2326 -0.7851 -0.4205 -0.1651 0.2190 0.5485 0.7621 1.2767 1.9275 2.1150 2.2901 2.4224 2.7172 3.1581 3.2008 3.5970 3.7650 4.1047 4.3475 4.5132 -21.7131 -21.5090 -20.6648 -9.0071 -8.7978 -8.4554 -8.3320 -8.1890 -7.8963 -7.6736 -7.4260 -7.1138 -6.5093 -6.1200 -5.9858 -5.5447 -5.3004 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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-56.43906943</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-56.43460976</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-56.43683960</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.0749</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3357412E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">6.074153507</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">4.295075135</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="0.74428"
                        xFract="0.1225323"
                        y3="2.06276"
                        yFract="0.48026168"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.78136"
                        xFract="0.62253283"
                        y3="1.64501"
                        yFract="0.38299912"
                        z3="8.67802"
                        zFract="0.35286987"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.25239"
                        xFract="0.37081546"
                        y3="0.00446"
                        yFract="0.0010384"
                        z3="7.49112"
                        zFract="0.30460757"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="5.31033"
                        xFract="0.87425021"
                        y3="0.00446"
                        yFract="0.0010384"
                        z3="7.49112"
                        zFract="0.30460757"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="0.74428"
                        xFract="0.1225323"
                        y3="2.61305"
                        yFract="0.60838284"
                        z3="8.58521"
                        zFract="0.34909599"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="0.74428"
                        xFract="0.1225323"
                        y3="2.37181"
                        yFract="0.55221618"
                        z3="5.89791"
                        zFract="0.23982369"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.00974"
                        xFract="0.3308675"
                        y3="4.04098"
                        yFract="0.94084035"
                        z3="4.47404"
                        zFract="0.18192559"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.55298"
                        xFract="0.91419817"
                        y3="4.04098"
                        yFract="0.94084035"
                        z3="4.47404"
                        zFract="0.18192559"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.78136"
                        xFract="0.62253283"
                        y3="2.06276"
                        yFract="0.48026168"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.26282"
                        xFract="0.37253257"
                        y3="4.2103"
                        yFract="0.98026225"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.2999"
                        xFract="0.8725331"
                        y3="4.2103"
                        yFract="0.98026225"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.78136"
                        xFract="0.62253283"
                        y3="2.01022"
                        yFract="0.46802907"
                        z3="6.10443"
                        zFract="0.2482213"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.78136"
                        xFract="0.62253283"
                        y3="3.21306"
                        yFract="0.74808004"
                        z3="7.58098"
                        zFract="0.3082615"/>
                  <atom elementType="O"
                        id="a14"
                        x3="3.78136"
                        xFract="0.62253283"
                        y3="0.62757"
                        yFract="0.14611386"
                        z3="4.8579"
                        zFract="0.19753429"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.74428"
                        xFract="0.1225323"
                        y3="1.10914"
                        yFract="0.2582353"
                        z3="7.43439"
                        zFract="0.30230078"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
               </bondArray>
               <formula concise="Cu12O3">
                  <atomArray count="12 3" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">810.5502000000002</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/12Cu.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/rA:15CuCuCuCuCuCuCuCuCuCuCuCuOOO3/rB:;s2;s2;;s1;s1s6;;;s7;s8;s2s9;s2s12;s9s12;s3s5s6;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
