<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-15T15:44:33.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="6.0917589"
                        xFract="0.78603356"
                        y3="3.526676"
                        yFract="0.78630583"
                        z3="8.08917867"
                        zFract="0.35793368"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="4.79971235"
                        xFract="0.78584356"
                        y3="1.27928589"
                        yFract="0.28522891"
                        z3="7.93833463"
                        zFract="0.35830305"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="3.499038"
                        xFract="0.28483788"
                        y3="3.52620215"
                        yFract="0.78620018"
                        z3="7.93368594"
                        zFract="0.35808438"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.23094321"
                        xFract="0.28778772"
                        y3="1.29223452"
                        yFract="0.28811593"
                        z3="7.50469144"
                        zFract="0.34524754"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="4.9335169"
                        xFract="0.63666723"
                        y3="2.85538105"
                        yFract="0.63663426"
                        z3="5.72701122"
                        zFract="0.25102171"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.35058232"
                        xFract="0.13514887"
                        y3="2.87484791"
                        yFract="0.64097458"
                        z3="5.53046515"
                        zFract="0.24917522"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="1.04979147"
                        xFract="0.1354476"
                        y3="0.60783584"
                        yFract="0.13552276"
                        z3="5.37077898"
                        zFract="0.24918569"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.66340154"
                        xFract="0.64082934"
                        y3="0.60698093"
                        yFract="0.13533215"
                        z3="5.53113658"
                        zFract="0.24920631"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="H"
                        id="a17"
                        x3="7.32590977"
                        xFract="0.94538717"
                        y3="4.24018253"
                        yFract="0.94538887"
                        z3="9.09239315"
                        zFract="0.40048204"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.32762065"
                        xFract="0.42927851"
                        y3="1.92727342"
                        yFract="0.42970387"
                        z3="8.61128368"
                        zFract="0.39319785"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.74816408"
                        xFract="0.42956556"
                        y3="4.39746775"
                        yFract="0.9804571"
                        z3="8.78213165"
                        zFract="0.39302877"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.17823721"
                        xFract="0.98028787"
                        y3="1.92815286"
                        yFract="0.42989995"
                        z3="8.78390251"
                        zFract="0.3931098"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.74322652"
                        xFract="0.61183282"
                        y3="2.74774544"
                        yFract="0.61263588"
                        z3="8.90036417"
                        zFract="0.40137285"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <formula concise="H5Cu16">
                  <atomArray count="5 16" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="6.0917589"
                        xFract="0.78603356"
                        y3="3.52667602"
                        yFract="0.78630583"
                        z3="8.08917876"
                        zFract="0.35793368"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="4.79971235"
                        xFract="0.78584356"
                        y3="1.27928587"
                        yFract="0.28522891"
                        z3="7.93833465"
                        zFract="0.35830305"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="3.49903798"
                        xFract="0.28483788"
                        y3="3.52620213"
                        yFract="0.78620018"
                        z3="7.93368588"
                        zFract="0.35808438"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.2309432"
                        xFract="0.28778772"
                        y3="1.29223452"
                        yFract="0.28811593"
                        z3="7.5046914"
                        zFract="0.34524754"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="4.9335169"
                        xFract="0.63666723"
                        y3="2.85538107"
                        yFract="0.63663426"
                        z3="5.72701122"
                        zFract="0.25102171"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.35058232"
                        xFract="0.13514887"
                        y3="2.87484789"
                        yFract="0.64097458"
                        z3="5.53046519"
                        zFract="0.24917522"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="1.04979148"
                        xFract="0.1354476"
                        y3="0.60783585"
                        yFract="0.13552276"
                        z3="5.37077893"
                        zFract="0.24918569"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.66340153"
                        xFract="0.64082934"
                        y3="0.60698093"
                        yFract="0.13533215"
                        z3="5.53113669"
                        zFract="0.24920632"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="H"
                        id="a17"
                        x3="7.32590977"
                        xFract="0.94538717"
                        y3="4.24018252"
                        yFract="0.94538887"
                        z3="9.09239317"
                        zFract="0.40048204"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.32762066"
                        xFract="0.42927851"
                        y3="1.92727342"
                        yFract="0.42970387"
                        z3="8.61128364"
                        zFract="0.39319785"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.74816409"
                        xFract="0.42956556"
                        y3="4.39746773"
                        yFract="0.9804571"
                        z3="8.78213159"
                        zFract="0.39302877"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.17823721"
                        xFract="0.98028787"
                        y3="1.92815285"
                        yFract="0.42989995"
                        z3="8.78390245"
                        zFract="0.3931098"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.74322655"
                        xFract="0.61183283"
                        y3="2.74774544"
                        yFract="0.61263588"
                        z3="8.90036411"
                        zFract="0.40137285"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <formula concise="H5Cu16">
                  <atomArray count="5 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">181.0000</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 5</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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                           z3="3.64797"
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                           z3="3.48969"
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                           z3="1.43209"
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="H5Cu16">
                     <atomArray count="5 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="6.09175"
                           xFract="0.7860314"
                           y3="3.52668"
                           yFract="0.78630672"
                           z3="8.08911"
                           zFract="0.35793046"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.79971"
                           xFract="0.78584265"
                           y3="1.27929"
                           yFract="0.28522983"
                           z3="7.9382"
                           zFract="0.3582967"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49903"
                           xFract="0.28483657"
                           y3="3.5262"
                           yFract="0.7861997"
                           z3="7.93358"
                           zFract="0.35807941"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.23093"
                           xFract="0.28778678"
                           y3="1.29222"
                           yFract="0.28811269"
                           z3="7.50465"
                           zFract="0.34524565"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="4.93355"
                           xFract="0.63667041"
                           y3="2.85541"
                           yFract="0.63664071"
                           z3="5.72703"
                           zFract="0.25102245"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35058"
                           xFract="0.13514819"
                           y3="2.87485"
                           yFract="0.64097505"
                           z3="5.53041"
                           zFract="0.24917262"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.04976"
                           xFract="0.13544439"
                           y3="0.60781"
                           yFract="0.135517"
                           z3="5.3707"
                           zFract="0.2491821"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.6634"
                           xFract="0.64083026"
                           y3="0.60697"
                           yFract="0.13532971"
                           z3="5.53107"
                           zFract="0.24920319"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32588"
                           xFract="0.94538281"
                           y3="4.24017"
                           yFract="0.94538608"
                           z3="9.09217"
                           zFract="0.40047163"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.32773"
                           xFract="0.42929226"
                           y3="1.92734"
                           yFract="0.42971871"
                           z3="8.61114"
                           zFract="0.39319065"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.74818"
                           xFract="0.4295806"
                           y3="4.39736"
                           yFract="0.98043308"
                           z3="8.7820"
                           zFract="0.3930227"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17816"
                           xFract="0.9802666"
                           y3="1.92821"
                           yFract="0.42991269"
                           z3="8.78376"
                           zFract="0.39310321"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.74322"
                           xFract="0.61183216"
                           y3="2.74774"
                           yFract="0.61263467"
                           z3="8.90023"
                           zFract="0.40136655"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="H5Cu16">
                     <atomArray count="5 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="6.09172"
                           xFract="0.7860256"
                           y3="3.52668"
                           yFract="0.78630672"
                           z3="8.0889"
                           zFract="0.35792065"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.79971"
                           xFract="0.78584043"
                           y3="1.27931"
                           yFract="0.28523429"
                           z3="7.93781"
                           zFract="0.35827828"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49899"
                           xFract="0.28483106"
                           y3="3.52618"
                           yFract="0.78619524"
                           z3="7.93327"
                           zFract="0.35806494"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.2309"
                           xFract="0.28778653"
                           y3="1.29217"
                           yFract="0.28810154"
                           z3="7.50451"
                           zFract="0.34523922"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="4.93363"
                           xFract="0.636677"
                           y3="2.85549"
                           yFract="0.63665855"
                           z3="5.7271"
                           zFract="0.25102539"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35057"
                           xFract="0.13514404"
                           y3="2.87487"
                           yFract="0.64097951"
                           z3="5.53025"
                           zFract="0.24916507"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.04966"
                           xFract="0.13543172"
                           y3="0.60775"
                           yFract="0.13550362"
                           z3="5.37047"
                           zFract="0.24917164"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.6634"
                           xFract="0.6408347"
                           y3="0.60693"
                           yFract="0.13532079"
                           z3="5.53088"
                           zFract="0.2491943"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32579"
                           xFract="0.94536985"
                           y3="4.24013"
                           yFract="0.94537716"
                           z3="9.0915"
                           zFract="0.40044036"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.32807"
                           xFract="0.42933689"
                           y3="1.92753"
                           yFract="0.42976108"
                           z3="8.61072"
                           zFract="0.39316955"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.74824"
                           xFract="0.42962663"
                           y3="4.39705"
                           yFract="0.98036396"
                           z3="8.78159"
                           zFract="0.39300371"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17794"
                           xFract="0.98020296"
                           y3="1.9284"
                           yFract="0.42995505"
                           z3="8.78332"
                           zFract="0.39308278"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.74319"
                           xFract="0.61182858"
                           y3="2.74772"
                           yFract="0.61263021"
                           z3="8.89982"
                           zFract="0.40134734"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="H5Cu16">
                     <atomArray count="5 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="6.09167"
                           xFract="0.78601593"
                           y3="3.52668"
                           yFract="0.78630672"
                           z3="8.08847"
                           zFract="0.35790052"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.7997"
                           xFract="0.78583405"
                           y3="1.27935"
                           yFract="0.2852432"
                           z3="7.93703"
                           zFract="0.35824147"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49891"
                           xFract="0.28482004"
                           y3="3.52614"
                           yFract="0.78618632"
                           z3="7.93265"
                           zFract="0.35803601"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.23083"
                           xFract="0.28778411"
                           y3="1.29207"
                           yFract="0.28807925"
                           z3="7.50425"
                           zFract="0.34522733"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="4.93381"
                           xFract="0.63669402"
                           y3="2.85565"
                           yFract="0.63669422"
                           z3="5.72723"
                           zFract="0.25103073"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35056"
                           xFract="0.13513766"
                           y3="2.87491"
                           yFract="0.64098842"
                           z3="5.52993"
                           zFract="0.24914995"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.04946"
                           xFract="0.13540749"
                           y3="0.60762"
                           yFract="0.13547464"
                           z3="5.37002"
                           zFract="0.24915122"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.66339"
                           xFract="0.64084165"
                           y3="0.60685"
                           yFract="0.13530296"
                           z3="5.53048"
                           zFract="0.2491756"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.3256"
                           xFract="0.945342"
                           y3="4.24005"
                           yFract="0.94535932"
                           z3="9.09017"
                           zFract="0.40037833"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.32873"
                           xFract="0.42942006"
                           y3="1.92793"
                           yFract="0.42985026"
                           z3="8.60988"
                           zFract="0.39312737"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.74835"
                           xFract="0.42971898"
                           y3="4.39641"
                           yFract="0.98022126"
                           z3="8.78079"
                           zFract="0.39296674"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.1775"
                           xFract="0.98007681"
                           y3="1.92877"
                           yFract="0.43003755"
                           z3="8.78244"
                           zFract="0.39304194"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.74315"
                           xFract="0.61182418"
                           y3="2.74769"
                           yFract="0.61262352"
                           z3="8.89901"
                           zFract="0.40130931"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="H5Cu16">
                     <atomArray count="5 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="6.09157"
                           xFract="0.78599549"
                           y3="3.52669"
                           yFract="0.78630895"
                           z3="8.08762"
                           zFract="0.35786071"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.79969"
                           xFract="0.78582323"
                           y3="1.27943"
                           yFract="0.28526104"
                           z3="7.93547"
                           zFract="0.35816781"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49875"
                           xFract="0.28479799"
                           y3="3.52606"
                           yFract="0.78616849"
                           z3="7.93141"
                           zFract="0.35797814"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.2307"
                           xFract="0.28778119"
                           y3="1.29187"
                           yFract="0.28803466"
                           z3="7.50371"
                           zFract="0.34520258"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="4.93416"
                           xFract="0.63672615"
                           y3="2.85597"
                           yFract="0.63676557"
                           z3="5.72749"
                           zFract="0.25104144"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35053"
                           xFract="0.13512409"
                           y3="2.87498"
                           yFract="0.64100403"
                           z3="5.52928"
                           zFract="0.24911927"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.04907"
                           xFract="0.13535986"
                           y3="0.60737"
                           yFract="0.1354189"
                           z3="5.3691"
                           zFract="0.24910939"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.66339"
                           xFract="0.64085942"
                           y3="0.60669"
                           yFract="0.13526728"
                           z3="5.5297"
                           zFract="0.2491391"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32524"
                           xFract="0.94529017"
                           y3="4.23989"
                           yFract="0.94532365"
                           z3="9.08749"
                           zFract="0.40025328"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.33007"
                           xFract="0.42959249"
                           y3="1.92871"
                           yFract="0.43002417"
                           z3="8.60819"
                           zFract="0.39304252"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.74858"
                           xFract="0.42990338"
                           y3="4.39515"
                           yFract="0.97994034"
                           z3="8.77918"
                           zFract="0.39289227"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17661"
                           xFract="0.97982256"
                           y3="1.92951"
                           yFract="0.43020254"
                           z3="8.7807"
                           zFract="0.39296123"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.74305"
                           xFract="0.61181151"
                           y3="2.74763"
                           yFract="0.61261014"
                           z3="8.89738"
                           zFract="0.40123285"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="H5Cu16">
                     <atomArray count="5 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="6.09137"
                           xFract="0.78595571"
                           y3="3.5267"
                           yFract="0.78631118"
                           z3="8.08592"
                           zFract="0.35778112"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.79966"
                           xFract="0.78579966"
                           y3="1.27959"
                           yFract="0.28529671"
                           z3="7.93234"
                           zFract="0.35802005"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49845"
                           xFract="0.28475665"
                           y3="3.52591"
                           yFract="0.78613504"
                           z3="7.92893"
                           zFract="0.35786232"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.23043"
                           xFract="0.2877723"
                           y3="1.29148"
                           yFract="0.2879477"
                           z3="7.50264"
                           zFract="0.34515356"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="4.93486"
                           xFract="0.6367904"
                           y3="2.85661"
                           yFract="0.63690827"
                           z3="5.72802"
                           zFract="0.25106335"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35047"
                           xFract="0.13509583"
                           y3="2.87513"
                           yFract="0.64103748"
                           z3="5.52799"
                           zFract="0.24905837"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.04827"
                           xFract="0.13526184"
                           y3="0.60686"
                           yFract="0.13530519"
                           z3="5.36726"
                           zFract="0.24902579"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.66337"
                           xFract="0.64088998"
                           y3="0.60638"
                           yFract="0.13519817"
                           z3="5.52814"
                           zFract="0.24906612"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32451"
                           xFract="0.94518458"
                           y3="4.23957"
                           yFract="0.9452523"
                           z3="9.08214"
                           zFract="0.40000367"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.33274"
                           xFract="0.42993542"
                           y3="1.93027"
                           yFract="0.43037199"
                           z3="8.60481"
                           zFract="0.39287284"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.74903"
                           xFract="0.43027137"
                           y3="4.39262"
                           yFract="0.97937625"
                           z3="8.77595"
                           zFract="0.39274291"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17485"
                           xFract="0.97931793"
                           y3="1.93099"
                           yFract="0.43053252"
                           z3="8.7772"
                           zFract="0.39279881"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.74286"
                           xFract="0.61178811"
                           y3="2.74751"
                           yFract="0.61258339"
                           z3="8.89413"
                           zFract="0.40108036"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a15" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
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                     <bond atomRefs2="a3 a18" order="S"/>
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                     <bond atomRefs2="a3 a21" order="S"/>
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                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a6 a9" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="H5Cu16">
                     <atomArray count="5 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="6.09144"
                           xFract="0.78596924"
                           y3="3.5267"
                           yFract="0.78631118"
                           z3="8.08491"
                           zFract="0.35773329"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.79972"
                           xFract="0.78584125"
                           y3="1.27932"
                           yFract="0.28523652"
                           z3="7.93108"
                           zFract="0.35796092"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49833"
                           xFract="0.28471568"
                           y3="3.52607"
                           yFract="0.78617072"
                           z3="7.9278"
                           zFract="0.35780912"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.23036"
                           xFract="0.28775877"
                           y3="1.29148"
                           yFract="0.2879477"
                           z3="7.5022"
                           zFract="0.34513301"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="4.93479"
                           xFract="0.63678242"
                           y3="2.85656"
                           yFract="0.63689712"
                           z3="5.7277"
                           zFract="0.25104854"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35054"
                           xFract="0.13513268"
                           y3="2.87492"
                           yFract="0.64099065"
                           z3="5.52778"
                           zFract="0.24904862"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.04834"
                           xFract="0.13526426"
                           y3="0.60696"
                           yFract="0.13532748"
                           z3="5.36712"
                           zFract="0.24901882"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.66326"
                           xFract="0.64084984"
                           y3="0.60655"
                           yFract="0.13523607"
                           z3="5.52791"
                           zFract="0.24905531"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32448"
                           xFract="0.94517434"
                           y3="4.23961"
                           yFract="0.94526122"
                           z3="9.08133"
                           zFract="0.3999655"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.33284"
                           xFract="0.4299492"
                           y3="1.93032"
                           yFract="0.43038313"
                           z3="8.6042"
                           zFract="0.39284371"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.7490"
                           xFract="0.43027668"
                           y3="4.39252"
                           yFract="0.97935395"
                           z3="8.7755"
                           zFract="0.39272194"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17476"
                           xFract="0.9792983"
                           y3="1.93101"
                           yFract="0.43053698"
                           z3="8.77666"
                           zFract="0.39277358"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.74277"
                           xFract="0.61177737"
                           y3="2.74745"
                           yFract="0.61257001"
                           z3="8.8935"
                           zFract="0.40105102"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="H5Cu16">
                     <atomArray count="5 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="6.09166"
                           xFract="0.78601066"
                           y3="3.52671"
                           yFract="0.78631341"
                           z3="8.08187"
                           zFract="0.35758931"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.79991"
                           xFract="0.78596683"
                           y3="1.27852"
                           yFract="0.28505815"
                           z3="7.92731"
                           zFract="0.35778395"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49798"
                           xFract="0.28459471"
                           y3="3.52655"
                           yFract="0.78627774"
                           z3="7.9244"
                           zFract="0.35764902"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.23018"
                           xFract="0.28772508"
                           y3="1.29147"
                           yFract="0.28794547"
                           z3="7.50088"
                           zFract="0.34507131"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="4.93458"
                           xFract="0.63675626"
                           y3="2.85643"
                           yFract="0.63686813"
                           z3="5.72675"
                           zFract="0.25100457"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35073"
                           xFract="0.13523938"
                           y3="2.87429"
                           yFract="0.64085019"
                           z3="5.52713"
                           zFract="0.24901847"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.04852"
                           xFract="0.13526796"
                           y3="0.60724"
                           yFract="0.13538991"
                           z3="5.36667"
                           zFract="0.24899662"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.66295"
                           xFract="0.64073437"
                           y3="0.60705"
                           yFract="0.13534755"
                           z3="5.52723"
                           zFract="0.2490233"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32442"
                           xFract="0.94514608"
                           y3="4.23976"
                           yFract="0.94529466"
                           z3="9.07891"
                           zFract="0.39985132"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.33317"
                           xFract="0.42999745"
                           y3="1.93046"
                           yFract="0.43041435"
                           z3="8.60237"
                           zFract="0.39275624"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.74889"
                           xFract="0.43028762"
                           y3="4.39223"
                           yFract="0.97928929"
                           z3="8.77416"
                           zFract="0.39265956"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.1745"
                           xFract="0.97924138"
                           y3="1.93107"
                           yFract="0.43055035"
                           z3="8.77503"
                           zFract="0.39269738"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.74251"
                           xFract="0.61174599"
                           y3="2.74728"
                           yFract="0.61253211"
                           z3="8.89161"
                           zFract="0.40096294"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="H5Cu16">
                     <atomArray count="5 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="6.09209"
                           xFract="0.78609046"
                           y3="3.52674"
                           yFract="0.7863201"
                           z3="8.0758"
                           zFract="0.35730182"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.80028"
                           xFract="0.78621717"
                           y3="1.27691"
                           yFract="0.28469918"
                           z3="7.91977"
                           zFract="0.35743007"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49727"
                           xFract="0.28435082"
                           y3="3.52751"
                           yFract="0.78649178"
                           z3="7.91761"
                           zFract="0.35732932"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.2298"
                           xFract="0.28765272"
                           y3="1.29146"
                           yFract="0.28794324"
                           z3="7.49823"
                           zFract="0.34494748"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="4.93415"
                           xFract="0.63670311"
                           y3="2.85616"
                           yFract="0.63680793"
                           z3="5.72485"
                           zFract="0.25091668"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35112"
                           xFract="0.13545583"
                           y3="2.87302"
                           yFract="0.64056703"
                           z3="5.52583"
                           zFract="0.24895818"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.0489"
                           xFract="0.13527812"
                           y3="0.60781"
                           yFract="0.135517"
                           z3="5.36578"
                           zFract="0.24895261"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.66232"
                           xFract="0.64049929"
                           y3="0.60807"
                           yFract="0.13557497"
                           z3="5.52587"
                           zFract="0.24895929"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32428"
                           xFract="0.9450857"
                           y3="4.24006"
                           yFract="0.94536155"
                           z3="9.07405"
                           zFract="0.39962208"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.33382"
                           xFract="0.43009202"
                           y3="1.93074"
                           yFract="0.43047678"
                           z3="8.5987"
                           zFract="0.39258086"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.74869"
                           xFract="0.43031448"
                           y3="4.39164"
                           yFract="0.97915775"
                           z3="8.77146"
                           zFract="0.39253382"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17397"
                           xFract="0.97912669"
                           y3="1.93118"
                           yFract="0.43057488"
                           z3="8.77179"
                           zFract="0.39254596"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.7420"
                           xFract="0.61168404"
                           y3="2.74695"
                           yFract="0.61245853"
                           z3="8.88783"
                           zFract="0.40078674"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="H5Cu16">
                     <atomArray count="5 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="6.09228"
                           xFract="0.78612609"
                           y3="3.52675"
                           yFract="0.78632233"
                           z3="8.07308"
                           zFract="0.35717301"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.80045"
                           xFract="0.78633001"
                           y3="1.27619"
                           yFract="0.28453865"
                           z3="7.91639"
                           zFract="0.35727141"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49696"
                           xFract="0.28424313"
                           y3="3.52794"
                           yFract="0.78658765"
                           z3="7.91457"
                           zFract="0.35718616"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22964"
                           xFract="0.2876229"
                           y3="1.29145"
                           yFract="0.28794101"
                           z3="7.49705"
                           zFract="0.34489232"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="4.93396"
                           xFract="0.6366786"
                           y3="2.85605"
                           yFract="0.63678341"
                           z3="5.7240"
                           zFract="0.25087734"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35129"
                           xFract="0.135552"
                           y3="2.87245"
                           yFract="0.64043994"
                           z3="5.52524"
                           zFract="0.24893082"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.04906"
                           xFract="0.13528018"
                           y3="0.60807"
                           yFract="0.13557497"
                           z3="5.36538"
                           zFract="0.24893285"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.66203"
                           xFract="0.64039325"
                           y3="0.60852"
                           yFract="0.1356753"
                           z3="5.52526"
                           zFract="0.24893062"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32422"
                           xFract="0.94505966"
                           y3="4.24019"
                           yFract="0.94539054"
                           z3="9.07187"
                           zFract="0.39951925"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.33411"
                           xFract="0.43013476"
                           y3="1.93086"
                           yFract="0.43050353"
                           z3="8.59706"
                           zFract="0.39250249"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.7486"
                           xFract="0.43032595"
                           y3="4.39138"
                           yFract="0.97909978"
                           z3="8.77025"
                           zFract="0.39247746"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17374"
                           xFract="0.97907779"
                           y3="1.93122"
                           yFract="0.4305838"
                           z3="8.77033"
                           zFract="0.39247772"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.74177"
                           xFract="0.61165623"
                           y3="2.7468"
                           yFract="0.61242509"
                           z3="8.88613"
                           zFract="0.4007075"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="H5Cu16">
                     <atomArray count="5 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="6.09193"
                           xFract="0.78608063"
                           y3="3.52655"
                           yFract="0.78627774"
                           z3="8.0717"
                           zFract="0.35710928"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.80036"
                           xFract="0.78628373"
                           y3="1.27645"
                           yFract="0.28459662"
                           z3="7.91474"
                           zFract="0.35719344"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49727"
                           xFract="0.28432195"
                           y3="3.52777"
                           yFract="0.78654975"
                           z3="7.91311"
                           zFract="0.35711672"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22966"
                           xFract="0.28763121"
                           y3="1.29141"
                           yFract="0.2879321"
                           z3="7.49681"
                           zFract="0.34488101"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="4.9339"
                           xFract="0.636667"
                           y3="2.85605"
                           yFract="0.63678341"
                           z3="5.72323"
                           zFract="0.2508412"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35127"
                           xFract="0.13554258"
                           y3="2.8725"
                           yFract="0.64045109"
                           z3="5.52473"
                           zFract="0.24890675"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.04906"
                           xFract="0.13528129"
                           y3="0.60806"
                           yFract="0.13557274"
                           z3="5.36496"
                           zFract="0.24891306"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.66205"
                           xFract="0.64040267"
                           y3="0.60847"
                           yFract="0.13566415"
                           z3="5.52476"
                           zFract="0.24890707"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32425"
                           xFract="0.94505768"
                           y3="4.24026"
                           yFract="0.94540614"
                           z3="9.07072"
                           zFract="0.39946482"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.33427"
                           xFract="0.43015791"
                           y3="1.93093"
                           yFract="0.43051914"
                           z3="8.59606"
                           zFract="0.39245477"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.7485"
                           xFract="0.43032217"
                           y3="4.39124"
                           yFract="0.97906856"
                           z3="8.76951"
                           zFract="0.3924431"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17352"
                           xFract="0.97903525"
                           y3="1.93122"
                           yFract="0.4305838"
                           z3="8.76951"
                           zFract="0.39243969"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.74163"
                           xFract="0.61164027"
                           y3="2.7467"
                           yFract="0.61240279"
                           z3="8.88478"
                           zFract="0.40064442"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="H5Cu16">
                     <atomArray count="5 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="6.09088"
                           xFract="0.7859465"
                           y3="3.52593"
                           yFract="0.7861395"
                           z3="8.06758"
                           zFract="0.35691909"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.8001"
                           xFract="0.78614795"
                           y3="1.27722"
                           yFract="0.2847683"
                           z3="7.90977"
                           zFract="0.35695857"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49821"
                           xFract="0.28456143"
                           y3="3.52725"
                           yFract="0.78643381"
                           z3="7.90876"
                           zFract="0.35690977"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22974"
                           xFract="0.28766223"
                           y3="1.29127"
                           yFract="0.28790088"
                           z3="7.49608"
                           zFract="0.3448466"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="4.93373"
                           xFract="0.63663413"
                           y3="2.85605"
                           yFract="0.63678341"
                           z3="5.72091"
                           zFract="0.25073231"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35122"
                           xFract="0.13551848"
                           y3="2.87263"
                           yFract="0.64048008"
                           z3="5.52319"
                           zFract="0.24883406"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.04904"
                           xFract="0.13527853"
                           y3="0.60805"
                           yFract="0.13557051"
                           z3="5.36369"
                           zFract="0.24885326"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.66208"
                           xFract="0.64042846"
                           y3="0.60829"
                           yFract="0.13562402"
                           z3="5.52328"
                           zFract="0.2488375"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32432"
                           xFract="0.945049"
                           y3="4.24046"
                           yFract="0.94545073"
                           z3="9.06725"
                           zFract="0.39930067"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.33478"
                           xFract="0.43023652"
                           y3="1.93111"
                           yFract="0.43055927"
                           z3="8.59305"
                           zFract="0.39231107"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.74822"
                           xFract="0.43031468"
                           y3="4.39082"
                           yFract="0.97897492"
                           z3="8.76728"
                           zFract="0.39233946"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17286"
                           xFract="0.97890988"
                           y3="1.9312"
                           yFract="0.43057934"
                           z3="8.76703"
                           zFract="0.3923247"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.74121"
                           xFract="0.61159351"
                           y3="2.74639"
                           yFract="0.61233367"
                           z3="8.88073"
                           zFract="0.40045519"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="H5Cu16">
                     <atomArray count="5 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="6.08879"
                           xFract="0.78567793"
                           y3="3.52471"
                           yFract="0.78586749"
                           z3="8.05933"
                           zFract="0.35653818"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.79958"
                           xFract="0.78587527"
                           y3="1.27877"
                           yFract="0.28511389"
                           z3="7.89982"
                           zFract="0.35648834"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.50008"
                           xFract="0.28503846"
                           y3="3.52621"
                           yFract="0.78620193"
                           z3="7.90004"
                           zFract="0.35649497"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22991"
                           xFract="0.28772397"
                           y3="1.29101"
                           yFract="0.28784291"
                           z3="7.49462"
                           zFract="0.3447777"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="4.9334"
                           xFract="0.63656922"
                           y3="2.85606"
                           yFract="0.63678564"
                           z3="5.71627"
                           zFract="0.25051447"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35111"
                           xFract="0.13546723"
                           y3="2.8729"
                           yFract="0.64054028"
                           z3="5.52012"
                           zFract="0.24868918"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.04901"
                           xFract="0.13527607"
                           y3="0.60802"
                           yFract="0.13556382"
                           z3="5.36116"
                           zFract="0.24873411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.66215"
                           xFract="0.64047975"
                           y3="0.60795"
                           yFract="0.13554821"
                           z3="5.52031"
                           zFract="0.24869783"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32446"
                           xFract="0.94502942"
                           y3="4.24088"
                           yFract="0.94554438"
                           z3="9.06031"
                           zFract="0.39897235"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.33579"
                           xFract="0.43039069"
                           y3="1.93148"
                           yFract="0.43064177"
                           z3="8.58703"
                           zFract="0.3920237"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.74765"
                           xFract="0.43029667"
                           y3="4.38999"
                           yFract="0.97878987"
                           z3="8.76283"
                           zFract="0.39213268"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17154"
                           xFract="0.97865801"
                           y3="1.93117"
                           yFract="0.43057265"
                           z3="8.76209"
                           zFract="0.39209564"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.74038"
                           xFract="0.61150079"
                           y3="2.74578"
                           yFract="0.61219767"
                           z3="8.87262"
                           zFract="0.40007622"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="H5Cu16">
                     <atomArray count="5 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="6.09023"
                           xFract="0.78586304"
                           y3="3.52555"
                           yFract="0.78605478"
                           z3="8.06501"
                           zFract="0.35680043"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.79994"
                           xFract="0.7860637"
                           y3="1.2777"
                           yFract="0.28487532"
                           z3="7.90667"
                           zFract="0.35681207"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49879"
                           xFract="0.2847091"
                           y3="3.52693"
                           yFract="0.78636246"
                           z3="7.90605"
                           zFract="0.35678086"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22979"
                           xFract="0.28768078"
                           y3="1.29119"
                           yFract="0.28788304"
                           z3="7.49562"
                           zFract="0.3448249"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="4.93363"
                           xFract="0.63661369"
                           y3="2.85606"
                           yFract="0.63678564"
                           z3="5.71947"
                           zFract="0.25066468"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35119"
                           xFract="0.13550379"
                           y3="2.87271"
                           yFract="0.64049791"
                           z3="5.52224"
                           zFract="0.24878922"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.04903"
                           xFract="0.13527771"
                           y3="0.60804"
                           yFract="0.13556828"
                           z3="5.3629"
                           zFract="0.24881606"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.6621"
                           xFract="0.64044343"
                           y3="0.60819"
                           yFract="0.13560172"
                           z3="5.52235"
                           zFract="0.24879376"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32436"
                           xFract="0.9450423"
                           y3="4.24059"
                           yFract="0.94547972"
                           z3="9.06509"
                           zFract="0.3991985"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.3351"
                           xFract="0.43028617"
                           y3="1.93122"
                           yFract="0.4305838"
                           z3="8.59118"
                           zFract="0.3922218"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.74804"
                           xFract="0.43030765"
                           y3="4.39057"
                           yFract="0.97891918"
                           z3="8.7659"
                           zFract="0.39227533"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17245"
                           xFract="0.97883172"
                           y3="1.93119"
                           yFract="0.43057711"
                           z3="8.76549"
                           zFract="0.39225328"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.74095"
                           xFract="0.61156434"
                           y3="2.7462"
                           yFract="0.61229131"
                           z3="8.87821"
                           zFract="0.40033744"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="H5Cu16">
                     <atomArray count="5 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="6.09032"
                           xFract="0.78587599"
                           y3="3.52559"
                           yFract="0.7860637"
                           z3="8.06509"
                           zFract="0.35680387"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.79986"
                           xFract="0.78604046"
                           y3="1.27777"
                           yFract="0.28489093"
                           z3="7.90674"
                           zFract="0.35681548"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49861"
                           xFract="0.28468429"
                           y3="3.52684"
                           yFract="0.78634239"
                           z3="7.90615"
                           zFract="0.35678624"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22978"
                           xFract="0.2876844"
                           y3="1.29114"
                           yFract="0.2878719"
                           z3="7.49585"
                           zFract="0.34483585"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="4.93373"
                           xFract="0.63662192"
                           y3="2.85616"
                           yFract="0.63680793"
                           z3="5.71841"
                           zFract="0.25061425"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35096"
                           xFract="0.13540713"
                           y3="2.87318"
                           yFract="0.6406027"
                           z3="5.52194"
                           zFract="0.24877496"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.04892"
                           xFract="0.13527755"
                           y3="0.60785"
                           yFract="0.13552592"
                           z3="5.36247"
                           zFract="0.24879642"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.66226"
                           xFract="0.64052434"
                           y3="0.60774"
                           yFract="0.13550139"
                           z3="5.52206"
                           zFract="0.24878038"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32448"
                           xFract="0.94506772"
                           y3="4.24057"
                           yFract="0.94547526"
                           z3="9.06401"
                           zFract="0.39914726"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.3352"
                           xFract="0.43029995"
                           y3="1.93127"
                           yFract="0.43059495"
                           z3="8.59088"
                           zFract="0.39220728"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.74794"
                           xFract="0.43030498"
                           y3="4.39042"
                           yFract="0.97888574"
                           z3="8.76556"
                           zFract="0.39225984"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17214"
                           xFract="0.97877512"
                           y3="1.93116"
                           yFract="0.43057042"
                           z3="8.76515"
                           zFract="0.3922382"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.74091"
                           xFract="0.6115666"
                           y3="2.74611"
                           yFract="0.61227124"
                           z3="8.87709"
                           zFract="0.4002849"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="H5Cu16">
                     <atomArray count="5 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="6.09055"
                           xFract="0.78590824"
                           y3="3.5257"
                           yFract="0.78608822"
                           z3="8.06528"
                           zFract="0.35681199"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.79963"
                           xFract="0.78597601"
                           y3="1.27795"
                           yFract="0.28493106"
                           z3="7.90693"
                           zFract="0.3568248"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49815"
                           xFract="0.28462091"
                           y3="3.52661"
                           yFract="0.78629111"
                           z3="7.90644"
                           zFract="0.35680163"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22973"
                           xFract="0.28769139"
                           y3="1.29099"
                           yFract="0.28783845"
                           z3="7.49643"
                           zFract="0.3448636"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="4.9340"
                           xFract="0.63664191"
                           y3="2.85645"
                           yFract="0.63687259"
                           z3="5.71563"
                           zFract="0.25048191"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35036"
                           xFract="0.1351523"
                           y3="2.87443"
                           yFract="0.6408814"
                           z3="5.52116"
                           zFract="0.24873783"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.04861"
                           xFract="0.13527315"
                           y3="0.60735"
                           yFract="0.13541444"
                           z3="5.36132"
                           zFract="0.24874392"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.66269"
                           xFract="0.64073853"
                           y3="0.60656"
                           yFract="0.1352383"
                           z3="5.52129"
                           zFract="0.2487448"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32479"
                           xFract="0.94513543"
                           y3="4.2405"
                           yFract="0.94545965"
                           z3="9.06114"
                           zFract="0.39901117"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.33549"
                           xFract="0.43034269"
                           y3="1.93139"
                           yFract="0.4306217"
                           z3="8.59009"
                           zFract="0.39216899"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.74766"
                           xFract="0.43029305"
                           y3="4.39004"
                           yFract="0.97880101"
                           z3="8.76465"
                           zFract="0.39221838"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17131"
                           xFract="0.97862243"
                           y3="1.93109"
                           yFract="0.43055481"
                           z3="8.76423"
                           zFract="0.39219733"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.74078"
                           xFract="0.61156813"
                           y3="2.74587"
                           yFract="0.61221773"
                           z3="8.87413"
                           zFract="0.40014611"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
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                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="H5Cu16">
                     <atomArray count="5 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="6.09053"
                           xFract="0.7858966"
                           y3="3.52577"
                           yFract="0.78610383"
                           z3="8.06527"
                           zFract="0.35681146"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.79967"
                           xFract="0.78598374"
                           y3="1.27795"
                           yFract="0.28493106"
                           z3="7.90695"
                           zFract="0.35682563"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49807"
                           xFract="0.284601"
                           y3="3.52665"
                           yFract="0.78630003"
                           z3="7.90651"
                           zFract="0.35680509"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22954"
                           xFract="0.28766465"
                           y3="1.2909"
                           yFract="0.28781839"
                           z3="7.49585"
                           zFract="0.34483695"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="4.93406"
                           xFract="0.63665573"
                           y3="2.85643"
                           yFract="0.63686813"
                           z3="5.71501"
                           zFract="0.25045254"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35029"
                           xFract="0.13517209"
                           y3="2.87413"
                           yFract="0.64081452"
                           z3="5.52136"
                           zFract="0.24874796"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.04884"
                           xFract="0.13530206"
                           y3="0.60749"
                           yFract="0.13544565"
                           z3="5.36146"
                           zFract="0.24874963"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.66244"
                           xFract="0.64067798"
                           y3="0.60667"
                           yFract="0.13526282"
                           z3="5.52144"
                           zFract="0.24875241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32485"
                           xFract="0.94515369"
                           y3="4.24044"
                           yFract="0.94544628"
                           z3="9.06056"
                           zFract="0.39898375"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.33542"
                           xFract="0.43033471"
                           y3="1.93134"
                           yFract="0.43061055"
                           z3="8.59033"
                           zFract="0.3921806"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.74752"
                           xFract="0.43028486"
                           y3="4.38987"
                           yFract="0.97876311"
                           z3="8.76464"
                           zFract="0.39221859"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17103"
                           xFract="0.97857608"
                           y3="1.93102"
                           yFract="0.43053921"
                           z3="8.76423"
                           zFract="0.39219826"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.74076"
                           xFract="0.61157537"
                           y3="2.74577"
                           yFract="0.61219544"
                           z3="8.87318"
                           zFract="0.40010154"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="H5Cu16">
                     <atomArray count="5 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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="21">-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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="21">-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 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="21">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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="21">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 -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">-38.29026628</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-38.24627860</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-38.27560372</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.5728</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1851492E-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="6.09053"
                        xFract="0.7858966"
                        y3="3.52577"
                        yFract="0.78610383"
                        z3="8.06527"
                        zFract="0.35681146"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="4.79967"
                        xFract="0.78598374"
                        y3="1.27795"
                        yFract="0.28493106"
                        z3="7.90695"
                        zFract="0.35682563"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="3.49807"
                        xFract="0.284601"
                        y3="3.52665"
                        yFract="0.78630003"
                        z3="7.90651"
                        zFract="0.35680509"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.22954"
                        xFract="0.28766465"
                        y3="1.2909"
                        yFract="0.28781839"
                        z3="7.49585"
                        zFract="0.34483695"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="4.93406"
                        xFract="0.63665573"
                        y3="2.85643"
                        yFract="0.63686813"
                        z3="5.71501"
                        zFract="0.25045254"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.35029"
                        xFract="0.13517209"
                        y3="2.87413"
                        yFract="0.64081452"
                        z3="5.52136"
                        zFract="0.24874796"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="1.04884"
                        xFract="0.13530206"
                        y3="0.60749"
                        yFract="0.13544565"
                        z3="5.36146"
                        zFract="0.24874963"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.66244"
                        xFract="0.64067798"
                        y3="0.60667"
                        yFract="0.13526282"
                        z3="5.52144"
                        zFract="0.24875241"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.35905"
                        xFract="0.98686705"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.06107"
                        xFract="0.48686608"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.77278"
                        xFract="0.48686589"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.48498"
                        xFract="0.8368686"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="5.19669"
                        xFract="0.83686841"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="3.89871"
                        xFract="0.33686744"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="7.64734"
                        xFract="0.98686724"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="H"
                        id="a17"
                        x3="7.32485"
                        xFract="0.94515369"
                        y3="4.24044"
                        yFract="0.94544628"
                        z3="9.06056"
                        zFract="0.39898375"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.33542"
                        xFract="0.43033471"
                        y3="1.93134"
                        yFract="0.43061055"
                        z3="8.59033"
                        zFract="0.3921806"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.74752"
                        xFract="0.43028486"
                        y3="4.38987"
                        yFract="0.97876311"
                        z3="8.76464"
                        zFract="0.39221859"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.17103"
                        xFract="0.97857608"
                        y3="1.93102"
                        yFract="0.43053921"
                        z3="8.76423"
                        zFract="0.39219826"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.74076"
                        xFract="0.61157537"
                        y3="2.74577"
                        yFract="0.61219544"
                        z3="8.87318"
                        zFract="0.40010154"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <formula concise="H5Cu16">
                  <atomArray count="5 16" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
