<?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">
         <dummy/>
         <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">2025-04-15T21:19:08.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">21.209091825567306</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.20909176843556</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">7.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="-0.56330688"
                        xFract="0.336868"
                        y3="-0.7554467"
                        yFract="0.336868"
                        z3="15.2886353"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="-0.56330688"
                        xFract="0.336868"
                        y3="-0.7554467"
                        yFract="0.836868"
                        z3="25.8931813"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="-1.20745138"
                        xFract="0.836868"
                        y3="-1.8767267"
                        yFract="0.336868"
                        z3="25.8140428"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="-1.20745138"
                        xFract="0.836868"
                        y3="-1.8767267"
                        yFract="0.836868"
                        z3="36.4185888"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="-1.01517535"
                        xFract="0.486867"
                        y3="-1.09182846"
                        yFract="0.486867"
                        z3="23.73266059"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="-1.01517535"
                        xFract="0.486867"
                        y3="-1.09182846"
                        yFract="0.986867"
                        z3="34.33720659"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="-1.65931985"
                        xFract="0.986867"
                        y3="-2.21310846"
                        yFract="0.486867"
                        z3="34.25806809"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="-1.65931985"
                        xFract="0.986867"
                        y3="-2.21310846"
                        yFract="0.986867"
                        z3="44.86261409"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="-0.81897316"
                        xFract="0.13674734"
                        y3="-0.30666411"
                        yFract="0.13674734"
                        z3="11.01100532"
                        zFract="0.24854503"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="-0.81897316"
                        xFract="0.13674734"
                        y3="-0.30666411"
                        yFract="0.63674734"
                        z3="21.61555132"
                        zFract="0.24854503"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-1.46311766"
                        xFract="0.63674734"
                        y3="-1.42794411"
                        yFract="0.13674734"
                        z3="21.53641282"
                        zFract="0.24854503"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-1.46311766"
                        xFract="0.63674734"
                        y3="-1.42794411"
                        yFract="0.63674734"
                        z3="32.14095882"
                        zFract="0.24854503"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="-1.27768977"
                        xFract="0.28625366"
                        y3="-0.64194101"
                        yFract="0.28625366"
                        z3="19.49511653"
                        zFract="0.35143834"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-1.27768977"
                        xFract="0.28625366"
                        y3="-0.64194101"
                        yFract="0.78625366"
                        z3="30.09966253"
                        zFract="0.35143834"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-1.92183427"
                        xFract="0.78625366"
                        y3="-1.76322101"
                        yFract="0.28625366"
                        z3="30.02052403"
                        zFract="0.35143834"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-1.92183427"
                        xFract="0.78625366"
                        y3="-1.76322101"
                        yFract="0.78625366"
                        z3="40.62507003"
                        zFract="0.35143834"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.58529854"
                        xFract="0.44639267"
                        y3="-1.00106235"
                        yFract="0.44639267"
                        z3="27.08713241"
                        zFract="0.39060814"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.58529854"
                        xFract="0.44639267"
                        y3="-1.00106235"
                        yFract="0.94639267"
                        z3="37.69167841"
                        zFract="0.39060814"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.22944304"
                        xFract="0.94639267"
                        y3="-2.12234235"
                        yFract="0.44639267"
                        z3="37.61253991"
                        zFract="0.39060814"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.22944304"
                        xFract="0.94639267"
                        y3="-2.12234235"
                        yFract="0.94639267"
                        z3="48.21708591"
                        zFract="0.39060814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <formula concise="H4Cu16">
                  <atomArray count="4 16" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</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">178.9200</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 H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Cu H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 4</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1920">-18.9066 -17.8471 -16.1615 -15.6511 -15.6509 -15.6509 -14.7325 -14.3286 -14.3286 -14.3278 -14.2665 -14.2659 -14.2659 -13.8909 -13.8909 -13.8904 -13.8218 -13.8218 -13.8216 -13.6104 -13.6102 -13.6102 -13.1715 -13.1715 -13.1711 -13.0001 -12.9510 -12.9509 -12.8619 -12.7701 -12.7688 -12.7688 -12.6690 -12.6688 -12.6444 -12.6444 -12.6439 -12.6253 -12.6249 -12.6108 -12.5598 -12.5598 -12.5598 -12.4710 -12.4710 -12.4710 -12.3488 -12.3485 -12.3393 -12.3393 -12.3392 -12.1300 -12.1299 -11.9147 -11.9124 -11.8819 -11.8320 -11.8318 -11.8318 -11.7554 -11.7551 -11.7551 -11.7227 -11.7226 -11.7226 -11.6669 -11.6654 -11.5881 -11.5881 -11.5875 -11.4513 -11.4513 -11.4513 -11.4063 -11.4058 -11.4058 -11.3697 -11.3692 -11.3357 -11.3357 -11.3355 -11.1125 -11.1125 -11.1125 -10.9592 -10.9592 -10.9588 -9.5379 -9.5379 -9.5351 -8.9906 -8.6845 -8.6790 -8.6790 -8.0522 -8.0494 -8.0494 -6.7436 -6.7436 -6.7435 -5.1128 -5.1128 -5.1068 -4.3623 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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <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="1.05967"
                           xFract="0.13674721"
                           y3="0.61333"
                           yFract="0.13674773"
                           z3="5.35799"
                           zFract="0.24854501"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34796"
                           xFract="0.13674741"
                           y3="2.85589"
                           yFract="0.63674773"
                           z3="5.51627"
                           zFract="0.24854515"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64593"
                           xFract="0.63674644"
                           y3="0.61333"
                           yFract="0.13674773"
                           z3="5.51627"
                           zFract="0.24854517"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93422"
                           xFract="0.63674663"
                           y3="2.85589"
                           yFract="0.63674773"
                           z3="5.67454"
                           zFract="0.24854483"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21821"
                           xFract="0.28625389"
                           y3="1.28388"
                           yFract="0.28625321"
                           z3="7.63492"
                           zFract="0.35143846"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5065"
                           xFract="0.28625409"
                           y3="3.52644"
                           yFract="0.78625321"
                           z3="7.79319"
                           zFract="0.35143812"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80447"
                           xFract="0.78625312"
                           y3="1.28388"
                           yFract="0.28625321"
                           z3="7.79319"
                           zFract="0.35143814"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09276"
                           xFract="0.78625331"
                           y3="3.52644"
                           yFract="0.78625321"
                           z3="7.95147"
                           zFract="0.35143828"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45914"
                           xFract="0.4463924"
                           y3="2.00212"
                           yFract="0.44639162"
                           z3="8.56706"
                           zFract="0.39060822"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.74743"
                           xFract="0.44639259"
                           y3="4.24468"
                           yFract="0.94639162"
                           z3="8.72534"
                           zFract="0.39060836"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.04541"
                           xFract="0.94639356"
                           y3="2.00212"
                           yFract="0.44639162"
                           z3="8.72534"
                           zFract="0.39060834"/>
                     <atom elementType="H"
                           id="a20"
                           x3="7.3337"
                           xFract="0.94639375"
                           y3="4.24468"
                           yFract="0.94639162"
                           z3="8.88361"
                           zFract="0.39060801"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" 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 a15" 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="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.2">
                  <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="1.05968"
                           xFract="0.13674915"
                           y3="0.61333"
                           yFract="0.13674773"
                           z3="5.35808"
                           zFract="0.24854923"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34796"
                           xFract="0.13674741"
                           y3="2.85589"
                           yFract="0.63674773"
                           z3="5.51635"
                           zFract="0.24854893"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64594"
                           xFract="0.63674837"
                           y3="0.61333"
                           yFract="0.13674773"
                           z3="5.51635"
                           zFract="0.24854891"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93423"
                           xFract="0.63674857"
                           y3="2.85589"
                           yFract="0.63674773"
                           z3="5.67463"
                           zFract="0.24854905"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21817"
                           xFract="0.28624838"
                           y3="1.28386"
                           yFract="0.28624875"
                           z3="7.6357"
                           zFract="0.35147538"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50646"
                           xFract="0.28624857"
                           y3="3.52642"
                           yFract="0.78624875"
                           z3="7.79398"
                           zFract="0.35147552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80443"
                           xFract="0.78624761"
                           y3="1.28386"
                           yFract="0.28624875"
                           z3="7.79398"
                           zFract="0.35147554"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09272"
                           xFract="0.7862478"
                           y3="3.52642"
                           yFract="0.78624875"
                           z3="7.95226"
                           zFract="0.35147567"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45919"
                           xFract="0.44639873"
                           y3="2.00215"
                           yFract="0.44639831"
                           z3="8.56631"
                           zFract="0.39057266"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.74748"
                           xFract="0.44639892"
                           y3="4.24471"
                           yFract="0.94639831"
                           z3="8.72458"
                           zFract="0.39057233"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.04545"
                           xFract="0.94639796"
                           y3="2.00215"
                           yFract="0.44639831"
                           z3="8.72458"
                           zFract="0.39057234"/>
                     <atom elementType="H"
                           id="a20"
                           x3="7.33374"
                           xFract="0.94639815"
                           y3="4.24471"
                           yFract="0.94639831"
                           z3="8.88286"
                           zFract="0.39057248"/>
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                  <bondArray>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05969"
                           xFract="0.13674997"
                           y3="0.61334"
                           yFract="0.13674996"
                           z3="5.35833"
                           zFract="0.24856097"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34798"
                           xFract="0.13675016"
                           y3="2.8559"
                           yFract="0.63674996"
                           z3="5.51661"
                           zFract="0.24856111"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64596"
                           xFract="0.63675113"
                           y3="0.61334"
                           yFract="0.13674996"
                           z3="5.51661"
                           zFract="0.2485611"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93425"
                           xFract="0.63675132"
                           y3="2.8559"
                           yFract="0.63674996"
                           z3="5.67488"
                           zFract="0.24856076"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21803"
                           xFract="0.2862302"
                           y3="1.28378"
                           yFract="0.28623091"
                           z3="7.63806"
                           zFract="0.35158719"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50632"
                           xFract="0.28623039"
                           y3="3.52634"
                           yFract="0.78623091"
                           z3="7.79634"
                           zFract="0.35158733"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8043"
                           xFract="0.78623136"
                           y3="1.28378"
                           yFract="0.28623091"
                           z3="7.79634"
                           zFract="0.35158732"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09259"
                           xFract="0.78623155"
                           y3="3.52634"
                           yFract="0.78623091"
                           z3="7.95462"
                           zFract="0.35158746"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45932"
                           xFract="0.44641498"
                           y3="2.00223"
                           yFract="0.44641615"
                           z3="8.56405"
                           zFract="0.3904656"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.74761"
                           xFract="0.44641517"
                           y3="4.24479"
                           yFract="0.94641615"
                           z3="8.72233"
                           zFract="0.39046573"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.04559"
                           xFract="0.94641614"
                           y3="2.00223"
                           yFract="0.44641615"
                           z3="8.72233"
                           zFract="0.39046572"/>
                     <atom elementType="H"
                           id="a20"
                           x3="7.33388"
                           xFract="0.94641633"
                           y3="4.24479"
                           yFract="0.94641615"
                           z3="8.8806"
                           zFract="0.39046539"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" 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 a15" 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="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05973"
                           xFract="0.13675548"
                           y3="0.61336"
                           yFract="0.13675442"
                           z3="5.35884"
                           zFract="0.24858487"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34802"
                           xFract="0.13675568"
                           y3="2.85592"
                           yFract="0.63675442"
                           z3="5.51712"
                           zFract="0.24858501"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64599"
                           xFract="0.63675471"
                           y3="0.61336"
                           yFract="0.13675442"
                           z3="5.51712"
                           zFract="0.24858502"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93428"
                           xFract="0.6367549"
                           y3="2.85592"
                           yFract="0.63675442"
                           z3="5.6754"
                           zFract="0.24858516"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21777"
                           xFract="0.28619659"
                           y3="1.28363"
                           yFract="0.28619747"
                           z3="7.64278"
                           zFract="0.35181074"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50606"
                           xFract="0.28619679"
                           y3="3.52619"
                           yFract="0.78619747"
                           z3="7.80106"
                           zFract="0.35181088"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80403"
                           xFract="0.78619582"
                           y3="1.28363"
                           yFract="0.28619747"
                           z3="7.80106"
                           zFract="0.35181089"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.78619601"
                           y3="3.52619"
                           yFract="0.78619747"
                           z3="7.95934"
                           zFract="0.35181103"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45959"
                           xFract="0.44644941"
                           y3="2.00239"
                           yFract="0.44645182"
                           z3="8.55954"
                           zFract="0.3902519"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.74788"
                           xFract="0.4464496"
                           y3="4.24495"
                           yFract="0.94645182"
                           z3="8.71781"
                           zFract="0.39025157"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.04586"
                           xFract="0.94645057"
                           y3="2.00239"
                           yFract="0.44645182"
                           z3="8.71781"
                           zFract="0.39025156"/>
                     <atom elementType="H"
                           id="a20"
                           x3="7.33415"
                           xFract="0.94645076"
                           y3="4.24495"
                           yFract="0.94645182"
                           z3="8.87609"
                           zFract="0.3902517"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" 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 a15" 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="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05974"
                           xFract="0.1367563"
                           y3="0.61337"
                           yFract="0.13675665"
                           z3="5.3590"
                           zFract="0.24859237"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34803"
                           xFract="0.1367565"
                           y3="2.85593"
                           yFract="0.63675665"
                           z3="5.51728"
                           zFract="0.24859251"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6460"
                           xFract="0.63675553"
                           y3="0.61337"
                           yFract="0.13675665"
                           z3="5.51728"
                           zFract="0.24859252"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63675572"
                           y3="2.85593"
                           yFract="0.63675665"
                           z3="5.67556"
                           zFract="0.24859266"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21769"
                           xFract="0.28618668"
                           y3="1.28358"
                           yFract="0.28618632"
                           z3="7.64426"
                           zFract="0.35188084"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50598"
                           xFract="0.28618687"
                           y3="3.52614"
                           yFract="0.78618632"
                           z3="7.80254"
                           zFract="0.35188098"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80395"
                           xFract="0.78618591"
                           y3="1.28358"
                           yFract="0.28618632"
                           z3="7.80254"
                           zFract="0.35188099"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09224"
                           xFract="0.7861861"
                           y3="3.52614"
                           yFract="0.78618632"
                           z3="7.96082"
                           zFract="0.35188113"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45968"
                           xFract="0.44646236"
                           y3="2.00243"
                           yFract="0.44646074"
                           z3="8.55812"
                           zFract="0.39018463"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.74797"
                           xFract="0.44646256"
                           y3="4.24499"
                           yFract="0.94646074"
                           z3="8.7164"
                           zFract="0.39018476"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.04594"
                           xFract="0.94646159"
                           y3="2.00243"
                           yFract="0.44646074"
                           z3="8.7164"
                           zFract="0.39018478"/>
                     <atom elementType="H"
                           id="a20"
                           x3="7.33423"
                           xFract="0.94646178"
                           y3="4.24499"
                           yFract="0.94646074"
                           z3="8.87468"
                           zFract="0.39018492"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" 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 a15" 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="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05974"
                           xFract="0.1367563"
                           y3="0.61337"
                           yFract="0.13675665"
                           z3="5.35964"
                           zFract="0.24862254"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34802"
                           xFract="0.13675456"
                           y3="2.85593"
                           yFract="0.63675665"
                           z3="5.51792"
                           zFract="0.24862271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6460"
                           xFract="0.63675553"
                           y3="0.61337"
                           yFract="0.13675665"
                           z3="5.51792"
                           zFract="0.2486227"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63675572"
                           y3="2.85593"
                           yFract="0.63675665"
                           z3="5.6762"
                           zFract="0.24862283"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21764"
                           xFract="0.28618035"
                           y3="1.28355"
                           yFract="0.28617963"
                           z3="7.6441"
                           zFract="0.35187349"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50592"
                           xFract="0.28617861"
                           y3="3.52611"
                           yFract="0.78617963"
                           z3="7.80237"
                           zFract="0.35187318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8039"
                           xFract="0.78617957"
                           y3="1.28355"
                           yFract="0.28617963"
                           z3="7.80237"
                           zFract="0.35187317"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09219"
                           xFract="0.78617977"
                           y3="3.52611"
                           yFract="0.78617963"
                           z3="7.96065"
                           zFract="0.35187331"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45972"
                           xFract="0.44646676"
                           y3="2.00246"
                           yFract="0.44646743"
                           z3="8.55781"
                           zFract="0.39016984"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.74801"
                           xFract="0.44646696"
                           y3="4.24502"
                           yFract="0.94646743"
                           z3="8.71608"
                           zFract="0.39016951"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.04598"
                           xFract="0.94646599"
                           y3="2.00246"
                           yFract="0.44646743"
                           z3="8.71608"
                           zFract="0.39016953"/>
                     <atom elementType="H"
                           id="a20"
                           x3="7.33427"
                           xFract="0.94646618"
                           y3="4.24502"
                           yFract="0.94646743"
                           z3="8.87436"
                           zFract="0.39016966"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" 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 a15" 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="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05973"
                           xFract="0.13675548"
                           y3="0.61336"
                           yFract="0.13675442"
                           z3="5.36157"
                           zFract="0.24871359"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34802"
                           xFract="0.13675568"
                           y3="2.85592"
                           yFract="0.63675442"
                           z3="5.51985"
                           zFract="0.24871373"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64599"
                           xFract="0.63675471"
                           y3="0.61336"
                           yFract="0.13675442"
                           z3="5.51985"
                           zFract="0.24871374"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93428"
                           xFract="0.6367549"
                           y3="2.85592"
                           yFract="0.63675442"
                           z3="5.67813"
                           zFract="0.24871388"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21748"
                           xFract="0.28615941"
                           y3="1.28346"
                           yFract="0.28615957"
                           z3="7.64359"
                           zFract="0.35185005"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50577"
                           xFract="0.2861596"
                           y3="3.52602"
                           yFract="0.78615957"
                           z3="7.80186"
                           zFract="0.35184972"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80374"
                           xFract="0.78615864"
                           y3="1.28346"
                           yFract="0.28615957"
                           z3="7.80186"
                           zFract="0.35184973"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09203"
                           xFract="0.78615883"
                           y3="3.52602"
                           yFract="0.78615957"
                           z3="7.96014"
                           zFract="0.35184987"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45984"
                           xFract="0.4464833"
                           y3="2.00252"
                           yFract="0.44648081"
                           z3="8.55686"
                           zFract="0.39012461"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.74812"
                           xFract="0.44648156"
                           y3="4.24508"
                           yFract="0.94648081"
                           z3="8.71513"
                           zFract="0.3901243"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0461"
                           xFract="0.94648253"
                           y3="2.00252"
                           yFract="0.44648081"
                           z3="8.71513"
                           zFract="0.39012429"/>
                     <atom elementType="H"
                           id="a20"
                           x3="7.33439"
                           xFract="0.94648272"
                           y3="4.24508"
                           yFract="0.94648081"
                           z3="8.87341"
                           zFract="0.39012443"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" 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 a15" 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="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">-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 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">-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 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">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 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">-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 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-26.36472307</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-26.28818489</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-26.33921035</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-9.6985</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2552730E-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="1.05973"
                        xFract="0.13675548"
                        y3="0.61336"
                        yFract="0.13675442"
                        z3="5.36157"
                        zFract="0.24871359"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34802"
                        xFract="0.13675568"
                        y3="2.85592"
                        yFract="0.63675442"
                        z3="5.51985"
                        zFract="0.24871373"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64599"
                        xFract="0.63675471"
                        y3="0.61336"
                        yFract="0.13675442"
                        z3="5.51985"
                        zFract="0.24871374"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93428"
                        xFract="0.6367549"
                        y3="2.85592"
                        yFract="0.63675442"
                        z3="5.67813"
                        zFract="0.24871388"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21748"
                        xFract="0.28615941"
                        y3="1.28346"
                        yFract="0.28615957"
                        z3="7.64359"
                        zFract="0.35185005"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50577"
                        xFract="0.2861596"
                        y3="3.52602"
                        yFract="0.78615957"
                        z3="7.80186"
                        zFract="0.35184972"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80374"
                        xFract="0.78615864"
                        y3="1.28346"
                        yFract="0.28615957"
                        z3="7.80186"
                        zFract="0.35184973"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09203"
                        xFract="0.78615883"
                        y3="3.52602"
                        yFract="0.78615957"
                        z3="7.96014"
                        zFract="0.35184987"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.45984"
                        xFract="0.4464833"
                        y3="2.00252"
                        yFract="0.44648081"
                        z3="8.55686"
                        zFract="0.39012461"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.74812"
                        xFract="0.44648156"
                        y3="4.24508"
                        yFract="0.94648081"
                        z3="8.71513"
                        zFract="0.3901243"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.0461"
                        xFract="0.94648253"
                        y3="2.00252"
                        yFract="0.44648081"
                        z3="8.71513"
                        zFract="0.39012429"/>
                  <atom elementType="H"
                        id="a20"
                        x3="7.33439"
                        xFract="0.94648272"
                        y3="4.24508"
                        yFract="0.94648081"
                        z3="8.87341"
                        zFract="0.39012443"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 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 a13" 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 a15" 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="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H4Cu16">
                  <atomArray count="4 16" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
