<?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 Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-18T22:05:16.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05845663"
                        xFract="0.13673639"
                        y3="0.61131531"
                        yFract="0.13629854"
                        z3="5.40791683"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35361061"
                        xFract="0.13777248"
                        y3="2.85649646"
                        yFract="0.63688295"
                        z3="5.48325348"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64469521"
                        xFract="0.63671078"
                        y3="0.61150166"
                        yFract="0.13634009"
                        z3="5.56820228"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93974634"
                        xFract="0.63774831"
                        y3="2.85649081"
                        yFract="0.63688169"
                        z3="5.64167365"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21751368"
                        xFract="0.28815687"
                        y3="1.26553357"
                        yFract="0.2821627"
                        z3="7.65928654"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.5158606"
                        xFract="0.28938392"
                        y3="3.51455335"
                        yFract="0.78360297"
                        z3="7.69390479"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80511751"
                        xFract="0.78840578"
                        y3="1.26562466"
                        yFract="0.28218301"
                        z3="7.81766021"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10193011"
                        xFract="0.78943649"
                        y3="3.51374146"
                        yFract="0.78342195"
                        z3="7.85504381"
                        zFract="0.34688657"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.45890722"
                        xFract="0.44609456"
                        y3="2.0043965"
                        yFract="0.44689919"
                        z3="8.60139904"
                        zFract="0.39222416"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.0450013"
                        xFract="0.94614768"
                        y3="2.00362241"
                        yFract="0.4467266"
                        z3="8.76470422"
                        zFract="0.39246302"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.4450013"
                        xFract="0.97247147"
                        y3="4.20362243"
                        yFract="0.93723745"
                        z3="8.86470423"
                        zFract="0.38946402"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H3Cu16">
                  <atomArray count="3 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="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05845661"
                        xFract="0.13673639"
                        y3="0.61131532"
                        yFract="0.13629854"
                        z3="5.40791689"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35361061"
                        xFract="0.13777248"
                        y3="2.85649644"
                        yFract="0.63688295"
                        z3="5.4832535"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64469523"
                        xFract="0.63671078"
                        y3="0.61150165"
                        yFract="0.13634009"
                        z3="5.56820233"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93974632"
                        xFract="0.63774831"
                        y3="2.85649081"
                        yFract="0.63688169"
                        z3="5.64167359"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.2175137"
                        xFract="0.28815687"
                        y3="1.26553355"
                        yFract="0.2821627"
                        z3="7.65928647"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.5158606"
                        xFract="0.28938392"
                        y3="3.51455336"
                        yFract="0.78360297"
                        z3="7.69390471"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.8051175"
                        xFract="0.78840578"
                        y3="1.26562467"
                        yFract="0.28218301"
                        z3="7.81766019"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.1019301"
                        xFract="0.78943649"
                        y3="3.51374147"
                        yFract="0.78342195"
                        z3="7.85504389"
                        zFract="0.34688657"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.45890723"
                        xFract="0.44609456"
                        y3="2.00439651"
                        yFract="0.44689919"
                        z3="8.60139906"
                        zFract="0.39222416"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.04500128"
                        xFract="0.94614768"
                        y3="2.00362241"
                        yFract="0.4467266"
                        z3="8.76470422"
                        zFract="0.39246302"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.44500127"
                        xFract="0.97247147"
                        y3="4.20362241"
                        yFract="0.93723744"
                        z3="8.86470423"
                        zFract="0.38946402"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H3Cu16">
                  <atomArray count="3 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">179.0000</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 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="3.48969"
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                           z3="3.64797"
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                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05846"
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                           y3="0.61132"
                           yFract="0.13629959"
                           z3="5.40792"
                           zFract="0.25090604"/>
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                           x3="2.35361"
                           xFract="0.13777197"
                           y3="2.8565"
                           yFract="0.63688374"
                           z3="5.48325"
                           zFract="0.24697095"/>
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                           id="a11"
                           x3="3.6447"
                           xFract="0.63671189"
                           y3="0.6115"
                           yFract="0.13633972"
                           z3="5.5682"
                           zFract="0.25100025"/>
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                           id="a12"
                           x3="4.93975"
                           xFract="0.63774911"
                           y3="2.85649"
                           yFract="0.63688151"
                           z3="5.64167"
                           zFract="0.24697807"/>
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                           id="a13"
                           x3="2.21751"
                           xFract="0.28815655"
                           y3="1.26553"
                           yFract="0.2821619"
                           z3="7.65929"
                           zFract="0.35262016"/>
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                           id="a14"
                           x3="3.51586"
                           xFract="0.28938418"
                           y3="3.51455"
                           yFract="0.78360222"
                           z3="7.6939"
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                           id="a15"
                           x3="4.80512"
                           xFract="0.78840678"
                           y3="1.26562"
                           yFract="0.28218197"
                           z3="7.81766"
                           zFract="0.35262051"/>
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                           id="a16"
                           x3="6.10193"
                           xFract="0.78943663"
                           y3="3.51374"
                           yFract="0.78342163"
                           z3="7.85504"
                           zFract="0.34688639"/>
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                           id="a17"
                           x3="3.45891"
                           xFract="0.44609471"
                           y3="2.0044"
                           yFract="0.44689997"
                           z3="8.6014"
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                           id="a18"
                           x3="6.0450"
                           xFract="0.9461477"
                           y3="2.00362"
                           yFract="0.44672606"
                           z3="8.7647"
                           zFract="0.39246283"/>
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                           id="a19"
                           x3="7.4450"
                           xFract="0.97247149"
                           y3="4.20362"
                           yFract="0.93723691"
                           z3="8.8647"
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                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0595"
                           xFract="0.13690649"
                           y3="0.6116"
                           yFract="0.13636201"
                           z3="5.40621"
                           zFract="0.25082195"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35363"
                           xFract="0.13784692"
                           y3="2.85586"
                           yFract="0.63674105"
                           z3="5.48147"
                           zFract="0.24688804"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64385"
                           xFract="0.63650536"
                           y3="0.61188"
                           yFract="0.13642444"
                           z3="5.56663"
                           zFract="0.25092804"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93969"
                           xFract="0.63771863"
                           y3="2.85666"
                           yFract="0.63691941"
                           z3="5.64367"
                           zFract="0.24707226"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21781"
                           xFract="0.28819567"
                           y3="1.2657"
                           yFract="0.28219981"
                           z3="7.65814"
                           zFract="0.35256479"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51813"
                           xFract="0.29003405"
                           y3="3.51265"
                           yFract="0.7831786"
                           z3="7.69457"
                           zFract="0.3467777"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80513"
                           xFract="0.78830876"
                           y3="1.26652"
                           yFract="0.28238263"
                           z3="7.82053"
                           zFract="0.3527543"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10209"
                           xFract="0.78952532"
                           y3="3.51322"
                           yFract="0.78330569"
                           z3="7.85724"
                           zFract="0.34699053"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45929"
                           xFract="0.44620371"
                           y3="2.00408"
                           yFract="0.44682862"
                           z3="8.60086"
                           zFract="0.39219817"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04468"
                           xFract="0.94600031"
                           y3="2.00439"
                           yFract="0.44689774"
                           z3="8.76399"
                           zFract="0.39242899"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.44193"
                           xFract="0.971798"
                           y3="4.20434"
                           yFract="0.93739744"
                           z3="8.86511"
                           zFract="0.38949082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06261"
                           xFract="0.13741112"
                           y3="0.61247"
                           yFract="0.13655599"
                           z3="5.40108"
                           zFract="0.25056964"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35367"
                           xFract="0.138069"
                           y3="2.85393"
                           yFract="0.63631073"
                           z3="5.47612"
                           zFract="0.24663889"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64131"
                           xFract="0.63588658"
                           y3="0.61303"
                           yFract="0.13668085"
                           z3="5.5619"
                           zFract="0.25071044"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93951"
                           xFract="0.63762941"
                           y3="2.85715"
                           yFract="0.63702866"
                           z3="5.64966"
                           zFract="0.24735438"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.28831496"
                           y3="1.26621"
                           yFract="0.28231352"
                           z3="7.65469"
                           zFract="0.35239864"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52494"
                           xFract="0.29198257"
                           y3="3.50696"
                           yFract="0.78190996"
                           z3="7.69657"
                           zFract="0.34686186"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80518"
                           xFract="0.78801967"
                           y3="1.26921"
                           yFract="0.2829824"
                           z3="7.82913"
                           zFract="0.35315515"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10258"
                           xFract="0.78979441"
                           y3="3.51165"
                           yFract="0.78295564"
                           z3="7.86382"
                           zFract="0.34730198"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46042"
                           xFract="0.44652546"
                           y3="2.00315"
                           yFract="0.44662127"
                           z3="8.59924"
                           zFract="0.39212008"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0437"
                           xFract="0.94555319"
                           y3="2.00671"
                           yFract="0.44741501"
                           z3="8.76186"
                           zFract="0.39232751"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43271"
                           xFract="0.96977895"
                           y3="4.20647"
                           yFract="0.93787234"
                           z3="8.86632"
                           zFract="0.38957091"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06885"
                           xFract="0.13842424"
                           y3="0.61421"
                           yFract="0.13694394"
                           z3="5.39083"
                           zFract="0.25006545"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35376"
                           xFract="0.13851288"
                           y3="2.85009"
                           yFract="0.63545457"
                           z3="5.46541"
                           zFract="0.24614008"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63624"
                           xFract="0.63465318"
                           y3="0.61531"
                           yFract="0.13718919"
                           z3="5.55245"
                           zFract="0.25027569"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93916"
                           xFract="0.63745068"
                           y3="2.85815"
                           yFract="0.63725162"
                           z3="5.66164"
                           zFract="0.24791858"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22052"
                           xFract="0.28854967"
                           y3="1.26723"
                           yFract="0.28254094"
                           z3="7.6478"
                           zFract="0.35206689"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53855"
                           xFract="0.29587988"
                           y3="3.49556"
                           yFract="0.77936822"
                           z3="7.70056"
                           zFract="0.34702975"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80528"
                           xFract="0.78744148"
                           y3="1.27459"
                           yFract="0.28418192"
                           z3="7.84632"
                           zFract="0.35395638"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10355"
                           xFract="0.79033068"
                           y3="3.50851"
                           yFract="0.78225555"
                           z3="7.87699"
                           zFract="0.34792539"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46269"
                           xFract="0.44717201"
                           y3="2.00128"
                           yFract="0.44620434"
                           z3="8.5960"
                           zFract="0.39196389"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04175"
                           xFract="0.94466198"
                           y3="2.01134"
                           yFract="0.44844731"
                           z3="8.75759"
                           zFract="0.39212408"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.41428"
                           xFract="0.96574055"
                           y3="4.21075"
                           yFract="0.93882661"
                           z3="8.86874"
                           zFract="0.38973105"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07133"
                           xFract="0.13882706"
                           y3="0.6149"
                           yFract="0.13709778"
                           z3="5.38676"
                           zFract="0.24986524"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3538"
                           xFract="0.13869054"
                           y3="2.84856"
                           yFract="0.63511344"
                           z3="5.46116"
                           zFract="0.24594213"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63422"
                           xFract="0.63416159"
                           y3="0.61622"
                           yFract="0.13739209"
                           z3="5.5487"
                           zFract="0.25010319"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93901"
                           xFract="0.63737837"
                           y3="2.85854"
                           yFract="0.63733858"
                           z3="5.6664"
                           zFract="0.24814279"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22124"
                           xFract="0.28864444"
                           y3="1.26763"
                           yFract="0.28263012"
                           z3="7.64506"
                           zFract="0.35193495"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54396"
                           xFract="0.2974278"
                           y3="3.49104"
                           yFract="0.77836045"
                           z3="7.70214"
                           zFract="0.34709619"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80532"
                           xFract="0.78721154"
                           y3="1.27673"
                           yFract="0.28465905"
                           z3="7.85315"
                           zFract="0.35427472"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10394"
                           xFract="0.79054379"
                           y3="3.50727"
                           yFract="0.78197908"
                           z3="7.88222"
                           zFract="0.34817292"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46359"
                           xFract="0.4474293"
                           y3="2.00053"
                           yFract="0.44603712"
                           z3="8.59472"
                           zFract="0.39190219"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04098"
                           xFract="0.94430876"
                           y3="2.01318"
                           yFract="0.44885756"
                           z3="8.75589"
                           zFract="0.39204307"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.40696"
                           xFract="0.96413657"
                           y3="4.21245"
                           yFract="0.93920564"
                           z3="8.8697"
                           zFract="0.38979459"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07087"
                           xFract="0.1388081"
                           y3="0.61427"
                           yFract="0.13695732"
                           z3="5.38487"
                           zFract="0.24977851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35355"
                           xFract="0.13853558"
                           y3="2.84952"
                           yFract="0.63532748"
                           z3="5.4597"
                           zFract="0.24587241"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63499"
                           xFract="0.63435599"
                           y3="0.61581"
                           yFract="0.13730067"
                           z3="5.54718"
                           zFract="0.25002999"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93993"
                           xFract="0.6376162"
                           y3="2.8580"
                           yFract="0.63721818"
                           z3="5.67044"
                           zFract="0.24833152"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2215"
                           xFract="0.28883798"
                           y3="1.26634"
                           yFract="0.2823425"
                           z3="7.63929"
                           zFract="0.3516643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54277"
                           xFract="0.29686899"
                           y3="3.4940"
                           yFract="0.77902041"
                           z3="7.70504"
                           zFract="0.34723141"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80704"
                           xFract="0.78803163"
                           y3="1.27234"
                           yFract="0.28368026"
                           z3="7.85814"
                           zFract="0.35451236"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10786"
                           xFract="0.79095291"
                           y3="3.51041"
                           yFract="0.78267917"
                           z3="7.88639"
                           zFract="0.34835298"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4625"
                           xFract="0.44730964"
                           y3="1.99971"
                           yFract="0.44585429"
                           z3="8.59567"
                           zFract="0.3919515"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04241"
                           xFract="0.94443195"
                           y3="2.01456"
                           yFract="0.44916524"
                           z3="8.75646"
                           zFract="0.39206352"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.40028"
                           xFract="0.9628729"
                           y3="4.2122"
                           yFract="0.9391499"
                           z3="8.86886"
                           zFract="0.38977468"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 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="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06991"
                           xFract="0.13876911"
                           y3="0.61295"
                           yFract="0.13666301"
                           z3="5.38087"
                           zFract="0.24959488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35303"
                           xFract="0.13821182"
                           y3="2.85153"
                           yFract="0.63577563"
                           z3="5.45661"
                           zFract="0.24572486"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63662"
                           xFract="0.63476774"
                           y3="0.61494"
                           yFract="0.1371067"
                           z3="5.54399"
                           zFract="0.24987633"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94186"
                           xFract="0.63811705"
                           y3="2.85685"
                           yFract="0.63696178"
                           z3="5.67898"
                           zFract="0.24873053"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22206"
                           xFract="0.28924833"
                           y3="1.26362"
                           yFract="0.28173605"
                           z3="7.6271"
                           zFract="0.35109248"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54024"
                           xFract="0.29568351"
                           y3="3.50027"
                           yFract="0.78041836"
                           z3="7.71116"
                           zFract="0.34751679"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81067"
                           xFract="0.78976296"
                           y3="1.26307"
                           yFract="0.28161342"
                           z3="7.86867"
                           zFract="0.35501386"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11615"
                           xFract="0.79181926"
                           y3="3.51704"
                           yFract="0.78415739"
                           z3="7.89519"
                           zFract="0.34873291"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4602"
                           xFract="0.44705934"
                           y3="1.99796"
                           yFract="0.44546411"
                           z3="8.59769"
                           zFract="0.3920563"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04543"
                           xFract="0.94469373"
                           y3="2.01746"
                           yFract="0.44981182"
                           z3="8.75765"
                           zFract="0.39210607"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.38617"
                           xFract="0.960205"
                           y3="4.21166"
                           yFract="0.9390295"
                           z3="8.86709"
                           zFract="0.38973284"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 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="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06966"
                           xFract="0.13875965"
                           y3="0.6126"
                           yFract="0.13658497"
                           z3="5.37982"
                           zFract="0.24954668"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35289"
                           xFract="0.13812478"
                           y3="2.85207"
                           yFract="0.63589603"
                           z3="5.45579"
                           zFract="0.2456857"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63705"
                           xFract="0.63487641"
                           y3="0.61471"
                           yFract="0.13705542"
                           z3="5.54315"
                           zFract="0.24983587"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94237"
                           xFract="0.63825008"
                           y3="2.85654"
                           yFract="0.63689266"
                           z3="5.68124"
                           zFract="0.24883613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22221"
                           xFract="0.28935729"
                           y3="1.2629"
                           yFract="0.28157552"
                           z3="7.62388"
                           zFract="0.35094142"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53957"
                           xFract="0.29536961"
                           y3="3.50193"
                           yFract="0.78078847"
                           z3="7.71278"
                           zFract="0.34759234"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81163"
                           xFract="0.79022066"
                           y3="1.26062"
                           yFract="0.28106717"
                           z3="7.87145"
                           zFract="0.35514625"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11833"
                           xFract="0.79204636"
                           y3="3.51879"
                           yFract="0.78454757"
                           z3="7.89752"
                           zFract="0.34883355"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45959"
                           xFract="0.44699361"
                           y3="1.99749"
                           yFract="0.44535932"
                           z3="8.59823"
                           zFract="0.39208431"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04623"
                           xFract="0.94476398"
                           y3="2.01822"
                           yFract="0.44998127"
                           z3="8.75796"
                           zFract="0.39211711"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.38244"
                           xFract="0.95949943"
                           y3="4.21152"
                           yFract="0.93899829"
                           z3="8.86663"
                           zFract="0.38972215"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 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="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06775"
                           xFract="0.13856809"
                           y3="0.6110"
                           yFract="0.13622824"
                           z3="5.37973"
                           zFract="0.24955062"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35336"
                           xFract="0.1380235"
                           y3="2.8538"
                           yFract="0.63628175"
                           z3="5.45769"
                           zFract="0.24577104"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63952"
                           xFract="0.63545056"
                           y3="0.61384"
                           yFract="0.13686144"
                           z3="5.5433"
                           zFract="0.24983727"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94315"
                           xFract="0.63853526"
                           y3="2.85533"
                           yFract="0.63662288"
                           z3="5.68566"
                           zFract="0.24904431"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22383"
                           xFract="0.28956498"
                           y3="1.26385"
                           yFract="0.28178733"
                           z3="7.61719"
                           zFract="0.35061973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53875"
                           xFract="0.29499673"
                           y3="3.50386"
                           yFract="0.78121879"
                           z3="7.71639"
                           zFract="0.34776169"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81248"
                           xFract="0.79005958"
                           y3="1.26355"
                           yFract="0.28172044"
                           z3="7.87493"
                           zFract="0.35530299"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11739"
                           xFract="0.79181688"
                           y3="3.51922"
                           yFract="0.78464344"
                           z3="7.89773"
                           zFract="0.34884545"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45738"
                           xFract="0.4466652"
                           y3="1.9966"
                           yFract="0.44516089"
                           z3="8.59796"
                           zFract="0.39207944"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05023"
                           xFract="0.94550731"
                           y3="2.01849"
                           yFract="0.45004147"
                           z3="8.75907"
                           zFract="0.39215745"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.37694"
                           xFract="0.95884594"
                           y3="4.20783"
                           yFract="0.93817557"
                           z3="8.87088"
                           zFract="0.38994457"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 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="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06298"
                           xFract="0.13809127"
                           y3="0.60699"
                           yFract="0.13533417"
                           z3="5.37953"
                           zFract="0.24956165"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35454"
                           xFract="0.1377674"
                           y3="2.85816"
                           yFract="0.63725385"
                           z3="5.46245"
                           zFract="0.24598478"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6457"
                           xFract="0.63688523"
                           y3="0.61168"
                           yFract="0.13637985"
                           z3="5.54367"
                           zFract="0.24984049"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9451"
                           xFract="0.63924877"
                           y3="2.8523"
                           yFract="0.63594731"
                           z3="5.69672"
                           zFract="0.24956521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22788"
                           xFract="0.29008696"
                           y3="1.2662"
                           yFract="0.28231129"
                           z3="7.60046"
                           zFract="0.34981531"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53671"
                           xFract="0.2940648"
                           y3="3.5087"
                           yFract="0.78229791"
                           z3="7.72544"
                           zFract="0.3481862"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8146"
                           xFract="0.78965424"
                           y3="1.27089"
                           yFract="0.28335697"
                           z3="7.88363"
                           zFract="0.35569481"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11502"
                           xFract="0.79123985"
                           y3="3.52029"
                           yFract="0.78488201"
                           z3="7.89825"
                           zFract="0.34887502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45182"
                           xFract="0.44583796"
                           y3="1.99437"
                           yFract="0.44466369"
                           z3="8.5973"
                           zFract="0.39206809"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06024"
                           xFract="0.94736701"
                           y3="2.01917"
                           yFract="0.45019308"
                           z3="8.76182"
                           zFract="0.39225709"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.36319"
                           xFract="0.95721055"
                           y3="4.19862"
                           yFract="0.93612211"
                           z3="8.88152"
                           zFract="0.3905013"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 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="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06155"
                           xFract="0.13794808"
                           y3="0.60579"
                           yFract="0.13506662"
                           z3="5.37947"
                           zFract="0.24956496"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35489"
                           xFract="0.13769069"
                           y3="2.85946"
                           yFract="0.6375437"
                           z3="5.46387"
                           zFract="0.24604856"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64754"
                           xFract="0.63731314"
                           y3="0.61103"
                           yFract="0.13623493"
                           z3="5.54378"
                           zFract="0.24984145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94568"
                           xFract="0.63946085"
                           y3="2.8514"
                           yFract="0.63574665"
                           z3="5.70003"
                           zFract="0.24972111"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22909"
                           xFract="0.29024204"
                           y3="1.26691"
                           yFract="0.28246959"
                           z3="7.59545"
                           zFract="0.34957441"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5361"
                           xFract="0.29378583"
                           y3="3.51015"
                           yFract="0.7826212"
                           z3="7.72814"
                           zFract="0.34831284"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81523"
                           xFract="0.78953281"
                           y3="1.27308"
                           yFract="0.28384525"
                           z3="7.88624"
                           zFract="0.3558124"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11431"
                           xFract="0.79106705"
                           y3="3.52061"
                           yFract="0.78495336"
                           z3="7.89841"
                           zFract="0.34888407"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45016"
                           xFract="0.44559144"
                           y3="1.9937"
                           yFract="0.44451431"
                           z3="8.59711"
                           zFract="0.39206504"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06324"
                           xFract="0.94792479"
                           y3="2.01937"
                           yFract="0.45023767"
                           z3="8.76265"
                           zFract="0.39228724"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35908"
                           xFract="0.9567225"
                           y3="4.19586"
                           yFract="0.93550674"
                           z3="8.8847"
                           zFract="0.3906677"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 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="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06411"
                           xFract="0.13846522"
                           y3="0.60559"
                           yFract="0.13502203"
                           z3="5.38119"
                           zFract="0.249639"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35682"
                           xFract="0.13835368"
                           y3="2.85685"
                           yFract="0.63696178"
                           z3="5.46468"
                           zFract="0.24608554"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64691"
                           xFract="0.63716136"
                           y3="0.6113"
                           yFract="0.13629513"
                           z3="5.54347"
                           zFract="0.2498282"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94493"
                           xFract="0.63926144"
                           y3="2.85189"
                           yFract="0.6358559"
                           z3="5.69973"
                           zFract="0.24970831"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2299"
                           xFract="0.29003657"
                           y3="1.27017"
                           yFract="0.28319644"
                           z3="7.59134"
                           zFract="0.34937284"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53287"
                           xFract="0.2929648"
                           y3="3.51192"
                           yFract="0.78301584"
                           z3="7.73394"
                           zFract="0.34859267"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81464"
                           xFract="0.78954758"
                           y3="1.27192"
                           yFract="0.28358662"
                           z3="7.89139"
                           zFract="0.35605886"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11092"
                           xFract="0.79047163"
                           y3="3.52007"
                           yFract="0.78483296"
                           z3="7.89789"
                           zFract="0.34887024"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44769"
                           xFract="0.44509948"
                           y3="1.99383"
                           yFract="0.44454329"
                           z3="8.59561"
                           zFract="0.39200122"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06912"
                           xFract="0.94931145"
                           y3="2.01712"
                           yFract="0.44973602"
                           z3="8.76281"
                           zFract="0.39228157"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35682"
                           xFract="0.95617229"
                           y3="4.19688"
                           yFract="0.93573416"
                           z3="8.89108"
                           zFract="0.39097334"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 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="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06834"
                           xFract="0.13932076"
                           y3="0.60525"
                           yFract="0.13494622"
                           z3="5.38403"
                           zFract="0.24976127"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36001"
                           xFract="0.13944797"
                           y3="2.85255"
                           yFract="0.63600305"
                           z3="5.4660"
                           zFract="0.24614575"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64587"
                           xFract="0.63691254"
                           y3="0.61173"
                           yFract="0.136391"
                           z3="5.54296"
                           zFract="0.24980644"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9437"
                           xFract="0.63893479"
                           y3="2.85269"
                           yFract="0.63603426"
                           z3="5.69925"
                           zFract="0.24968789"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23123"
                           xFract="0.2896973"
                           y3="1.27554"
                           yFract="0.28439373"
                           z3="7.58456"
                           zFract="0.34904036"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52755"
                           xFract="0.29161198"
                           y3="3.51484"
                           yFract="0.78366688"
                           z3="7.74351"
                           zFract="0.34905437"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81367"
                           xFract="0.78957218"
                           y3="1.27001"
                           yFract="0.28316076"
                           z3="7.8999"
                           zFract="0.35646609"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10533"
                           xFract="0.78949199"
                           y3="3.51916"
                           yFract="0.78463007"
                           z3="7.89704"
                           zFract="0.34884781"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4436"
                           xFract="0.44428544"
                           y3="1.99404"
                           yFract="0.44459011"
                           z3="8.59313"
                           zFract="0.39189574"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07884"
                           xFract="0.95160265"
                           y3="2.01341"
                           yFract="0.44890884"
                           z3="8.76309"
                           zFract="0.39227292"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35309"
                           xFract="0.95526459"
                           y3="4.19856"
                           yFract="0.93610873"
                           z3="8.90161"
                           zFract="0.39147778"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 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="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06794"
                           xFract="0.1392401"
                           y3="0.60528"
                           yFract="0.13495291"
                           z3="5.38376"
                           zFract="0.24974964"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3597"
                           xFract="0.1393425"
                           y3="2.85296"
                           yFract="0.63609446"
                           z3="5.46587"
                           zFract="0.24613983"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64597"
                           xFract="0.63693632"
                           y3="0.61169"
                           yFract="0.13638208"
                           z3="5.54301"
                           zFract="0.24980857"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94382"
                           xFract="0.63896688"
                           y3="2.85261"
                           yFract="0.63601643"
                           z3="5.6993"
                           zFract="0.24969004"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2311"
                           xFract="0.28972881"
                           y3="1.27503"
                           yFract="0.28428002"
                           z3="7.58521"
                           zFract="0.34907224"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52806"
                           xFract="0.29174168"
                           y3="3.51456"
                           yFract="0.78360445"
                           z3="7.74259"
                           zFract="0.34900998"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81376"
                           xFract="0.78956959"
                           y3="1.27019"
                           yFract="0.2832009"
                           z3="7.89909"
                           zFract="0.35642734"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10586"
                           xFract="0.78958446"
                           y3="3.51925"
                           yFract="0.78465013"
                           z3="7.89712"
                           zFract="0.34884991"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44399"
                           xFract="0.44436306"
                           y3="1.99402"
                           yFract="0.44458565"
                           z3="8.59337"
                           zFract="0.39190597"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07791"
                           xFract="0.95138399"
                           y3="2.01376"
                           yFract="0.44898687"
                           z3="8.76306"
                           zFract="0.39227361"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35344"
                           xFract="0.95535002"
                           y3="4.1984"
                           yFract="0.93607306"
                           z3="8.9006"
                           zFract="0.39142941"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 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="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06738"
                           xFract="0.13913072"
                           y3="0.60529"
                           yFract="0.13495514"
                           z3="5.38495"
                           zFract="0.24980735"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35941"
                           xFract="0.13915427"
                           y3="2.85415"
                           yFract="0.63635979"
                           z3="5.46491"
                           zFract="0.24609342"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64862"
                           xFract="0.63767298"
                           y3="0.60967"
                           yFract="0.1359317"
                           z3="5.5426"
                           zFract="0.24978497"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94307"
                           xFract="0.63885076"
                           y3="2.85235"
                           yFract="0.63595846"
                           z3="5.69877"
                           zFract="0.24966764"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23025"
                           xFract="0.28967554"
                           y3="1.27403"
                           yFract="0.28405706"
                           z3="7.58559"
                           zFract="0.34909428"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52697"
                           xFract="0.29139323"
                           y3="3.5158"
                           yFract="0.78388092"
                           z3="7.74437"
                           zFract="0.34909499"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81313"
                           xFract="0.78961772"
                           y3="1.26866"
                           yFract="0.28285977"
                           z3="7.9017"
                           zFract="0.35655477"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10534"
                           xFract="0.78933177"
                           y3="3.52062"
                           yFract="0.78495559"
                           z3="7.8986"
                           zFract="0.3489189"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44355"
                           xFract="0.44413029"
                           y3="1.99535"
                           yFract="0.44488219"
                           z3="8.59427"
                           zFract="0.39194745"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07935"
                           xFract="0.95193337"
                           y3="2.01132"
                           yFract="0.44844285"
                           z3="8.76205"
                           zFract="0.39222591"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35141"
                           xFract="0.95465437"
                           y3="4.20113"
                           yFract="0.93668174"
                           z3="8.90496"
                           zFract="0.39163628"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 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="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0670"
                           xFract="0.13905726"
                           y3="0.60529"
                           yFract="0.13495514"
                           z3="5.38576"
                           zFract="0.24984664"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3592"
                           xFract="0.13902482"
                           y3="2.85495"
                           yFract="0.63653815"
                           z3="5.46426"
                           zFract="0.24606204"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65042"
                           xFract="0.63817424"
                           y3="0.60829"
                           yFract="0.13562402"
                           z3="5.54232"
                           zFract="0.24976888"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94257"
                           xFract="0.63877297"
                           y3="2.85218"
                           yFract="0.63592056"
                           z3="5.69841"
                           zFract="0.2496524"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22967"
                           xFract="0.28963893"
                           y3="1.27335"
                           yFract="0.28390545"
                           z3="7.58584"
                           zFract="0.34910887"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52623"
                           xFract="0.29115688"
                           y3="3.51664"
                           yFract="0.78406821"
                           z3="7.74557"
                           zFract="0.3491523"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81271"
                           xFract="0.78965202"
                           y3="1.26762"
                           yFract="0.28262789"
                           z3="7.90347"
                           zFract="0.35664118"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10499"
                           xFract="0.78916193"
                           y3="3.52154"
                           yFract="0.78516071"
                           z3="7.8996"
                           zFract="0.34896552"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44324"
                           xFract="0.4439704"
                           y3="1.99625"
                           yFract="0.44508285"
                           z3="8.59488"
                           zFract="0.3919756"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08033"
                           xFract="0.95230831"
                           y3="2.00965"
                           yFract="0.44807051"
                           z3="8.76136"
                           zFract="0.39219333"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35002"
                           xFract="0.95417906"
                           y3="4.20299"
                           yFract="0.93709644"
                           z3="8.90792"
                           zFract="0.39177675"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 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="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06745"
                           xFract="0.13910871"
                           y3="0.60561"
                           yFract="0.13502649"
                           z3="5.3863"
                           zFract="0.24987026"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35876"
                           xFract="0.13895753"
                           y3="2.85479"
                           yFract="0.63650248"
                           z3="5.46456"
                           zFract="0.24607772"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65125"
                           xFract="0.63842911"
                           y3="0.60744"
                           yFract="0.1354345"
                           z3="5.5427"
                           zFract="0.24978582"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9416"
                           xFract="0.63861765"
                           y3="2.85189"
                           yFract="0.6358559"
                           z3="5.69983"
                           zFract="0.24972263"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23044"
                           xFract="0.28987775"
                           y3="1.27254"
                           yFract="0.28372485"
                           z3="7.58688"
                           zFract="0.34915704"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52549"
                           xFract="0.29110822"
                           y3="3.51579"
                           yFract="0.78387869"
                           z3="7.7461"
                           zFract="0.34918084"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81086"
                           xFract="0.78904558"
                           y3="1.26986"
                           yFract="0.28312732"
                           z3="7.90453"
                           zFract="0.35669275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10504"
                           xFract="0.78921824"
                           y3="3.52112"
                           yFract="0.78506707"
                           z3="7.90163"
                           zFract="0.34906179"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44332"
                           xFract="0.44375263"
                           y3="1.99835"
                           yFract="0.44555107"
                           z3="8.59614"
                           zFract="0.39203127"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08002"
                           xFract="0.95240608"
                           y3="2.00823"
                           yFract="0.44775391"
                           z3="8.76029"
                           zFract="0.39214615"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34763"
                           xFract="0.95360483"
                           y3="4.2040"
                           yFract="0.93732163"
                           z3="8.91264"
                           zFract="0.39200451"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06763"
                           xFract="0.13913019"
                           y3="0.60573"
                           yFract="0.13505324"
                           z3="5.38652"
                           zFract="0.24987992"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35859"
                           xFract="0.13893133"
                           y3="2.85473"
                           yFract="0.6364891"
                           z3="5.46467"
                           zFract="0.2460835"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65157"
                           xFract="0.63852762"
                           y3="0.60711"
                           yFract="0.13536093"
                           z3="5.54284"
                           zFract="0.24979205"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94122"
                           xFract="0.6385564"
                           y3="2.85178"
                           yFract="0.63583137"
                           z3="5.70038"
                           zFract="0.24974985"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23074"
                           xFract="0.28997129"
                           y3="1.27222"
                           yFract="0.2836535"
                           z3="7.58728"
                           zFract="0.34917557"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5252"
                           xFract="0.2910888"
                           y3="3.51546"
                           yFract="0.78380512"
                           z3="7.74631"
                           zFract="0.34919213"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81014"
                           xFract="0.78880865"
                           y3="1.27074"
                           yFract="0.28332352"
                           z3="7.90495"
                           zFract="0.35671316"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10505"
                           xFract="0.78923906"
                           y3="3.52095"
                           yFract="0.78502916"
                           z3="7.90242"
                           zFract="0.3490993"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44335"
                           xFract="0.44366736"
                           y3="1.99917"
                           yFract="0.44573389"
                           z3="8.59663"
                           zFract="0.39205292"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07989"
                           xFract="0.95244204"
                           y3="2.00768"
                           yFract="0.44763128"
                           z3="8.75987"
                           zFract="0.39212764"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3467"
                           xFract="0.95338061"
                           y3="4.2044"
                           yFract="0.93741082"
                           z3="8.91449"
                           zFract="0.39209375"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06847"
                           xFract="0.13925815"
                           y3="0.60604"
                           yFract="0.13512236"
                           z3="5.38723"
                           zFract="0.24991045"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35817"
                           xFract="0.13898007"
                           y3="2.85356"
                           yFract="0.63622824"
                           z3="5.46604"
                           zFract="0.24615126"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65097"
                           xFract="0.63843939"
                           y3="0.60686"
                           yFract="0.13530519"
                           z3="5.54394"
                           zFract="0.24984606"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94051"
                           xFract="0.63842025"
                           y3="2.85177"
                           yFract="0.63582914"
                           z3="5.70253"
                           zFract="0.24985328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23147"
                           xFract="0.29022015"
                           y3="1.27125"
                           yFract="0.28343723"
                           z3="7.58805"
                           zFract="0.34921139"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52243"
                           xFract="0.29036448"
                           y3="3.51716"
                           yFract="0.78418415"
                           z3="7.74721"
                           zFract="0.34923972"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80893"
                           xFract="0.78863359"
                           y3="1.27021"
                           yFract="0.28320535"
                           z3="7.90502"
                           zFract="0.35672084"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10613"
                           xFract="0.7894945"
                           y3="3.52053"
                           yFract="0.78493552"
                           z3="7.90511"
                           zFract="0.34922371"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44277"
                           xFract="0.44324537"
                           y3="2.00196"
                           yFract="0.44635595"
                           z3="8.59943"
                           zFract="0.39218195"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07917"
                           xFract="0.9524139"
                           y3="2.00668"
                           yFract="0.44740832"
                           z3="8.75955"
                           zFract="0.3921163"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34447"
                           xFract="0.9528562"
                           y3="4.20524"
                           yFract="0.9375981"
                           z3="8.91793"
                           zFract="0.39226098"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">0.000 -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="19">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="19">-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="19">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">-32.48135956</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-32.44917077</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-32.47062996</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5629</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1270588E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.33686918"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.33686744"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.83686841"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.8368686"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.48686589"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.48686608"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.98686705"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.98686724"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06847"
                        xFract="0.13925815"
                        y3="0.60604"
                        yFract="0.13512236"
                        z3="5.38723"
                        zFract="0.24991045"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35817"
                        xFract="0.13898007"
                        y3="2.85356"
                        yFract="0.63622824"
                        z3="5.46604"
                        zFract="0.24615126"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65097"
                        xFract="0.63843939"
                        y3="0.60686"
                        yFract="0.13530519"
                        z3="5.54394"
                        zFract="0.24984606"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94051"
                        xFract="0.63842025"
                        y3="2.85177"
                        yFract="0.63582914"
                        z3="5.70253"
                        zFract="0.24985328"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23147"
                        xFract="0.29022015"
                        y3="1.27125"
                        yFract="0.28343723"
                        z3="7.58805"
                        zFract="0.34921139"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52243"
                        xFract="0.29036448"
                        y3="3.51716"
                        yFract="0.78418415"
                        z3="7.74721"
                        zFract="0.34923972"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80893"
                        xFract="0.78863359"
                        y3="1.27021"
                        yFract="0.28320535"
                        z3="7.90502"
                        zFract="0.35672084"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10613"
                        xFract="0.7894945"
                        y3="3.52053"
                        yFract="0.78493552"
                        z3="7.90511"
                        zFract="0.34922371"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.44277"
                        xFract="0.44324537"
                        y3="2.00196"
                        yFract="0.44635595"
                        z3="8.59943"
                        zFract="0.39218195"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.07917"
                        xFract="0.9524139"
                        y3="2.00668"
                        yFract="0.44740832"
                        z3="8.75955"
                        zFract="0.3921163"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.34447"
                        xFract="0.9528562"
                        y3="4.20524"
                        yFract="0.9375981"
                        z3="8.91793"
                        zFract="0.39226098"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H3Cu16">
                  <atomArray count="3 16" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
