<?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">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-15T22:40:47.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05238221"
                        xFract="0.13462557"
                        y3="0.61974715"
                        yFract="0.1381785"
                        z3="5.36421474"
                        zFract="0.24884882"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34790185"
                        xFract="0.13468491"
                        y3="2.87435943"
                        yFract="0.64086567"
                        z3="5.52149136"
                        zFract="0.24876066"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65227031"
                        xFract="0.63720753"
                        y3="0.62021513"
                        yFract="0.13828284"
                        z3="5.52185237"
                        zFract="0.24877858"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93605103"
                        xFract="0.63597643"
                        y3="2.86601222"
                        yFract="0.63900458"
                        z3="5.65046056"
                        zFract="0.24738731"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22382619"
                        xFract="0.28469156"
                        y3="1.30772343"
                        yFract="0.29156933"
                        z3="7.56234713"
                        zFract="0.34796065"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.45910071"
                        xFract="0.27133026"
                        y3="3.57830431"
                        yFract="0.79781685"
                        z3="7.74379451"
                        zFract="0.3491593"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80676065"
                        xFract="0.79061423"
                        y3="1.24860013"
                        yFract="0.27838723"
                        z3="7.74780273"
                        zFract="0.34935046"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.14639699"
                        xFract="0.79071418"
                        y3="3.57964191"
                        yFract="0.79811508"
                        z3="7.90556388"
                        zFract="0.3490302"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.45729157"
                        xFract="0.44338325"
                        y3="2.02599661"
                        yFract="0.45171514"
                        z3="8.8671698"
                        zFract="0.40472373"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.0114318"
                        xFract="0.93704167"
                        y3="2.02717723"
                        yFract="0.45197837"
                        z3="9.01903441"
                        zFract="0.40451211"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.73051451"
                        xFract="0.44409426"
                        y3="4.2359288"
                        yFract="0.94444046"
                        z3="9.01898979"
                        zFract="0.40451725"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Cu16O3">
                  <atomArray count="16 3" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1064.7342</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05238222"
                        xFract="0.13462557"
                        y3="0.61974713"
                        yFract="0.1381785"
                        z3="5.36421474"
                        zFract="0.24884882"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34790188"
                        xFract="0.13468491"
                        y3="2.87435944"
                        yFract="0.64086567"
                        z3="5.5214913"
                        zFract="0.24876066"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65227032"
                        xFract="0.63720753"
                        y3="0.62021515"
                        yFract="0.13828284"
                        z3="5.52185233"
                        zFract="0.24877858"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93605105"
                        xFract="0.63597643"
                        y3="2.86601224"
                        yFract="0.63900458"
                        z3="5.6504606"
                        zFract="0.24738731"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22382617"
                        xFract="0.28469156"
                        y3="1.30772342"
                        yFract="0.29156933"
                        z3="7.56234721"
                        zFract="0.34796065"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.45910068"
                        xFract="0.27133026"
                        y3="3.57830429"
                        yFract="0.79781685"
                        z3="7.74379455"
                        zFract="0.3491593"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80676065"
                        xFract="0.79061423"
                        y3="1.24860013"
                        yFract="0.27838723"
                        z3="7.74780267"
                        zFract="0.34935046"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.146397"
                        xFract="0.79071418"
                        y3="3.57964189"
                        yFract="0.79811508"
                        z3="7.90556392"
                        zFract="0.3490302"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.45729158"
                        xFract="0.44338325"
                        y3="2.02599662"
                        yFract="0.45171514"
                        z3="8.86716982"
                        zFract="0.40472373"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.01143183"
                        xFract="0.93704167"
                        y3="2.02717724"
                        yFract="0.45197837"
                        z3="9.01903432"
                        zFract="0.40451211"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.73051448"
                        xFract="0.44409426"
                        y3="4.23592879"
                        yFract="0.94444046"
                        z3="9.01898968"
                        zFract="0.40451725"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Cu16O3">
                  <atomArray count="16 3" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1064.7342</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">194.3880</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</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>
            </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">16 3</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>
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            </module>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05238"
                           xFract="0.13462483"
                           y3="0.61975"
                           yFract="0.13817913"
                           z3="5.36421"
                           zFract="0.2488486"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3479"
                           xFract="0.13468449"
                           y3="2.87436"
                           yFract="0.6408658"
                           z3="5.52149"
                           zFract="0.2487606"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65227"
                           xFract="0.63720693"
                           y3="0.62022"
                           yFract="0.13828393"
                           z3="5.52185"
                           zFract="0.24877846"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93605"
                           xFract="0.63597648"
                           y3="2.86601"
                           yFract="0.63900408"
                           z3="5.65046"
                           zFract="0.24738729"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22383"
                           xFract="0.28469268"
                           y3="1.30772"
                           yFract="0.29156856"
                           z3="7.56235"
                           zFract="0.34796078"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4591"
                           xFract="0.2713306"
                           y3="3.5783"
                           yFract="0.79781589"
                           z3="7.74379"
                           zFract="0.3491591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80676"
                           xFract="0.79061412"
                           y3="1.2486"
                           yFract="0.2783872"
                           z3="7.7478"
                           zFract="0.34935033"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1464"
                           xFract="0.79071497"
                           y3="3.57964"
                           yFract="0.79811465"
                           z3="7.90556"
                           zFract="0.34903001"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.45729"
                           xFract="0.44338257"
                           y3="2.0260"
                           yFract="0.4517159"
                           z3="8.86717"
                           zFract="0.40472374"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01143"
                           xFract="0.93704101"
                           y3="2.02718"
                           yFract="0.45197899"
                           z3="9.01903"
                           zFract="0.4045119"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.73051"
                           xFract="0.44409326"
                           y3="4.23593"
                           yFract="0.94444073"
                           z3="9.01899"
                           zFract="0.40451727"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05238"
                           xFract="0.13462483"
                           y3="0.61975"
                           yFract="0.13817913"
                           z3="5.36431"
                           zFract="0.24885331"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3479"
                           xFract="0.1346856"
                           y3="2.87435"
                           yFract="0.64086357"
                           z3="5.52159"
                           zFract="0.24876533"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65226"
                           xFract="0.63720388"
                           y3="0.62023"
                           yFract="0.13828616"
                           z3="5.52192"
                           zFract="0.24878177"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93606"
                           xFract="0.63597841"
                           y3="2.86601"
                           yFract="0.63900408"
                           z3="5.65048"
                           zFract="0.2473882"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22387"
                           xFract="0.28469375"
                           y3="1.30778"
                           yFract="0.29158194"
                           z3="7.56155"
                           zFract="0.34792284"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45895"
                           xFract="0.27128716"
                           y3="3.57843"
                           yFract="0.79784487"
                           z3="7.74302"
                           zFract="0.34912301"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80683"
                           xFract="0.79064764"
                           y3="1.24842"
                           yFract="0.27834707"
                           z3="7.74699"
                           zFract="0.34931224"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14661"
                           xFract="0.79074558"
                           y3="3.57973"
                           yFract="0.79813472"
                           z3="7.90478"
                           zFract="0.34899248"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.45717"
                           xFract="0.4433727"
                           y3="2.02588"
                           yFract="0.45168914"
                           z3="8.86823"
                           zFract="0.40477426"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01152"
                           xFract="0.93706619"
                           y3="2.02711"
                           yFract="0.45196338"
                           z3="9.02012"
                           zFract="0.40456315"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.73048"
                           xFract="0.44407968"
                           y3="4.2360"
                           yFract="0.94445634"
                           z3="9.02007"
                           zFract="0.40456816"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05239"
                           xFract="0.13462787"
                           y3="0.61974"
                           yFract="0.1381769"
                           z3="5.36459"
                           zFract="0.2488665"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3479"
                           xFract="0.13468893"
                           y3="2.87432"
                           yFract="0.64085688"
                           z3="5.52189"
                           zFract="0.24877953"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65223"
                           xFract="0.63719475"
                           y3="0.62026"
                           yFract="0.13829284"
                           z3="5.52211"
                           zFract="0.24879077"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93607"
                           xFract="0.63597923"
                           y3="2.86602"
                           yFract="0.63900631"
                           z3="5.65054"
                           zFract="0.24739099"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22402"
                           xFract="0.28470276"
                           y3="1.30796"
                           yFract="0.29162207"
                           z3="7.55917"
                           zFract="0.3478099"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45852"
                           xFract="0.27116072"
                           y3="3.57882"
                           yFract="0.79793183"
                           z3="7.7407"
                           zFract="0.34901421"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80703"
                           xFract="0.79074517"
                           y3="1.24789"
                           yFract="0.2782289"
                           z3="7.74456"
                           zFract="0.34919798"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14724"
                           xFract="0.7908385"
                           y3="3.57999"
                           yFract="0.79819269"
                           z3="7.90243"
                           zFract="0.34887942"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.4568"
                           xFract="0.44333893"
                           y3="2.02554"
                           yFract="0.45161333"
                           z3="8.87142"
                           zFract="0.40492631"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.0118"
                           xFract="0.93714364"
                           y3="2.0269"
                           yFract="0.45191656"
                           z3="9.02338"
                           zFract="0.4047164"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.73039"
                           xFract="0.44403674"
                           y3="4.23623"
                           yFract="0.94450762"
                           z3="9.02332"
                           zFract="0.40472127"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05239"
                           xFract="0.13462787"
                           y3="0.61974"
                           yFract="0.1381769"
                           z3="5.36466"
                           zFract="0.2488698"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3479"
                           xFract="0.13469004"
                           y3="2.87431"
                           yFract="0.64085465"
                           z3="5.52196"
                           zFract="0.24878284"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65223"
                           xFract="0.63719364"
                           y3="0.62027"
                           yFract="0.13829507"
                           z3="5.52216"
                           zFract="0.24879311"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93607"
                           xFract="0.63597923"
                           y3="2.86602"
                           yFract="0.63900631"
                           z3="5.65056"
                           zFract="0.24739193"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22406"
                           xFract="0.28470494"
                           y3="1.30801"
                           yFract="0.29163322"
                           z3="7.55858"
                           zFract="0.34778188"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45841"
                           xFract="0.27112835"
                           y3="3.57892"
                           yFract="0.79795412"
                           z3="7.74012"
                           zFract="0.34898701"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80708"
                           xFract="0.79076928"
                           y3="1.24776"
                           yFract="0.27819991"
                           z3="7.74395"
                           zFract="0.34916929"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1474"
                           xFract="0.79086277"
                           y3="3.58005"
                           yFract="0.79820607"
                           z3="7.90185"
                           zFract="0.34885152"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.45671"
                           xFract="0.44333041"
                           y3="2.02546"
                           yFract="0.4515955"
                           z3="8.87222"
                           zFract="0.40496442"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01187"
                           xFract="0.93716273"
                           y3="2.02685"
                           yFract="0.45190541"
                           z3="9.02419"
                           zFract="0.40475448"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.73037"
                           xFract="0.44402621"
                           y3="4.23629"
                           yFract="0.94452099"
                           z3="9.02413"
                           zFract="0.40475942"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05239"
                           xFract="0.13462787"
                           y3="0.61974"
                           yFract="0.1381769"
                           z3="5.36467"
                           zFract="0.24887027"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3479"
                           xFract="0.13469004"
                           y3="2.87431"
                           yFract="0.64085465"
                           z3="5.52197"
                           zFract="0.24878332"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65223"
                           xFract="0.63719364"
                           y3="0.62027"
                           yFract="0.13829507"
                           z3="5.52217"
                           zFract="0.24879358"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93607"
                           xFract="0.63597923"
                           y3="2.86602"
                           yFract="0.63900631"
                           z3="5.65056"
                           zFract="0.24739193"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22406"
                           xFract="0.28470494"
                           y3="1.30801"
                           yFract="0.29163322"
                           z3="7.55849"
                           zFract="0.34777763"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45839"
                           xFract="0.27112337"
                           y3="3.57893"
                           yFract="0.79795635"
                           z3="7.74003"
                           zFract="0.34898281"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80708"
                           xFract="0.79077261"
                           y3="1.24773"
                           yFract="0.27819323"
                           z3="7.74386"
                           zFract="0.34916509"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14742"
                           xFract="0.79086552"
                           y3="3.58006"
                           yFract="0.7982083"
                           z3="7.90176"
                           zFract="0.3488472"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.4567"
                           xFract="0.4433307"
                           y3="2.02544"
                           yFract="0.45159104"
                           z3="8.87234"
                           zFract="0.40497014"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01188"
                           xFract="0.93716577"
                           y3="2.02684"
                           yFract="0.45190318"
                           z3="9.02431"
                           zFract="0.40476012"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.73037"
                           xFract="0.4440251"
                           y3="4.2363"
                           yFract="0.94452322"
                           z3="9.02425"
                           zFract="0.40476506"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05245"
                           xFract="0.13463725"
                           y3="0.61976"
                           yFract="0.13818136"
                           z3="5.36464"
                           zFract="0.24886865"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34794"
                           xFract="0.13469889"
                           y3="2.8743"
                           yFract="0.64085242"
                           z3="5.52195"
                           zFract="0.24878227"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65224"
                           xFract="0.63719224"
                           y3="0.6203"
                           yFract="0.13830176"
                           z3="5.52212"
                           zFract="0.24879114"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9361"
                           xFract="0.63598392"
                           y3="2.86603"
                           yFract="0.63900854"
                           z3="5.65059"
                           zFract="0.24739324"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22414"
                           xFract="0.28471485"
                           y3="1.30806"
                           yFract="0.29164437"
                           z3="7.55845"
                           zFract="0.34777543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45898"
                           xFract="0.27127297"
                           y3="3.57861"
                           yFract="0.79788501"
                           z3="7.73993"
                           zFract="0.34897693"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80714"
                           xFract="0.7907098"
                           y3="1.2484"
                           yFract="0.27834261"
                           z3="7.74371"
                           zFract="0.34915673"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14687"
                           xFract="0.79080028"
                           y3="3.57969"
                           yFract="0.7981258"
                           z3="7.90155"
                           zFract="0.3488395"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.45679"
                           xFract="0.4433481"
                           y3="2.02544"
                           yFract="0.45159104"
                           z3="8.87262"
                           zFract="0.40498308"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01192"
                           xFract="0.93719017"
                           y3="2.02669"
                           yFract="0.45186974"
                           z3="9.02477"
                           zFract="0.40478195"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.73001"
                           xFract="0.44395661"
                           y3="4.23629"
                           yFract="0.94452099"
                           z3="9.02442"
                           zFract="0.40477413"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05261"
                           xFract="0.13466041"
                           y3="0.61983"
                           yFract="0.13819697"
                           z3="5.36457"
                           zFract="0.24886477"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34804"
                           xFract="0.13471933"
                           y3="2.87429"
                           yFract="0.64085019"
                           z3="5.5219"
                           zFract="0.24877964"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65226"
                           xFract="0.63718278"
                           y3="0.62042"
                           yFract="0.13832852"
                           z3="5.52199"
                           zFract="0.24878476"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93617"
                           xFract="0.63599634"
                           y3="2.86604"
                           yFract="0.63901077"
                           z3="5.65069"
                           zFract="0.24739774"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22438"
                           xFract="0.28474681"
                           y3="1.30819"
                           yFract="0.29167336"
                           z3="7.55834"
                           zFract="0.34776934"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46074"
                           xFract="0.27172318"
                           y3="3.57762"
                           yFract="0.79766428"
                           z3="7.73962"
                           zFract="0.34895889"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80733"
                           xFract="0.79052329"
                           y3="1.25041"
                           yFract="0.27879076"
                           z3="7.74326"
                           zFract="0.34913161"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14521"
                           xFract="0.79060153"
                           y3="3.57859"
                           yFract="0.79788055"
                           z3="7.90092"
                           zFract="0.34881642"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.45708"
                           xFract="0.44340417"
                           y3="2.02544"
                           yFract="0.45159104"
                           z3="8.87346"
                           zFract="0.40502185"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01204"
                           xFract="0.93726112"
                           y3="2.02626"
                           yFract="0.45177387"
                           z3="9.02615"
                           zFract="0.40484738"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72892"
                           xFract="0.44374921"
                           y3="4.23626"
                           yFract="0.94451431"
                           z3="9.02492"
                           zFract="0.4048009"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05267"
                           xFract="0.13466867"
                           y3="0.61986"
                           yFract="0.13820366"
                           z3="5.36455"
                           zFract="0.24886361"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34807"
                           xFract="0.13472624"
                           y3="2.87428"
                           yFract="0.64084796"
                           z3="5.52188"
                           zFract="0.24877863"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65228"
                           xFract="0.63718221"
                           y3="0.62046"
                           yFract="0.13833744"
                           z3="5.52193"
                           zFract="0.2487818"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9362"
                           xFract="0.63600214"
                           y3="2.86604"
                           yFract="0.63901077"
                           z3="5.65073"
                           zFract="0.24739954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22447"
                           xFract="0.28475866"
                           y3="1.30824"
                           yFract="0.2916845"
                           z3="7.5583"
                           zFract="0.34776711"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46142"
                           xFract="0.27189574"
                           y3="3.57725"
                           yFract="0.79758178"
                           z3="7.7395"
                           zFract="0.34895188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8074"
                           xFract="0.79045131"
                           y3="1.25118"
                           yFract="0.27896244"
                           z3="7.74309"
                           zFract="0.3491221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14457"
                           xFract="0.79052444"
                           y3="3.57817"
                           yFract="0.7977869"
                           z3="7.90068"
                           zFract="0.34880766"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.45718"
                           xFract="0.4434235"
                           y3="2.02544"
                           yFract="0.45159104"
                           z3="8.87378"
                           zFract="0.40503665"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01208"
                           xFract="0.93728774"
                           y3="2.02609"
                           yFract="0.45173596"
                           z3="9.02668"
                           zFract="0.40487254"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72851"
                           xFract="0.44367106"
                           y3="4.23625"
                           yFract="0.94451208"
                           z3="9.02512"
                           zFract="0.40481153"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05269"
                           xFract="0.13467143"
                           y3="0.61987"
                           yFract="0.13820589"
                           z3="5.36453"
                           zFract="0.24886259"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34809"
                           xFract="0.13473011"
                           y3="2.87428"
                           yFract="0.64084796"
                           z3="5.52187"
                           zFract="0.2487781"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65228"
                           xFract="0.63717999"
                           y3="0.62048"
                           yFract="0.13834189"
                           z3="5.52191"
                           zFract="0.24878083"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93621"
                           xFract="0.63600408"
                           y3="2.86604"
                           yFract="0.63901077"
                           z3="5.65074"
                           zFract="0.24739998"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2245"
                           xFract="0.28476224"
                           y3="1.30826"
                           yFract="0.29168896"
                           z3="7.55828"
                           zFract="0.34776605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46169"
                           xFract="0.2719646"
                           y3="3.5771"
                           yFract="0.79754834"
                           z3="7.73945"
                           zFract="0.348949"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80743"
                           xFract="0.79042268"
                           y3="1.25149"
                           yFract="0.27903155"
                           z3="7.74302"
                           zFract="0.3491182"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14432"
                           xFract="0.79049499"
                           y3="3.5780"
                           yFract="0.797749"
                           z3="7.90058"
                           zFract="0.34880395"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.45723"
                           xFract="0.44343317"
                           y3="2.02544"
                           yFract="0.45159104"
                           z3="8.87391"
                           zFract="0.40504263"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.0121"
                           xFract="0.93729827"
                           y3="2.02603"
                           yFract="0.45172258"
                           z3="9.02689"
                           zFract="0.40488249"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72834"
                           xFract="0.44363819"
                           y3="4.23625"
                           yFract="0.94451208"
                           z3="9.0252"
                           zFract="0.4048158"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05268"
                           xFract="0.13467061"
                           y3="0.61986"
                           yFract="0.13820366"
                           z3="5.36454"
                           zFract="0.24886311"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34808"
                           xFract="0.13472817"
                           y3="2.87428"
                           yFract="0.64084796"
                           z3="5.52188"
                           zFract="0.2487786"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65228"
                           xFract="0.6371811"
                           y3="0.62047"
                           yFract="0.13833967"
                           z3="5.52192"
                           zFract="0.24878132"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9362"
                           xFract="0.63600214"
                           y3="2.86604"
                           yFract="0.63901077"
                           z3="5.65073"
                           zFract="0.24739954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22448"
                           xFract="0.28475948"
                           y3="1.30825"
                           yFract="0.29168673"
                           z3="7.55829"
                           zFract="0.34776659"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46155"
                           xFract="0.27192976"
                           y3="3.57717"
                           yFract="0.79756394"
                           z3="7.73948"
                           zFract="0.3489507"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80741"
                           xFract="0.79043658"
                           y3="1.25133"
                           yFract="0.27899588"
                           z3="7.74305"
                           zFract="0.34911994"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14445"
                           xFract="0.79051013"
                           y3="3.57809"
                           yFract="0.79776907"
                           z3="7.90063"
                           zFract="0.34880578"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.45721"
                           xFract="0.4434293"
                           y3="2.02544"
                           yFract="0.45159104"
                           z3="8.87384"
                           zFract="0.40503939"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01209"
                           xFract="0.937293"
                           y3="2.02606"
                           yFract="0.45172927"
                           z3="9.02678"
                           zFract="0.40487728"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72843"
                           xFract="0.44365559"
                           y3="4.23625"
                           yFract="0.94451208"
                           z3="9.02516"
                           zFract="0.40481365"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05268"
                           xFract="0.13467061"
                           y3="0.61986"
                           yFract="0.13820366"
                           z3="5.36457"
                           zFract="0.24886452"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34809"
                           xFract="0.13472677"
                           y3="2.87431"
                           yFract="0.64085465"
                           z3="5.52191"
                           zFract="0.24877994"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65229"
                           xFract="0.63718414"
                           y3="0.62046"
                           yFract="0.13833744"
                           z3="5.52192"
                           zFract="0.2487813"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93621"
                           xFract="0.63600519"
                           y3="2.86603"
                           yFract="0.63900854"
                           z3="5.65062"
                           zFract="0.24739434"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22448"
                           xFract="0.28475726"
                           y3="1.30827"
                           yFract="0.29169119"
                           z3="7.55888"
                           zFract="0.34779438"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46155"
                           xFract="0.27195863"
                           y3="3.57691"
                           yFract="0.79750598"
                           z3="7.73913"
                           zFract="0.34893463"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80759"
                           xFract="0.79045028"
                           y3="1.25152"
                           yFract="0.27903824"
                           z3="7.74291"
                           zFract="0.3491125"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14398"
                           xFract="0.7904548"
                           y3="3.57777"
                           yFract="0.79769772"
                           z3="7.90063"
                           zFract="0.34880767"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.45742"
                           xFract="0.44347434"
                           y3="2.0254"
                           yFract="0.45158212"
                           z3="8.8740"
                           zFract="0.4050464"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01254"
                           xFract="0.93740888"
                           y3="2.0258"
                           yFract="0.4516713"
                           z3="9.02704"
                           zFract="0.40488867"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.7285"
                           xFract="0.44360027"
                           y3="4.23687"
                           yFract="0.94465031"
                           z3="9.02554"
                           zFract="0.40483033"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05268"
                           xFract="0.1346695"
                           y3="0.61987"
                           yFract="0.13820589"
                           z3="5.36457"
                           zFract="0.24886451"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34809"
                           xFract="0.13472566"
                           y3="2.87432"
                           yFract="0.64085688"
                           z3="5.52191"
                           zFract="0.24877992"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6523"
                           xFract="0.63718607"
                           y3="0.62046"
                           yFract="0.13833744"
                           z3="5.52192"
                           zFract="0.24878127"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93621"
                           xFract="0.63600519"
                           y3="2.86603"
                           yFract="0.63900854"
                           z3="5.6506"
                           zFract="0.2473934"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22448"
                           xFract="0.28475726"
                           y3="1.30827"
                           yFract="0.29169119"
                           z3="7.55898"
                           zFract="0.34779909"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46154"
                           xFract="0.27196114"
                           y3="3.57687"
                           yFract="0.79749706"
                           z3="7.73907"
                           zFract="0.3489319"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80762"
                           xFract="0.79045275"
                           y3="1.25155"
                           yFract="0.27904493"
                           z3="7.74289"
                           zFract="0.34911142"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1439"
                           xFract="0.79044489"
                           y3="3.57772"
                           yFract="0.79768657"
                           z3="7.90063"
                           zFract="0.34880798"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.45746"
                           xFract="0.44348318"
                           y3="2.02539"
                           yFract="0.45157989"
                           z3="8.87402"
                           zFract="0.40504724"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01261"
                           xFract="0.93742685"
                           y3="2.02576"
                           yFract="0.45166239"
                           z3="9.02708"
                           zFract="0.40489042"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72852"
                           xFract="0.44359303"
                           y3="4.23697"
                           yFract="0.94467261"
                           z3="9.0256"
                           zFract="0.40483293"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05268"
                           xFract="0.1346695"
                           y3="0.61987"
                           yFract="0.13820589"
                           z3="5.36458"
                           zFract="0.24886498"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34809"
                           xFract="0.13472455"
                           y3="2.87433"
                           yFract="0.64085911"
                           z3="5.52192"
                           zFract="0.24878038"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6523"
                           xFract="0.63718607"
                           y3="0.62046"
                           yFract="0.13833744"
                           z3="5.52191"
                           zFract="0.2487808"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93622"
                           xFract="0.63600823"
                           y3="2.86602"
                           yFract="0.63900631"
                           z3="5.65057"
                           zFract="0.24739197"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22448"
                           xFract="0.28475615"
                           y3="1.30828"
                           yFract="0.29169342"
                           z3="7.55916"
                           zFract="0.34780756"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46154"
                           xFract="0.27197003"
                           y3="3.57679"
                           yFract="0.79747922"
                           z3="7.73896"
                           zFract="0.34892685"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80768"
                           xFract="0.79045657"
                           y3="1.25162"
                           yFract="0.27906054"
                           z3="7.74284"
                           zFract="0.34910877"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14376"
                           xFract="0.79042893"
                           y3="3.57762"
                           yFract="0.79766428"
                           z3="7.90063"
                           zFract="0.34880856"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.45753"
                           xFract="0.44349894"
                           y3="2.02537"
                           yFract="0.45157543"
                           z3="8.87407"
                           zFract="0.40504943"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01275"
                           xFract="0.9374628"
                           y3="2.02568"
                           yFract="0.45164455"
                           z3="9.02716"
                           zFract="0.40489393"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72854"
                           xFract="0.44357579"
                           y3="4.23716"
                           yFract="0.94471497"
                           z3="9.02572"
                           zFract="0.40483822"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05268"
                           xFract="0.1346695"
                           y3="0.61987"
                           yFract="0.13820589"
                           z3="5.3646"
                           zFract="0.24886592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34809"
                           xFract="0.13472233"
                           y3="2.87435"
                           yFract="0.64086357"
                           z3="5.52193"
                           zFract="0.24878081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65231"
                           xFract="0.63718801"
                           y3="0.62046"
                           yFract="0.13833744"
                           z3="5.52191"
                           zFract="0.24878077"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93622"
                           xFract="0.63600823"
                           y3="2.86602"
                           yFract="0.63900631"
                           z3="5.6505"
                           zFract="0.24738867"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22448"
                           xFract="0.28475504"
                           y3="1.30829"
                           yFract="0.29169565"
                           z3="7.55954"
                           zFract="0.34782546"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46154"
                           xFract="0.27198891"
                           y3="3.57662"
                           yFract="0.79744132"
                           z3="7.73873"
                           zFract="0.34891628"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80779"
                           xFract="0.79046451"
                           y3="1.25174"
                           yFract="0.27908729"
                           z3="7.74275"
                           zFract="0.34910401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14346"
                           xFract="0.79039314"
                           y3="3.57742"
                           yFract="0.79761968"
                           z3="7.90063"
                           zFract="0.34880976"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.45767"
                           xFract="0.44352934"
                           y3="2.02534"
                           yFract="0.45156874"
                           z3="8.87417"
                           zFract="0.40505379"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01304"
                           xFract="0.93753664"
                           y3="2.02552"
                           yFract="0.45160888"
                           z3="9.02733"
                           zFract="0.40490137"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72859"
                           xFract="0.44354103"
                           y3="4.23756"
                           yFract="0.94480415"
                           z3="9.02597"
                           zFract="0.40484919"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05268"
                           xFract="0.1346695"
                           y3="0.61987"
                           yFract="0.13820589"
                           z3="5.3646"
                           zFract="0.24886592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34809"
                           xFract="0.13472122"
                           y3="2.87436"
                           yFract="0.6408658"
                           z3="5.52194"
                           zFract="0.24878127"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65231"
                           xFract="0.63718912"
                           y3="0.62045"
                           yFract="0.13833521"
                           z3="5.52191"
                           zFract="0.24878079"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93622"
                           xFract="0.63600934"
                           y3="2.86601"
                           yFract="0.63900408"
                           z3="5.65047"
                           zFract="0.24738727"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22448"
                           xFract="0.28475393"
                           y3="1.3083"
                           yFract="0.29169788"
                           z3="7.55968"
                           zFract="0.34783205"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46154"
                           xFract="0.27199557"
                           y3="3.57656"
                           yFract="0.79742794"
                           z3="7.73865"
                           zFract="0.34891261"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80783"
                           xFract="0.79046669"
                           y3="1.25179"
                           yFract="0.27909844"
                           z3="7.74272"
                           zFract="0.3491024"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14335"
                           xFract="0.79038076"
                           y3="3.57734"
                           yFract="0.79760185"
                           z3="7.90063"
                           zFract="0.34881021"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.45772"
                           xFract="0.44354011"
                           y3="2.02533"
                           yFract="0.45156651"
                           z3="8.8742"
                           zFract="0.40505508"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01315"
                           xFract="0.93756457"
                           y3="2.02546"
                           yFract="0.4515955"
                           z3="9.02739"
                           zFract="0.40490398"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72861"
                           xFract="0.44352824"
                           y3="4.23771"
                           yFract="0.9448376"
                           z3="9.02606"
                           zFract="0.40485313"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05272"
                           xFract="0.1346739"
                           y3="0.6199"
                           yFract="0.13821258"
                           z3="5.36468"
                           zFract="0.24886953"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34805"
                           xFract="0.1347146"
                           y3="2.87435"
                           yFract="0.64086357"
                           z3="5.52202"
                           zFract="0.24878517"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65228"
                           xFract="0.63718554"
                           y3="0.62043"
                           yFract="0.13833075"
                           z3="5.52205"
                           zFract="0.24878751"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93622"
                           xFract="0.63601156"
                           y3="2.86599"
                           yFract="0.63899963"
                           z3="5.65032"
                           zFract="0.24738023"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22465"
                           xFract="0.28478679"
                           y3="1.3083"
                           yFract="0.29169788"
                           z3="7.56006"
                           zFract="0.34784947"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46146"
                           xFract="0.27197122"
                           y3="3.57664"
                           yFract="0.79744578"
                           z3="7.7386"
                           zFract="0.34891035"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80797"
                           xFract="0.79052819"
                           y3="1.25148"
                           yFract="0.27902932"
                           z3="7.74272"
                           zFract="0.34910251"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14315"
                           xFract="0.79033988"
                           y3="3.57736"
                           yFract="0.79760631"
                           z3="7.90085"
                           zFract="0.34882112"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.45835"
                           xFract="0.44364636"
                           y3="2.02547"
                           yFract="0.45159773"
                           z3="8.87406"
                           zFract="0.40504643"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01328"
                           xFract="0.93759747"
                           y3="2.02539"
                           yFract="0.45157989"
                           z3="9.02771"
                           zFract="0.40491881"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72853"
                           xFract="0.443505"
                           y3="4.23778"
                           yFract="0.9448532"
                           z3="9.02619"
                           zFract="0.40485937"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05281"
                           xFract="0.13468352"
                           y3="0.61997"
                           yFract="0.13822819"
                           z3="5.36483"
                           zFract="0.24887622"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34798"
                           xFract="0.13470218"
                           y3="2.87434"
                           yFract="0.64086134"
                           z3="5.52216"
                           zFract="0.24879199"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65223"
                           xFract="0.6371792"
                           y3="0.6204"
                           yFract="0.13832406"
                           z3="5.52231"
                           zFract="0.24879996"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9362"
                           xFract="0.63601325"
                           y3="2.86594"
                           yFract="0.63898848"
                           z3="5.65004"
                           zFract="0.24736717"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22497"
                           xFract="0.28484755"
                           y3="1.30831"
                           yFract="0.29170011"
                           z3="7.56077"
                           zFract="0.34788201"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46131"
                           xFract="0.27192778"
                           y3="3.57677"
                           yFract="0.79747476"
                           z3="7.7385"
                           zFract="0.34890585"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80824"
                           xFract="0.79064591"
                           y3="1.25089"
                           yFract="0.27889778"
                           z3="7.74273"
                           zFract="0.34910319"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14278"
                           xFract="0.7902639"
                           y3="3.5774"
                           yFract="0.79761523"
                           z3="7.90127"
                           zFract="0.34884193"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.45953"
                           xFract="0.44384672"
                           y3="2.02572"
                           yFract="0.45165347"
                           z3="8.8738"
                           zFract="0.40503034"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01352"
                           xFract="0.93765831"
                           y3="2.02526"
                           yFract="0.45155091"
                           z3="9.0283"
                           zFract="0.40494616"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72839"
                           xFract="0.44346349"
                           y3="4.23791"
                           yFract="0.94488219"
                           z3="9.02643"
                           zFract="0.40487087"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05284"
                           xFract="0.1346871"
                           y3="0.61999"
                           yFract="0.13823264"
                           z3="5.36489"
                           zFract="0.24887893"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34795"
                           xFract="0.13469638"
                           y3="2.87434"
                           yFract="0.64086134"
                           z3="5.52222"
                           zFract="0.24879491"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65221"
                           xFract="0.63717756"
                           y3="0.62038"
                           yFract="0.1383196"
                           z3="5.52241"
                           zFract="0.24880477"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9362"
                           xFract="0.63601436"
                           y3="2.86593"
                           yFract="0.63898625"
                           z3="5.64994"
                           zFract="0.24736247"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22509"
                           xFract="0.28487075"
                           y3="1.30831"
                           yFract="0.29170011"
                           z3="7.56103"
                           zFract="0.34789392"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46125"
                           xFract="0.27191063"
                           y3="3.57682"
                           yFract="0.79748591"
                           z3="7.73846"
                           zFract="0.34890406"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80834"
                           xFract="0.79068857"
                           y3="1.25068"
                           yFract="0.27885096"
                           z3="7.74273"
                           zFract="0.34910325"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14265"
                           xFract="0.79023766"
                           y3="3.57741"
                           yFract="0.79761746"
                           z3="7.90142"
                           zFract="0.34884936"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.45997"
                           xFract="0.44392068"
                           y3="2.02582"
                           yFract="0.45167576"
                           z3="8.87371"
                           zFract="0.40502466"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01361"
                           xFract="0.93768126"
                           y3="2.02521"
                           yFract="0.45153976"
                           z3="9.02852"
                           zFract="0.40495635"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72833"
                           xFract="0.44344634"
                           y3="4.23796"
                           yFract="0.94489334"
                           z3="9.02652"
                           zFract="0.40487521"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05282"
                           xFract="0.13468435"
                           y3="0.61998"
                           yFract="0.13823042"
                           z3="5.36485"
                           zFract="0.24887712"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34797"
                           xFract="0.13470024"
                           y3="2.87434"
                           yFract="0.64086134"
                           z3="5.52219"
                           zFract="0.24879344"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65222"
                           xFract="0.63717838"
                           y3="0.62039"
                           yFract="0.13832183"
                           z3="5.52235"
                           zFract="0.2488019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9362"
                           xFract="0.63601325"
                           y3="2.86594"
                           yFract="0.63898848"
                           z3="5.6500"
                           zFract="0.24736529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22502"
                           xFract="0.28485721"
                           y3="1.30831"
                           yFract="0.29170011"
                           z3="7.56088"
                           zFract="0.34788705"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46128"
                           xFract="0.27191976"
                           y3="3.57679"
                           yFract="0.79747922"
                           z3="7.73848"
                           zFract="0.34890496"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80828"
                           xFract="0.79066364"
                           y3="1.2508"
                           yFract="0.27887771"
                           z3="7.74273"
                           zFract="0.34910322"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14272"
                           xFract="0.79025119"
                           y3="3.57741"
                           yFract="0.79761746"
                           z3="7.90133"
                           zFract="0.34884491"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.45972"
                           xFract="0.4438779"
                           y3="2.02577"
                           yFract="0.45166462"
                           z3="8.87376"
                           zFract="0.40502783"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01356"
                           xFract="0.93766938"
                           y3="2.02523"
                           yFract="0.45154422"
                           z3="9.02839"
                           zFract="0.40495033"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72836"
                           xFract="0.44345547"
                           y3="4.23793"
                           yFract="0.94488665"
                           z3="9.02647"
                           zFract="0.40487281"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05293"
                           xFract="0.13469784"
                           y3="0.62005"
                           yFract="0.13824602"
                           z3="5.36493"
                           zFract="0.24888046"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34791"
                           xFract="0.13468753"
                           y3="2.87435"
                           yFract="0.64086357"
                           z3="5.5223"
                           zFract="0.24879878"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65221"
                           xFract="0.63717645"
                           y3="0.62039"
                           yFract="0.13832183"
                           z3="5.52252"
                           zFract="0.24880994"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93623"
                           xFract="0.63601794"
                           y3="2.86595"
                           yFract="0.63899071"
                           z3="5.64985"
                           zFract="0.24735811"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22525"
                           xFract="0.2848828"
                           y3="1.30848"
                           yFract="0.29173801"
                           z3="7.56121"
                           zFract="0.34790166"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4613"
                           xFract="0.27190253"
                           y3="3.57698"
                           yFract="0.79752158"
                           z3="7.73848"
                           zFract="0.34890459"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80873"
                           xFract="0.79078174"
                           y3="1.25052"
                           yFract="0.27881528"
                           z3="7.74282"
                           zFract="0.34910664"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14264"
                           xFract="0.79024683"
                           y3="3.57731"
                           yFract="0.79759516"
                           z3="7.90166"
                           zFract="0.34886087"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.46014"
                           xFract="0.44398798"
                           y3="2.02551"
                           yFract="0.45160665"
                           z3="8.87388"
                           zFract="0.40503271"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.0135"
                           xFract="0.93766111"
                           y3="2.0252"
                           yFract="0.45153753"
                           z3="9.02867"
                           zFract="0.40496376"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72815"
                           xFract="0.44342154"
                           y3="4.23787"
                           yFract="0.94487327"
                           z3="9.02672"
                           zFract="0.40488531"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05327"
                           xFract="0.13474136"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.36516"
                           zFract="0.24888999"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34771"
                           xFract="0.13464331"
                           y3="2.8744"
                           yFract="0.64087471"
                           z3="5.52263"
                           zFract="0.24881483"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65218"
                           xFract="0.63717398"
                           y3="0.62036"
                           yFract="0.13831514"
                           z3="5.52302"
                           zFract="0.24883365"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93632"
                           xFract="0.63602979"
                           y3="2.8660"
                           yFract="0.63900186"
                           z3="5.64941"
                           zFract="0.24733702"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22593"
                           xFract="0.28495651"
                           y3="1.3090"
                           yFract="0.29185395"
                           z3="7.56219"
                           zFract="0.34794504"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46136"
                           xFract="0.27184971"
                           y3="3.57756"
                           yFract="0.7976509"
                           z3="7.73847"
                           zFract="0.34890298"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81006"
                           xFract="0.79113438"
                           y3="1.24966"
                           yFract="0.27862354"
                           z3="7.74307"
                           zFract="0.34911602"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1424"
                           xFract="0.79023264"
                           y3="3.57702"
                           yFract="0.7975305"
                           z3="7.90263"
                           zFract="0.34890778"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.46142"
                           xFract="0.44432096"
                           y3="2.02474"
                           yFract="0.45143497"
                           z3="8.87424"
                           zFract="0.40504727"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01333"
                           xFract="0.93763935"
                           y3="2.0251"
                           yFract="0.45151523"
                           z3="9.02952"
                           zFract="0.40500449"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.7275"
                           xFract="0.44331587"
                           y3="4.23769"
                           yFract="0.94483314"
                           z3="9.02747"
                           zFract="0.40492285"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05318"
                           xFract="0.13473062"
                           y3="0.62019"
                           yFract="0.13827724"
                           z3="5.36509"
                           zFract="0.24888705"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34777"
                           xFract="0.13465602"
                           y3="2.87439"
                           yFract="0.64087249"
                           z3="5.52254"
                           zFract="0.24881043"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65219"
                           xFract="0.6371748"
                           y3="0.62037"
                           yFract="0.13831737"
                           z3="5.52287"
                           zFract="0.24882653"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93629"
                           xFract="0.6360251"
                           y3="2.86599"
                           yFract="0.63899963"
                           z3="5.64953"
                           zFract="0.24734278"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22574"
                           xFract="0.28493644"
                           y3="1.30885"
                           yFract="0.29182051"
                           z3="7.56191"
                           zFract="0.34793264"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46134"
                           xFract="0.27186361"
                           y3="3.5774"
                           yFract="0.79761523"
                           z3="7.73847"
                           zFract="0.3489033"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80968"
                           xFract="0.79103315"
                           y3="1.24991"
                           yFract="0.27867928"
                           z3="7.74299"
                           zFract="0.34911293"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14247"
                           xFract="0.79023729"
                           y3="3.5771"
                           yFract="0.79754834"
                           z3="7.90235"
                           zFract="0.34889424"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.46105"
                           xFract="0.44422499"
                           y3="2.02496"
                           yFract="0.45148402"
                           z3="8.87413"
                           zFract="0.40504279"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01338"
                           xFract="0.93764568"
                           y3="2.02513"
                           yFract="0.45152192"
                           z3="9.02928"
                           zFract="0.40499298"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72769"
                           xFract="0.44334593"
                           y3="4.23775"
                           yFract="0.94484651"
                           z3="9.02725"
                           zFract="0.40491182"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05335"
                           xFract="0.1347546"
                           y3="0.62027"
                           yFract="0.13829507"
                           z3="5.36514"
                           zFract="0.24888878"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34772"
                           xFract="0.13463747"
                           y3="2.87447"
                           yFract="0.64089032"
                           z3="5.52271"
                           zFract="0.24881846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65225"
                           xFract="0.63718418"
                           y3="0.62039"
                           yFract="0.13832183"
                           z3="5.5231"
                           zFract="0.24883717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93633"
                           xFract="0.63602839"
                           y3="2.86603"
                           yFract="0.63900854"
                           z3="5.6495"
                           zFract="0.24734119"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22601"
                           xFract="0.2849642"
                           y3="1.30907"
                           yFract="0.29186956"
                           z3="7.56224"
                           zFract="0.34794705"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46153"
                           xFract="0.27191701"
                           y3="3.57725"
                           yFract="0.79758178"
                           z3="7.73867"
                           zFract="0.34891243"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81019"
                           xFract="0.79114063"
                           y3="1.24983"
                           yFract="0.27866144"
                           z3="7.74317"
                           zFract="0.34912008"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14247"
                           xFract="0.79024728"
                           y3="3.57701"
                           yFract="0.79752827"
                           z3="7.90278"
                           zFract="0.34891467"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.4611"
                           xFract="0.44429685"
                           y3="2.0244"
                           yFract="0.45135916"
                           z3="8.87396"
                           zFract="0.40503556"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01335"
                           xFract="0.93764099"
                           y3="2.02512"
                           yFract="0.45151969"
                           z3="9.02981"
                           zFract="0.40501808"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72753"
                           xFract="0.44333277"
                           y3="4.23759"
                           yFract="0.94481084"
                           z3="9.02759"
                           zFract="0.40492858"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05337"
                           xFract="0.13475736"
                           y3="0.62028"
                           yFract="0.1382973"
                           z3="5.36515"
                           zFract="0.24888918"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34771"
                           xFract="0.13463443"
                           y3="2.87448"
                           yFract="0.64089255"
                           z3="5.52273"
                           zFract="0.24881941"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65225"
                           xFract="0.63718418"
                           y3="0.62039"
                           yFract="0.13832183"
                           z3="5.52313"
                           zFract="0.24883859"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93633"
                           xFract="0.63602839"
                           y3="2.86603"
                           yFract="0.63900854"
                           z3="5.64949"
                           zFract="0.24734071"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22604"
                           xFract="0.28496778"
                           y3="1.30909"
                           yFract="0.29187402"
                           z3="7.56228"
                           zFract="0.34794881"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46155"
                           xFract="0.27192309"
                           y3="3.57723"
                           yFract="0.79757732"
                           z3="7.73869"
                           zFract="0.34891335"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81024"
                           xFract="0.79115141"
                           y3="1.24982"
                           yFract="0.27865921"
                           z3="7.74319"
                           zFract="0.34912089"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14248"
                           xFract="0.79025033"
                           y3="3.5770"
                           yFract="0.79752604"
                           z3="7.90282"
                           zFract="0.34891654"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.4611"
                           xFract="0.44430352"
                           y3="2.02434"
                           yFract="0.45134578"
                           z3="8.87394"
                           zFract="0.40503472"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01335"
                           xFract="0.9376421"
                           y3="2.02511"
                           yFract="0.45151746"
                           z3="9.02987"
                           zFract="0.40502092"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72751"
                           xFract="0.44333113"
                           y3="4.23757"
                           yFract="0.94480638"
                           z3="9.02763"
                           zFract="0.40493056"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05341"
                           xFract="0.13476287"
                           y3="0.6203"
                           yFract="0.13830176"
                           z3="5.36516"
                           zFract="0.2488895"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3477"
                           xFract="0.13463027"
                           y3="2.8745"
                           yFract="0.64089701"
                           z3="5.52277"
                           zFract="0.24882129"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65226"
                           xFract="0.63718611"
                           y3="0.62039"
                           yFract="0.13832183"
                           z3="5.52318"
                           zFract="0.24884091"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93634"
                           xFract="0.63602921"
                           y3="2.86604"
                           yFract="0.63901077"
                           z3="5.64948"
                           zFract="0.2473402"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2261"
                           xFract="0.28497383"
                           y3="1.30914"
                           yFract="0.29188517"
                           z3="7.56235"
                           zFract="0.34795186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46159"
                           xFract="0.27193416"
                           y3="3.5772"
                           yFract="0.79757063"
                           z3="7.73873"
                           zFract="0.34891517"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81035"
                           xFract="0.79117489"
                           y3="1.2498"
                           yFract="0.27865475"
                           z3="7.74323"
                           zFract="0.3491225"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14248"
                           xFract="0.79025144"
                           y3="3.57699"
                           yFract="0.79752381"
                           z3="7.90292"
                           zFract="0.34892127"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.46111"
                           xFract="0.44431989"
                           y3="2.02421"
                           yFract="0.4513168"
                           z3="8.8739"
                           zFract="0.40503302"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01334"
                           xFract="0.93764017"
                           y3="2.02511"
                           yFract="0.45151746"
                           z3="9.02999"
                           zFract="0.40502661"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72748"
                           xFract="0.44332866"
                           y3="4.23754"
                           yFract="0.94479969"
                           z3="9.02771"
                           zFract="0.40493447"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05349"
                           xFract="0.13477389"
                           y3="0.62034"
                           yFract="0.13831068"
                           z3="5.36518"
                           zFract="0.24889015"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34767"
                           xFract="0.13462114"
                           y3="2.87453"
                           yFract="0.6409037"
                           z3="5.52285"
                           zFract="0.2488251"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65229"
                           xFract="0.6371908"
                           y3="0.6204"
                           yFract="0.13832406"
                           z3="5.52328"
                           zFract="0.24884553"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93635"
                           xFract="0.63603003"
                           y3="2.86605"
                           yFract="0.639013"
                           z3="5.64947"
                           zFract="0.24733968"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22621"
                           xFract="0.28498399"
                           y3="1.30924"
                           yFract="0.29190746"
                           z3="7.5625"
                           zFract="0.34795845"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46168"
                           xFract="0.27195822"
                           y3="3.57714"
                           yFract="0.79755726"
                           z3="7.73882"
                           zFract="0.34891926"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81057"
                           xFract="0.79122076"
                           y3="1.24977"
                           yFract="0.27864806"
                           z3="7.74331"
                           zFract="0.34912568"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14248"
                           xFract="0.79025588"
                           y3="3.57695"
                           yFract="0.79751489"
                           z3="7.9031"
                           zFract="0.34892983"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.46113"
                           xFract="0.44435041"
                           y3="2.02397"
                           yFract="0.45126329"
                           z3="8.87382"
                           zFract="0.40502959"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01333"
                           xFract="0.93763824"
                           y3="2.02511"
                           yFract="0.45151746"
                           z3="9.03022"
                           zFract="0.40503748"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72741"
                           xFract="0.4433229"
                           y3="4.23747"
                           yFract="0.94478409"
                           z3="9.02786"
                           zFract="0.40494186"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05359"
                           xFract="0.13479434"
                           y3="0.62033"
                           yFract="0.13830845"
                           z3="5.36521"
                           zFract="0.24889129"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34767"
                           xFract="0.13460893"
                           y3="2.87464"
                           yFract="0.64092822"
                           z3="5.52297"
                           zFract="0.24883058"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65236"
                           xFract="0.63719767"
                           y3="0.62046"
                           yFract="0.13833744"
                           z3="5.52341"
                           zFract="0.24885135"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93634"
                           xFract="0.63602366"
                           y3="2.86609"
                           yFract="0.63902192"
                           z3="5.64963"
                           zFract="0.24734719"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22603"
                           xFract="0.28496474"
                           y3="1.3091"
                           yFract="0.29187625"
                           z3="7.56251"
                           zFract="0.34795967"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46191"
                           xFract="0.27205156"
                           y3="3.5767"
                           yFract="0.79745915"
                           z3="7.73909"
                           zFract="0.34893206"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81068"
                           xFract="0.79122203"
                           y3="1.24995"
                           yFract="0.2786882"
                           z3="7.74339"
                           zFract="0.34912884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1426"
                           xFract="0.79027242"
                           y3="3.57701"
                           yFract="0.79752827"
                           z3="7.90333"
                           zFract="0.34894023"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.46124"
                           xFract="0.44440388"
                           y3="2.02368"
                           yFract="0.45119863"
                           z3="8.87384"
                           zFract="0.4050307"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01345"
                           xFract="0.93766588"
                           y3="2.02507"
                           yFract="0.45150854"
                           z3="9.03041"
                           zFract="0.40504616"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72758"
                           xFract="0.44337576"
                           y3="4.23729"
                           yFract="0.94474395"
                           z3="9.02819"
                           zFract="0.40495723"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05374"
                           xFract="0.13482445"
                           y3="0.62032"
                           yFract="0.13830622"
                           z3="5.36526"
                           zFract="0.24889323"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34766"
                           xFract="0.13459033"
                           y3="2.87479"
                           yFract="0.64096167"
                           z3="5.52314"
                           zFract="0.24883837"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65245"
                           xFract="0.63720508"
                           y3="0.62055"
                           yFract="0.1383575"
                           z3="5.52359"
                           zFract="0.24885943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93633"
                           xFract="0.63601506"
                           y3="2.86615"
                           yFract="0.6390353"
                           z3="5.64986"
                           zFract="0.24735796"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22576"
                           xFract="0.28493475"
                           y3="1.3089"
                           yFract="0.29183166"
                           z3="7.56253"
                           zFract="0.34796173"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46224"
                           xFract="0.2721831"
                           y3="3.57609"
                           yFract="0.79732315"
                           z3="7.73948"
                           zFract="0.34895051"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81084"
                           xFract="0.7912252"
                           y3="1.2502"
                           yFract="0.27874394"
                           z3="7.74349"
                           zFract="0.34913267"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14276"
                           xFract="0.79029335"
                           y3="3.5771"
                           yFract="0.79754834"
                           z3="7.90364"
                           zFract="0.34895423"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.46139"
                           xFract="0.44447842"
                           y3="2.02327"
                           yFract="0.45110722"
                           z3="8.87387"
                           zFract="0.40503237"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01363"
                           xFract="0.93770734"
                           y3="2.02501"
                           yFract="0.45149517"
                           z3="9.03067"
                           zFract="0.405058"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72783"
                           xFract="0.44345185"
                           y3="4.23704"
                           yFract="0.94468821"
                           z3="9.02866"
                           zFract="0.40497909"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05403"
                           xFract="0.13488385"
                           y3="0.62029"
                           yFract="0.13829953"
                           z3="5.36535"
                           zFract="0.24889669"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34764"
                           xFract="0.13455315"
                           y3="2.87509"
                           yFract="0.64102856"
                           z3="5.52347"
                           zFract="0.24885349"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65265"
                           xFract="0.63722486"
                           y3="0.62072"
                           yFract="0.13839541"
                           z3="5.52396"
                           zFract="0.24887602"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9363"
                           xFract="0.63599704"
                           y3="2.86626"
                           yFract="0.63905982"
                           z3="5.65033"
                           zFract="0.24738002"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22523"
                           xFract="0.28487671"
                           y3="1.3085"
                           yFract="0.29174247"
                           z3="7.56257"
                           zFract="0.34796581"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46289"
                           xFract="0.27244537"
                           y3="3.57486"
                           yFract="0.79704891"
                           z3="7.74025"
                           zFract="0.348987"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81115"
                           xFract="0.79122849"
                           y3="1.25071"
                           yFract="0.27885764"
                           z3="7.7437"
                           zFract="0.34914083"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1431"
                           xFract="0.79033909"
                           y3="3.57728"
                           yFract="0.79758847"
                           z3="7.90427"
                           zFract="0.34898265"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.4617"
                           xFract="0.44462831"
                           y3="2.02246"
                           yFract="0.45092662"
                           z3="8.87392"
                           zFract="0.40503519"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01397"
                           xFract="0.9377864"
                           y3="2.02489"
                           yFract="0.45146841"
                           z3="9.0312"
                           zFract="0.40508221"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72834"
                           xFract="0.44360487"
                           y3="4.23655"
                           yFract="0.94457896"
                           z3="9.02959"
                           zFract="0.40502228"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05387"
                           xFract="0.13485069"
                           y3="0.62031"
                           yFract="0.13830399"
                           z3="5.3653"
                           zFract="0.24889476"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34765"
                           xFract="0.13457396"
                           y3="2.87492"
                           yFract="0.64099065"
                           z3="5.52328"
                           zFract="0.24884478"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65254"
                           xFract="0.6372147"
                           y3="0.62062"
                           yFract="0.13837311"
                           z3="5.52375"
                           zFract="0.2488666"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93632"
                           xFract="0.63600757"
                           y3="2.8662"
                           yFract="0.63904645"
                           z3="5.65006"
                           zFract="0.24736733"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22553"
                           xFract="0.28491028"
                           y3="1.30872"
                           yFract="0.29179152"
                           z3="7.56255"
                           zFract="0.34796363"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46252"
                           xFract="0.27229721"
                           y3="3.57555"
                           yFract="0.79720275"
                           z3="7.73982"
                           zFract="0.34896664"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81098"
                           xFract="0.79122783"
                           y3="1.25042"
                           yFract="0.27879299"
                           z3="7.74358"
                           zFract="0.34913615"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14291"
                           xFract="0.79031347"
                           y3="3.57718"
                           yFract="0.79756617"
                           z3="7.90392"
                           zFract="0.34896687"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.46153"
                           xFract="0.44454436"
                           y3="2.02292"
                           yFract="0.45102918"
                           z3="8.87389"
                           zFract="0.40503349"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.01378"
                           xFract="0.93774301"
                           y3="2.02495"
                           yFract="0.45148179"
                           z3="9.0309"
                           zFract="0.40506851"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72805"
                           xFract="0.44351771"
                           y3="4.23683"
                           yFract="0.94464139"
                           z3="9.02907"
                           zFract="0.40499813"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05391"
                           xFract="0.13486509"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.36543"
                           zFract="0.24890087"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3477"
                           xFract="0.13457141"
                           y3="2.87503"
                           yFract="0.64101518"
                           z3="5.52342"
                           zFract="0.24885106"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65261"
                           xFract="0.63722046"
                           y3="0.62069"
                           yFract="0.13838872"
                           z3="5.52385"
                           zFract="0.24887099"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93635"
                           xFract="0.63601004"
                           y3="2.86623"
                           yFract="0.63905314"
                           z3="5.65036"
                           zFract="0.24738134"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22521"
                           xFract="0.28492504"
                           y3="1.30803"
                           yFract="0.29163768"
                           z3="7.56257"
                           zFract="0.34796665"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46272"
                           xFract="0.27234476"
                           y3="3.57547"
                           yFract="0.79718491"
                           z3="7.74012"
                           zFract="0.34898034"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81121"
                           xFract="0.79129007"
                           y3="1.25026"
                           yFract="0.27875731"
                           z3="7.74345"
                           zFract="0.34912962"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14335"
                           xFract="0.79037854"
                           y3="3.57736"
                           yFract="0.79760631"
                           z3="7.90412"
                           zFract="0.34897472"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.46175"
                           xFract="0.44461243"
                           y3="2.02269"
                           yFract="0.4509779"
                           z3="8.87424"
                           zFract="0.40504974"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.0139"
                           xFract="0.93778953"
                           y3="2.02474"
                           yFract="0.45143497"
                           z3="9.0312"
                           zFract="0.40508266"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.72829"
                           xFract="0.44356855"
                           y3="4.23679"
                           yFract="0.94463247"
                           z3="9.0295"
                           zFract="0.40501778"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O3">
                     <atomArray count="16 3" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1064.7342</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">0.003 0.001 0.002 0.001 -0.000 -0.000 -0.000 0.001 0.002 0.002 0.002 0.003 -0.011 -0.009 -0.009 -0.009 0.010 0.010 0.010</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="19">0.003 0.003 0.003 0.003 0.002 0.002 0.002 0.002 0.003 0.003 0.003 0.003 -0.004 -0.003 -0.003 -0.003 0.539 0.539 0.539</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="19">0.004 0.006 0.006 0.006 0.005 0.005 0.005 0.007 0.003 0.003 0.003 0.003 0.392 0.230 0.230 0.230 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="19">0.010 0.010 0.010 0.010 0.007 0.007 0.007 0.010 0.008 0.008 0.008 0.009 0.377 0.218 0.218 0.218 0.549 0.549 0.549</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.009</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.638</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">1.135</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">2.782</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-40.57456210</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-40.53784752</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-40.56232391</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.7488</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2252304E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.33686918"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.33686744"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.83686841"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.8368686"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.48686589"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.48686608"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.98686705"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.98686724"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05391"
                        xFract="0.13486509"
                        y3="0.62025"
                        yFract="0.13829061"
                        z3="5.36543"
                        zFract="0.24890087"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3477"
                        xFract="0.13457141"
                        y3="2.87503"
                        yFract="0.64101518"
                        z3="5.52342"
                        zFract="0.24885106"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65261"
                        xFract="0.63722046"
                        y3="0.62069"
                        yFract="0.13838872"
                        z3="5.52385"
                        zFract="0.24887099"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93635"
                        xFract="0.63601004"
                        y3="2.86623"
                        yFract="0.63905314"
                        z3="5.65036"
                        zFract="0.24738134"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22521"
                        xFract="0.28492504"
                        y3="1.30803"
                        yFract="0.29163768"
                        z3="7.56257"
                        zFract="0.34796665"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.46272"
                        xFract="0.27234476"
                        y3="3.57547"
                        yFract="0.79718491"
                        z3="7.74012"
                        zFract="0.34898034"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81121"
                        xFract="0.79129007"
                        y3="1.25026"
                        yFract="0.27875731"
                        z3="7.74345"
                        zFract="0.34912962"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.14335"
                        xFract="0.79037854"
                        y3="3.57736"
                        yFract="0.79760631"
                        z3="7.90412"
                        zFract="0.34897472"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.46175"
                        xFract="0.44461243"
                        y3="2.02269"
                        yFract="0.4509779"
                        z3="8.87424"
                        zFract="0.40504974"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.0139"
                        xFract="0.93778953"
                        y3="2.02474"
                        yFract="0.45143497"
                        z3="9.0312"
                        zFract="0.40508266"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.72829"
                        xFract="0.44356855"
                        y3="4.23679"
                        yFract="0.94463247"
                        z3="9.0295"
                        zFract="0.40501778"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Cu16O3">
                  <atomArray count="16 3" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1064.7342</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
