<?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">2025-04-15T22:27:51.000</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="1.05628671"
                        xFract="0.13494112"
                        y3="0.62370263"
                        yFract="0.13906041"
                        z3="5.39605727"
                        zFract="0.25033231"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35085683"
                        xFract="0.13682788"
                        y3="2.86020803"
                        yFract="0.63771048"
                        z3="5.48390741"
                        zFract="0.2470037"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64265053"
                        xFract="0.63496087"
                        y3="0.62369854"
                        yFract="0.1390595"
                        z3="5.55437078"
                        zFract="0.25033375"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93700915"
                        xFract="0.63680184"
                        y3="2.86024808"
                        yFract="0.63771941"
                        z3="5.64221908"
                        zFract="0.24700559"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21006126"
                        xFract="0.29705323"
                        y3="1.17245845"
                        yFract="0.26141072"
                        z3="7.68235398"
                        zFract="0.35388455"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51125576"
                        xFract="0.28477743"
                        y3="3.54801423"
                        yFract="0.79106339"
                        z3="7.65623291"
                        zFract="0.3449309"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79641655"
                        xFract="0.79710139"
                        y3="1.17218373"
                        yFract="0.26134947"
                        z3="7.8406667"
                        zFract="0.35388643"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09764546"
                        xFract="0.784809"
                        y3="3.54794879"
                        yFract="0.7910488"
                        z3="7.81457933"
                        zFract="0.34493392"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.43608548"
                        xFract="0.43529671"
                        y3="2.06189349"
                        yFract="0.45971869"
                        z3="8.84274204"
                        zFract="0.40357321"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.02244041"
                        xFract="0.93532841"
                        y3="2.06176634"
                        yFract="0.45969034"
                        z3="9.00106316"
                        zFract="0.40357524"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                  <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                  <bond atomRefs2="a6 a12" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Cu16O2">
                  <atomArray count="16 2" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1048.7348000000002</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="1.0562867"
                        xFract="0.13494112"
                        y3="0.62370263"
                        yFract="0.13906041"
                        z3="5.39605729"
                        zFract="0.25033231"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35085685"
                        xFract="0.13682788"
                        y3="2.86020802"
                        yFract="0.63771048"
                        z3="5.48390739"
                        zFract="0.2470037"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64265052"
                        xFract="0.63496087"
                        y3="0.62369855"
                        yFract="0.1390595"
                        z3="5.55437067"
                        zFract="0.25033374"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93700915"
                        xFract="0.63680184"
                        y3="2.86024808"
                        yFract="0.63771941"
                        z3="5.64221902"
                        zFract="0.24700559"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21006126"
                        xFract="0.29705323"
                        y3="1.17245846"
                        yFract="0.26141072"
                        z3="7.68235391"
                        zFract="0.35388455"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51125576"
                        xFract="0.28477743"
                        y3="3.54801424"
                        yFract="0.79106339"
                        z3="7.65623291"
                        zFract="0.3449309"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79641656"
                        xFract="0.79710139"
                        y3="1.17218373"
                        yFract="0.26134947"
                        z3="7.84066675"
                        zFract="0.35388643"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09764545"
                        xFract="0.784809"
                        y3="3.54794879"
                        yFract="0.7910488"
                        z3="7.81457933"
                        zFract="0.34493392"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.43608546"
                        xFract="0.43529671"
                        y3="2.06189348"
                        yFract="0.45971869"
                        z3="8.84274213"
                        zFract="0.40357321"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.02244041"
                        xFract="0.93532841"
                        y3="2.06176633"
                        yFract="0.45969034"
                        z3="9.0010631"
                        zFract="0.40357524"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                  <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                  <bond atomRefs2="a6 a12" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Cu16O2">
                  <atomArray count="16 2" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1048.7348000000002</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">188.3760</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 2</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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                           z3="5.48391"
                           zFract="0.24700381"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64265"
                           xFract="0.63496061"
                           y3="0.6237"
                           yFract="0.13905982"
                           z3="5.55437"
                           zFract="0.25033371"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93701"
                           xFract="0.63680179"
                           y3="2.86025"
                           yFract="0.63771984"
                           z3="5.64222"
                           zFract="0.24700563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21006"
                           xFract="0.29705281"
                           y3="1.17246"
                           yFract="0.26141107"
                           z3="7.68235"
                           zFract="0.35388436"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51126"
                           xFract="0.28477872"
                           y3="3.54801"
                           yFract="0.79106245"
                           z3="7.65623"
                           zFract="0.34493076"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79642"
                           xFract="0.79710247"
                           y3="1.17218"
                           yFract="0.26134864"
                           z3="7.84067"
                           zFract="0.35388658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09765"
                           xFract="0.78480974"
                           y3="3.54795"
                           yFract="0.79104907"
                           z3="7.81458"
                           zFract="0.34493394"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.43609"
                           xFract="0.43529797"
                           y3="2.06189"
                           yFract="0.45971791"
                           z3="8.84274"
                           zFract="0.40357311"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.02244"
                           xFract="0.93532792"
                           y3="2.06177"
                           yFract="0.45969116"
                           z3="9.00106"
                           zFract="0.40357509"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O2">
                     <atomArray count="16 2" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1048.7348000000002</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="1.05629"
                           xFract="0.13494649"
                           y3="0.62366"
                           yFract="0.13905091"
                           z3="5.39605"
                           zFract="0.25033203"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35085"
                           xFract="0.13682967"
                           y3="2.86018"
                           yFract="0.63770423"
                           z3="5.48382"
                           zFract="0.24699965"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64264"
                           xFract="0.63496423"
                           y3="0.62365"
                           yFract="0.13904868"
                           z3="5.55437"
                           zFract="0.25033382"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93701"
                           xFract="0.63680401"
                           y3="2.86023"
                           yFract="0.63771538"
                           z3="5.64213"
                           zFract="0.24700142"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21015"
                           xFract="0.29714574"
                           y3="1.17178"
                           yFract="0.26125945"
                           z3="7.68092"
                           zFract="0.35381782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51132"
                           xFract="0.28475478"
                           y3="3.54833"
                           yFract="0.79113379"
                           z3="7.65545"
                           zFract="0.34489327"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79649"
                           xFract="0.79718708"
                           y3="1.17154"
                           yFract="0.26120594"
                           z3="7.83925"
                           zFract="0.3538205"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09768"
                           xFract="0.78478"
                           y3="3.54827"
                           yFract="0.79112042"
                           z3="7.81378"
                           zFract="0.3448956"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.4360"
                           xFract="0.43523281"
                           y3="2.06232"
                           yFract="0.45981378"
                           z3="8.84489"
                           zFract="0.40367402"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.02229"
                           xFract="0.9352445"
                           y3="2.06226"
                           yFract="0.45980041"
                           z3="9.00325"
                           zFract="0.40367796"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O2">
                     <atomArray count="16 2" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1048.7348000000002</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="1.0563"
                           xFract="0.13495953"
                           y3="0.62356"
                           yFract="0.13902861"
                           z3="5.39604"
                           zFract="0.2503317"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35082"
                           xFract="0.13682942"
                           y3="2.86013"
                           yFract="0.63769308"
                           z3="5.48362"
                           zFract="0.24699039"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64263"
                           xFract="0.6349734"
                           y3="0.62355"
                           yFract="0.13902638"
                           z3="5.55436"
                           zFract="0.25033355"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9370"
                           xFract="0.63680874"
                           y3="2.86017"
                           yFract="0.637702"
                           z3="5.64193"
                           zFract="0.24699212"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21037"
                           xFract="0.29736597"
                           y3="1.17018"
                           yFract="0.26090272"
                           z3="7.67753"
                           zFract="0.35366002"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51147"
                           xFract="0.2847027"
                           y3="3.54906"
                           yFract="0.79129655"
                           z3="7.6536"
                           zFract="0.34480439"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79665"
                           xFract="0.79738794"
                           y3="1.17001"
                           yFract="0.26086482"
                           z3="7.8359"
                           zFract="0.35366464"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09778"
                           xFract="0.78471604"
                           y3="3.54902"
                           yFract="0.79128764"
                           z3="7.8119"
                           zFract="0.34480541"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.43578"
                           xFract="0.435077"
                           y3="2.06334"
                           yFract="0.4600412"
                           z3="8.84996"
                           zFract="0.403912"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.02194"
                           xFract="0.93504801"
                           y3="2.06342"
                           yFract="0.46005904"
                           z3="9.00843"
                           zFract="0.40392127"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O2">
                     <atomArray count="16 2" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1048.7348000000002</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="1.0563"
                           xFract="0.13496397"
                           y3="0.62352"
                           yFract="0.13901969"
                           z3="5.39603"
                           zFract="0.25033129"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35081"
                           xFract="0.13683082"
                           y3="2.8601"
                           yFract="0.63768639"
                           z3="5.48352"
                           zFract="0.24698575"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64263"
                           xFract="0.63497895"
                           y3="0.6235"
                           yFract="0.13901523"
                           z3="5.55435"
                           zFract="0.25033316"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9370"
                           xFract="0.63681096"
                           y3="2.86015"
                           yFract="0.63769754"
                           z3="5.64183"
                           zFract="0.24698744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21047"
                           xFract="0.29746971"
                           y3="1.16942"
                           yFract="0.26073327"
                           z3="7.67593"
                           zFract="0.35358556"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51154"
                           xFract="0.28467737"
                           y3="3.54941"
                           yFract="0.79137459"
                           z3="7.65273"
                           zFract="0.34476259"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79673"
                           xFract="0.79748337"
                           y3="1.16929"
                           yFract="0.26070428"
                           z3="7.83432"
                           zFract="0.35359111"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09782"
                           xFract="0.78468379"
                           y3="3.54938"
                           yFract="0.7913679"
                           z3="7.81101"
                           zFract="0.34476273"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.43568"
                           xFract="0.43500547"
                           y3="2.06381"
                           yFract="0.46014599"
                           z3="8.85234"
                           zFract="0.40402372"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.02178"
                           xFract="0.93495599"
                           y3="2.06397"
                           yFract="0.46018167"
                           z3="9.01086"
                           zFract="0.40403538"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O2">
                     <atomArray count="16 2" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1048.7348000000002</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="1.0563"
                           xFract="0.13496508"
                           y3="0.62351"
                           yFract="0.13901746"
                           z3="5.39603"
                           zFract="0.25033131"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3508"
                           xFract="0.13683"
                           y3="2.86009"
                           yFract="0.63768416"
                           z3="5.4835"
                           zFract="0.24698485"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64262"
                           xFract="0.63497924"
                           y3="0.62348"
                           yFract="0.13901077"
                           z3="5.55435"
                           zFract="0.25033322"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9370"
                           xFract="0.63681207"
                           y3="2.86014"
                           yFract="0.63769531"
                           z3="5.64181"
                           zFract="0.24698651"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21049"
                           xFract="0.29749246"
                           y3="1.16925"
                           yFract="0.26069537"
                           z3="7.67556"
                           zFract="0.35356834"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51156"
                           xFract="0.28467235"
                           y3="3.54949"
                           yFract="0.79139243"
                           z3="7.65252"
                           zFract="0.3447525"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79675"
                           xFract="0.79750612"
                           y3="1.16912"
                           yFract="0.26066638"
                           z3="7.83395"
                           zFract="0.35357389"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09783"
                           xFract="0.78467684"
                           y3="3.54946"
                           yFract="0.79138574"
                           z3="7.8108"
                           zFract="0.34475267"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.43566"
                           xFract="0.43498827"
                           y3="2.06393"
                           yFract="0.46017275"
                           z3="8.85291"
                           zFract="0.40405045"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.02174"
                           xFract="0.93493382"
                           y3="2.0641"
                           yFract="0.46021065"
                           z3="9.01144"
                           zFract="0.40406263"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O2">
                     <atomArray count="16 2" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1048.7348000000002</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="1.0563"
                           xFract="0.13496508"
                           y3="0.62351"
                           yFract="0.13901746"
                           z3="5.39603"
                           zFract="0.25033131"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3508"
                           xFract="0.13682889"
                           y3="2.8601"
                           yFract="0.63768639"
                           z3="5.48351"
                           zFract="0.24698531"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64262"
                           xFract="0.63497813"
                           y3="0.62349"
                           yFract="0.139013"
                           z3="5.55435"
                           zFract="0.25033321"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9370"
                           xFract="0.63681207"
                           y3="2.86014"
                           yFract="0.63769531"
                           z3="5.64182"
                           zFract="0.24698698"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21048"
                           xFract="0.29748164"
                           y3="1.16933"
                           yFract="0.2607132"
                           z3="7.67573"
                           zFract="0.35357625"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51155"
                           xFract="0.28467486"
                           y3="3.54945"
                           yFract="0.79138351"
                           z3="7.65262"
                           zFract="0.34475731"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79674"
                           xFract="0.7974953"
                           y3="1.1692"
                           yFract="0.26068422"
                           z3="7.83412"
                           zFract="0.35358181"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09783"
                           xFract="0.78468128"
                           y3="3.54942"
                           yFract="0.79137682"
                           z3="7.8109"
                           zFract="0.34475745"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.43567"
                           xFract="0.43499687"
                           y3="2.06387"
                           yFract="0.46015937"
                           z3="8.85264"
                           zFract="0.40403779"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.02176"
                           xFract="0.93494435"
                           y3="2.06404"
                           yFract="0.46019727"
                           z3="9.01117"
                           zFract="0.40404994"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O2">
                     <atomArray count="16 2" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1048.7348000000002</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="1.05632"
                           xFract="0.13496784"
                           y3="0.62352"
                           yFract="0.13901969"
                           z3="5.39578"
                           zFract="0.25031945"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35079"
                           xFract="0.13683695"
                           y3="2.86001"
                           yFract="0.63766633"
                           z3="5.48336"
                           zFract="0.24697841"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64264"
                           xFract="0.634982"
                           y3="0.62349"
                           yFract="0.139013"
                           z3="5.55409"
                           zFract="0.25032089"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9370"
                           xFract="0.63682207"
                           y3="2.86005"
                           yFract="0.63767525"
                           z3="5.64167"
                           zFract="0.24698006"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21052"
                           xFract="0.29738164"
                           y3="1.1703"
                           yFract="0.26092947"
                           z3="7.67523"
                           zFract="0.35355094"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51159"
                           xFract="0.28480365"
                           y3="3.54836"
                           yFract="0.79114048"
                           z3="7.65238"
                           zFract="0.3447477"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79682"
                           xFract="0.79740193"
                           y3="1.17018"
                           yFract="0.26090272"
                           z3="7.83361"
                           zFract="0.35355589"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09786"
                           xFract="0.78480814"
                           y3="3.54833"
                           yFract="0.79113379"
                           z3="7.81067"
                           zFract="0.34474834"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.4355"
                           xFract="0.43494068"
                           y3="2.06408"
                           yFract="0.46020619"
                           z3="8.85341"
                           zFract="0.40407424"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.02168"
                           xFract="0.93490223"
                           y3="2.06428"
                           yFract="0.46025078"
                           z3="9.01187"
                           zFract="0.40408277"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O2">
                     <atomArray count="16 2" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1048.7348000000002</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="1.05638"
                           xFract="0.13497722"
                           y3="0.62354"
                           yFract="0.13902415"
                           z3="5.39501"
                           zFract="0.25028293"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35077"
                           xFract="0.13686307"
                           y3="2.85974"
                           yFract="0.63760613"
                           z3="5.48293"
                           zFract="0.24695865"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64268"
                           xFract="0.63498751"
                           y3="0.62351"
                           yFract="0.13901746"
                           z3="5.55332"
                           zFract="0.25028444"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93701"
                           xFract="0.63685399"
                           y3="2.85978"
                           yFract="0.63761505"
                           z3="5.64123"
                           zFract="0.24695973"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21063"
                           xFract="0.29707972"
                           y3="1.17321"
                           yFract="0.26157829"
                           z3="7.67371"
                           zFract="0.35347409"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51172"
                           xFract="0.28519306"
                           y3="3.54508"
                           yFract="0.79040918"
                           z3="7.65168"
                           zFract="0.34471979"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79705"
                           xFract="0.79712209"
                           y3="1.1731"
                           yFract="0.26155376"
                           z3="7.83207"
                           zFract="0.35347774"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09796"
                           xFract="0.78519287"
                           y3="3.54504"
                           yFract="0.79040026"
                           z3="7.80996"
                           zFract="0.34472007"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.4350"
                           xFract="0.43477627"
                           y3="2.06469"
                           yFract="0.4603422"
                           z3="8.8557"
                           zFract="0.40418263"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.02146"
                           xFract="0.93477751"
                           y3="2.06502"
                           yFract="0.46041577"
                           z3="9.01397"
                           zFract="0.40418119"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O2">
                     <atomArray count="16 2" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1048.7348000000002</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="1.05651"
                           xFract="0.13499791"
                           y3="0.62358"
                           yFract="0.13903307"
                           z3="5.39349"
                           zFract="0.25021082"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35071"
                           xFract="0.13691034"
                           y3="2.85921"
                           yFract="0.63748796"
                           z3="5.48206"
                           zFract="0.24691869"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64277"
                           xFract="0.63500269"
                           y3="0.62353"
                           yFract="0.13902192"
                           z3="5.55177"
                           zFract="0.25021106"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93701"
                           xFract="0.63691396"
                           y3="2.85924"
                           yFract="0.63749465"
                           z3="5.64035"
                           zFract="0.24691914"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21085"
                           xFract="0.29647475"
                           y3="1.17904"
                           yFract="0.26287814"
                           z3="7.67069"
                           zFract="0.35332133"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51199"
                           xFract="0.28597383"
                           y3="3.53852"
                           yFract="0.78894656"
                           z3="7.65027"
                           zFract="0.34466349"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79751"
                           xFract="0.7965602"
                           y3="1.17896"
                           yFract="0.2628603"
                           z3="7.8290"
                           zFract="0.35332188"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09817"
                           xFract="0.78596314"
                           y3="3.53847"
                           yFract="0.78893541"
                           z3="7.80855"
                           zFract="0.34466396"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.43398"
                           xFract="0.43444247"
                           y3="2.06592"
                           yFract="0.46061644"
                           z3="8.86027"
                           zFract="0.404399"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.02102"
                           xFract="0.93452918"
                           y3="2.06649"
                           yFract="0.46074353"
                           z3="9.01816"
                           zFract="0.40437756"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O2">
                     <atomArray count="16 2" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1048.7348000000002</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="1.05642"
                           xFract="0.13498384"
                           y3="0.62355"
                           yFract="0.13902638"
                           z3="5.39455"
                           zFract="0.25026111"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35075"
                           xFract="0.13687698"
                           y3="2.85958"
                           yFract="0.63757046"
                           z3="5.48267"
                           zFract="0.24694671"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64271"
                           xFract="0.63499331"
                           y3="0.62351"
                           yFract="0.13901746"
                           z3="5.55285"
                           zFract="0.25026219"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93701"
                           xFract="0.63687176"
                           y3="2.85962"
                           yFract="0.63757937"
                           z3="5.64096"
                           zFract="0.24694727"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2107"
                           xFract="0.29689667"
                           y3="1.17498"
                           yFract="0.26197292"
                           z3="7.6728"
                           zFract="0.35342803"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5118"
                           xFract="0.28542843"
                           y3="3.5431"
                           yFract="0.78996772"
                           z3="7.65125"
                           zFract="0.34470259"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79719"
                           xFract="0.79695147"
                           y3="1.17488"
                           yFract="0.26195063"
                           z3="7.83114"
                           zFract="0.35343051"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09803"
                           xFract="0.78542741"
                           y3="3.54305"
                           yFract="0.78995657"
                           z3="7.80953"
                           zFract="0.34470292"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.43469"
                           xFract="0.43467524"
                           y3="2.06506"
                           yFract="0.46042469"
                           z3="8.85708"
                           zFract="0.40424798"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.02133"
                           xFract="0.93470351"
                           y3="2.06546"
                           yFract="0.46051388"
                           z3="9.01524"
                           zFract="0.40424071"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O2">
                     <atomArray count="16 2" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1048.7348000000002</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="1.05643"
                           xFract="0.13501354"
                           y3="0.6233"
                           yFract="0.13897064"
                           z3="5.39458"
                           zFract="0.25026292"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35073"
                           xFract="0.13688533"
                           y3="2.85947"
                           yFract="0.63754593"
                           z3="5.48239"
                           zFract="0.24693375"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64271"
                           xFract="0.63501996"
                           y3="0.62327"
                           yFract="0.13896395"
                           z3="5.55289"
                           zFract="0.25026448"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93699"
                           xFract="0.63688011"
                           y3="2.85951"
                           yFract="0.63755485"
                           z3="5.64068"
                           zFract="0.24693431"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21064"
                           xFract="0.29681399"
                           y3="1.17562"
                           yFract="0.26211562"
                           z3="7.67258"
                           zFract="0.35341676"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51183"
                           xFract="0.28541646"
                           y3="3.54326"
                           yFract="0.79000339"
                           z3="7.65077"
                           zFract="0.34467961"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79705"
                           xFract="0.79684555"
                           y3="1.17559"
                           yFract="0.26210893"
                           z3="7.83099"
                           zFract="0.35342266"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09805"
                           xFract="0.78539796"
                           y3="3.54335"
                           yFract="0.79002346"
                           z3="7.80899"
                           zFract="0.3446769"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.43496"
                           xFract="0.4347752"
                           y3="2.06463"
                           yFract="0.46032882"
                           z3="8.85718"
                           zFract="0.40425263"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.02135"
                           xFract="0.93475624"
                           y3="2.06502"
                           yFract="0.46041577"
                           z3="9.01559"
                           zFract="0.40425789"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O2">
                     <atomArray count="16 2" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1048.7348000000002</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="1.05646"
                           xFract="0.13509486"
                           y3="0.62262"
                           yFract="0.13881903"
                           z3="5.39467"
                           zFract="0.25026821"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35069"
                           xFract="0.13690869"
                           y3="2.85919"
                           yFract="0.6374835"
                           z3="5.48166"
                           zFract="0.24689992"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64273"
                           xFract="0.63509602"
                           y3="0.62262"
                           yFract="0.13881903"
                           z3="5.55299"
                           zFract="0.25027022"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93694"
                           xFract="0.63690487"
                           y3="2.8592"
                           yFract="0.63748573"
                           z3="5.63994"
                           zFract="0.24690008"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21048"
                           xFract="0.29659647"
                           y3="1.1773"
                           yFract="0.26249019"
                           z3="7.67202"
                           zFract="0.35338801"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5119"
                           xFract="0.28538113"
                           y3="3.5437"
                           yFract="0.79010149"
                           z3="7.64951"
                           zFract="0.34461926"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79667"
                           xFract="0.79656217"
                           y3="1.17748"
                           yFract="0.26253032"
                           z3="7.83058"
                           zFract="0.35340127"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09811"
                           xFract="0.78532293"
                           y3="3.54413"
                           yFract="0.79019736"
                           z3="7.80754"
                           zFract="0.34460706"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.43566"
                           xFract="0.43503603"
                           y3="2.0635"
                           yFract="0.46007688"
                           z3="8.85744"
                           zFract="0.40426476"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.02142"
                           xFract="0.93489972"
                           y3="2.06385"
                           yFract="0.46015491"
                           z3="9.01651"
                           zFract="0.40430302"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O2">
                     <atomArray count="16 2" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1048.7348000000002</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="1.05645"
                           xFract="0.13507627"
                           y3="0.62277"
                           yFract="0.13885247"
                           z3="5.39465"
                           zFract="0.25026704"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3507"
                           xFract="0.13690396"
                           y3="2.85925"
                           yFract="0.63749688"
                           z3="5.48181"
                           zFract="0.24690686"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64273"
                           xFract="0.63508158"
                           y3="0.62275"
                           yFract="0.13884801"
                           z3="5.55297"
                           zFract="0.25026906"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93695"
                           xFract="0.63689903"
                           y3="2.85927"
                           yFract="0.63750134"
                           z3="5.6401"
                           zFract="0.24690748"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21051"
                           xFract="0.29664114"
                           y3="1.17695"
                           yFract="0.26241215"
                           z3="7.67214"
                           zFract="0.35339417"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51188"
                           xFract="0.28538726"
                           y3="3.54361"
                           yFract="0.79008142"
                           z3="7.64977"
                           zFract="0.34463173"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79675"
                           xFract="0.79662206"
                           y3="1.17708"
                           yFract="0.26244114"
                           z3="7.83067"
                           zFract="0.35340595"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0981"
                           xFract="0.78533988"
                           y3="3.54396"
                           yFract="0.79015946"
                           z3="7.80785"
                           zFract="0.34462198"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.43552"
                           xFract="0.43498231"
                           y3="2.06374"
                           yFract="0.46013039"
                           z3="8.85738"
                           zFract="0.40426193"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.02141"
                           xFract="0.93487002"
                           y3="2.0641"
                           yFract="0.46021065"
                           z3="9.01632"
                           zFract="0.40429367"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O2">
                     <atomArray count="16 2" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1048.7348000000002</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="1.05643"
                           xFract="0.13509572"
                           y3="0.62256"
                           yFract="0.13880565"
                           z3="5.39466"
                           zFract="0.25026792"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35066"
                           xFract="0.13692288"
                           y3="2.85901"
                           yFract="0.63744337"
                           z3="5.48141"
                           zFract="0.24688852"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64271"
                           xFract="0.6350966"
                           y3="0.62258"
                           yFract="0.13881011"
                           z3="5.55293"
                           zFract="0.25026751"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93692"
                           xFract="0.636921"
                           y3="2.85902"
                           yFract="0.6374456"
                           z3="5.63969"
                           zFract="0.24688865"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21044"
                           xFract="0.29655653"
                           y3="1.17759"
                           yFract="0.26255485"
                           z3="7.67187"
                           zFract="0.35338057"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51183"
                           xFract="0.28535316"
                           y3="3.54383"
                           yFract="0.79013048"
                           z3="7.64966"
                           zFract="0.34462632"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79703"
                           xFract="0.79662178"
                           y3="1.17757"
                           yFract="0.26255039"
                           z3="7.83026"
                           zFract="0.35338499"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09809"
                           xFract="0.78534239"
                           y3="3.54392"
                           yFract="0.79015054"
                           z3="7.80788"
                           zFract="0.34462349"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.43552"
                           xFract="0.43500896"
                           y3="2.0635"
                           yFract="0.46007688"
                           z3="8.85751"
                           zFract="0.40426846"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.0217"
                           xFract="0.9349383"
                           y3="2.06399"
                           yFract="0.46018613"
                           z3="9.01575"
                           zFract="0.40426614"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O2">
                     <atomArray count="16 2" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1048.7348000000002</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="1.05641"
                           xFract="0.13510741"
                           y3="0.62242"
                           yFract="0.13877444"
                           z3="5.39467"
                           zFract="0.25026869"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35063"
                           xFract="0.13693596"
                           y3="2.85884"
                           yFract="0.63740547"
                           z3="5.48112"
                           zFract="0.24687521"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64271"
                           xFract="0.63510992"
                           y3="0.62246"
                           yFract="0.13878335"
                           z3="5.5529"
                           zFract="0.2502663"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93689"
                           xFract="0.63693408"
                           y3="2.85885"
                           yFract="0.63740769"
                           z3="5.63939"
                           zFract="0.24687488"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21038"
                           xFract="0.29649495"
                           y3="1.17804"
                           yFract="0.26265518"
                           z3="7.67168"
                           zFract="0.35337103"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5118"
                           xFract="0.28532848"
                           y3="3.5440"
                           yFract="0.79016838"
                           z3="7.64957"
                           zFract="0.34462188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79723"
                           xFract="0.79662046"
                           y3="1.17793"
                           yFract="0.26263065"
                           z3="7.82996"
                           zFract="0.35336967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09809"
                           xFract="0.78534461"
                           y3="3.5439"
                           yFract="0.79014608"
                           z3="7.80791"
                           zFract="0.34462494"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.43552"
                           xFract="0.43502895"
                           y3="2.06332"
                           yFract="0.46003674"
                           z3="8.85759"
                           zFract="0.40427253"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.02191"
                           xFract="0.93498779"
                           y3="2.06391"
                           yFract="0.46016829"
                           z3="9.01534"
                           zFract="0.40424634"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O2">
                     <atomArray count="16 2" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1048.7348000000002</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="1.05636"
                           xFract="0.13512328"
                           y3="0.62219"
                           yFract="0.13872316"
                           z3="5.3946"
                           zFract="0.25026591"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35058"
                           xFract="0.13695295"
                           y3="2.8586"
                           yFract="0.63735195"
                           z3="5.48077"
                           zFract="0.24685926"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64266"
                           xFract="0.63512358"
                           y3="0.62225"
                           yFract="0.13873653"
                           z3="5.55284"
                           zFract="0.25026397"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93684"
                           xFract="0.63695218"
                           y3="2.8586"
                           yFract="0.63735195"
                           z3="5.63904"
                           zFract="0.24685894"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21064"
                           xFract="0.29650412"
                           y3="1.17841"
                           yFract="0.26273767"
                           z3="7.67113"
                           zFract="0.35334373"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51177"
                           xFract="0.28531935"
                           y3="3.54403"
                           yFract="0.79017507"
                           z3="7.64968"
                           zFract="0.3446271"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79736"
                           xFract="0.79661116"
                           y3="1.17824"
                           yFract="0.26269977"
                           z3="7.82933"
                           zFract="0.35333907"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09805"
                           xFract="0.78531355"
                           y3="3.54411"
                           yFract="0.7901929"
                           z3="7.80793"
                           zFract="0.34462565"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.43578"
                           xFract="0.43506034"
                           y3="2.06349"
                           yFract="0.46007465"
                           z3="8.85738"
                           zFract="0.4042616"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.02212"
                           xFract="0.93502616"
                           y3="2.06393"
                           yFract="0.46017275"
                           z3="9.01504"
                           zFract="0.40423155"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O2">
                     <atomArray count="16 2" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1048.7348000000002</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="1.05627"
                           xFract="0.13515919"
                           y3="0.62171"
                           yFract="0.13861614"
                           z3="5.39445"
                           zFract="0.2502599"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35045"
                           xFract="0.13698446"
                           y3="2.85809"
                           yFract="0.63723825"
                           z3="5.48003"
                           zFract="0.24682559"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64256"
                           xFract="0.63515423"
                           y3="0.6218"
                           yFract="0.1386362"
                           z3="5.5527"
                           zFract="0.25025841"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93673"
                           xFract="0.63698866"
                           y3="2.85808"
                           yFract="0.63723602"
                           z3="5.63829"
                           zFract="0.24682476"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21121"
                           xFract="0.29652436"
                           y3="1.17922"
                           yFract="0.26291827"
                           z3="7.66995"
                           zFract="0.3532851"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5117"
                           xFract="0.28529804"
                           y3="3.5441"
                           yFract="0.79019067"
                           z3="7.6499"
                           zFract="0.34463756"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79764"
                           xFract="0.79658866"
                           y3="1.17893"
                           yFract="0.26285361"
                           z3="7.82797"
                           zFract="0.35327299"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09797"
                           xFract="0.78524811"
                           y3="3.54456"
                           yFract="0.79029324"
                           z3="7.80797"
                           zFract="0.34462702"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.43634"
                           xFract="0.43512751"
                           y3="2.06386"
                           yFract="0.46015714"
                           z3="8.85693"
                           zFract="0.40423815"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.02255"
                           xFract="0.93510374"
                           y3="2.06398"
                           yFract="0.4601839"
                           z3="9.01439"
                           zFract="0.40419958"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Cu16O2">
                     <atomArray count="16 2" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1048.7348000000002</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="18">-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="18">-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 -0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="18">0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.001 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="18">0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.001 -0.000 -0.001 -0.000 -0.001 -0.001</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.002</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.002</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.004</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-36.27487495</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-36.25646100</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-36.26873697</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.4487</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.8035508E-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="1.05627"
                        xFract="0.13515919"
                        y3="0.62171"
                        yFract="0.13861614"
                        z3="5.39445"
                        zFract="0.2502599"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35045"
                        xFract="0.13698446"
                        y3="2.85809"
                        yFract="0.63723825"
                        z3="5.48003"
                        zFract="0.24682559"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64256"
                        xFract="0.63515423"
                        y3="0.6218"
                        yFract="0.1386362"
                        z3="5.5527"
                        zFract="0.25025841"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93673"
                        xFract="0.63698866"
                        y3="2.85808"
                        yFract="0.63723602"
                        z3="5.63829"
                        zFract="0.24682476"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21121"
                        xFract="0.29652436"
                        y3="1.17922"
                        yFract="0.26291827"
                        z3="7.66995"
                        zFract="0.3532851"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.5117"
                        xFract="0.28529804"
                        y3="3.5441"
                        yFract="0.79019067"
                        z3="7.6499"
                        zFract="0.34463756"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79764"
                        xFract="0.79658866"
                        y3="1.17893"
                        yFract="0.26285361"
                        z3="7.82797"
                        zFract="0.35327299"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09797"
                        xFract="0.78524811"
                        y3="3.54456"
                        yFract="0.79029324"
                        z3="7.80797"
                        zFract="0.34462702"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.43634"
                        xFract="0.43512751"
                        y3="2.06386"
                        yFract="0.46015714"
                        z3="8.85693"
                        zFract="0.40423815"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.02255"
                        xFract="0.93510374"
                        y3="2.06398"
                        yFract="0.4601839"
                        z3="9.01439"
                        zFract="0.40419958"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                  <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                  <bond atomRefs2="a6 a12" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Cu16O2">
                  <atomArray count="16 2" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1048.7348000000002</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
