<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-16T16:39:21.000</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="2.61042197"
                        xFract="0.3368675"
                        y3="1.51089116"
                        yFract="0.3368675"
                        z3="1.27381295"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="4.94309861"
                        xFract="0.63809205"
                        y3="2.85923117"
                        yFract="0.63749268"
                        z3="5.69318417"
                        zFract="0.2493927"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="7.64734087"
                        xFract="0.9868675"
                        y3="4.42621916"
                        yFract="0.9868675"
                        z3="3.80624235"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497497"
                        xFract="0.8368675"
                        y3="3.75345116"
                        yFract="0.8368675"
                        z3="1.59036695"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="4.82155064"
                        xFract="0.78847608"
                        y3="1.29359728"
                        yFract="0.28841977"
                        z3="7.72883623"
                        zFract="0.34833837"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.65744992"
                        xFract="0.63822702"
                        y3="0.62005196"
                        yFract="0.13824646"
                        z3="5.45826949"
                        zFract="0.245766"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905187"
                        xFract="0.9868675"
                        y3="2.18365916"
                        yFract="0.4868675"
                        z3="3.64796535"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="6.10693438"
                        xFract="0.78844926"
                        y3="3.53134152"
                        yFract="0.78734605"
                        z3="7.88624777"
                        zFract="0.34831399"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="5.19668597"
                        xFract="0.8368675"
                        y3="1.51089116"
                        yFract="0.3368675"
                        z3="1.43208995"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35359992"
                        xFract="0.13747342"
                        y3="2.85917057"
                        yFract="0.63747917"
                        z3="5.53492551"
                        zFract="0.249403"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.06107687"
                        xFract="0.4868675"
                        y3="4.42621916"
                        yFract="0.9868675"
                        z3="3.64796535"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.89871097"
                        xFract="0.3368675"
                        y3="3.75345116"
                        yFract="0.8368675"
                        z3="1.43208995"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22952289"
                        xFract="0.28736604"
                        y3="1.29355893"
                        yFract="0.28841122"
                        z3="7.56970375"
                        zFract="0.34831473"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.06694485"
                        xFract="0.13747841"
                        y3="0.61940987"
                        yFract="0.1381033"
                        z3="5.37670387"
                        zFract="0.24939622"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="3.77278787"
                        xFract="0.4868675"
                        y3="2.18365916"
                        yFract="0.4868675"
                        z3="3.48968835"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="3.51007171"
                        xFract="0.28670539"
                        y3="3.52859384"
                        yFract="0.78673343"
                        z3="7.88482851"
                        zFract="0.35574494"/>
                  <atom elementType="H"
                        id="a17"
                        x3="7.31812182"
                        xFract="0.94123402"
                        y3="4.26402063"
                        yFract="0.9507038"
                        z3="8.89660778"
                        zFract="0.3912335"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.46821552"
                        xFract="0.45072959"
                        y3="1.97886607"
                        yFract="0.44120694"
                        z3="8.58026292"
                        zFract="0.39124338"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.78033928"
                        xFract="0.45065899"
                        y3="4.26355157"
                        yFract="0.95059922"
                        z3="8.74222796"
                        zFract="0.39127814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" 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="2.61042197"
                        xFract="0.3368675"
                        y3="1.51089116"
                        yFract="0.3368675"
                        z3="1.27381295"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="4.94309859"
                        xFract="0.63809205"
                        y3="2.85923116"
                        yFract="0.63749268"
                        z3="5.6931841"
                        zFract="0.2493927"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="7.64734087"
                        xFract="0.9868675"
                        y3="4.42621916"
                        yFract="0.9868675"
                        z3="3.80624235"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497497"
                        xFract="0.8368675"
                        y3="3.75345116"
                        yFract="0.8368675"
                        z3="1.59036695"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="4.82155061"
                        xFract="0.78847608"
                        y3="1.29359728"
                        yFract="0.28841977"
                        z3="7.72883618"
                        zFract="0.34833837"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.65744991"
                        xFract="0.63822702"
                        y3="0.62005196"
                        yFract="0.13824646"
                        z3="5.45826953"
                        zFract="0.245766"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905187"
                        xFract="0.9868675"
                        y3="2.18365916"
                        yFract="0.4868675"
                        z3="3.64796535"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="6.10693438"
                        xFract="0.78844926"
                        y3="3.53134152"
                        yFract="0.78734605"
                        z3="7.88624783"
                        zFract="0.34831399"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="5.19668597"
                        xFract="0.8368675"
                        y3="1.51089116"
                        yFract="0.3368675"
                        z3="1.43208995"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3535999"
                        xFract="0.13747342"
                        y3="2.85917057"
                        yFract="0.63747917"
                        z3="5.53492547"
                        zFract="0.249403"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.06107687"
                        xFract="0.4868675"
                        y3="4.42621916"
                        yFract="0.9868675"
                        z3="3.64796535"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.89871097"
                        xFract="0.3368675"
                        y3="3.75345116"
                        yFract="0.8368675"
                        z3="1.43208995"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22952286"
                        xFract="0.28736604"
                        y3="1.29355891"
                        yFract="0.28841122"
                        z3="7.56970372"
                        zFract="0.34831473"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.06694487"
                        xFract="0.13747841"
                        y3="0.61940987"
                        yFract="0.1381033"
                        z3="5.3767038"
                        zFract="0.24939622"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="3.77278787"
                        xFract="0.4868675"
                        y3="2.18365916"
                        yFract="0.4868675"
                        z3="3.48968835"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="3.51007171"
                        xFract="0.28670539"
                        y3="3.52859386"
                        yFract="0.78673343"
                        z3="7.88482858"
                        zFract="0.35574494"/>
                  <atom elementType="H"
                        id="a17"
                        x3="7.31812181"
                        xFract="0.94123402"
                        y3="4.26402062"
                        yFract="0.9507038"
                        z3="8.89660778"
                        zFract="0.3912335"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.46821551"
                        xFract="0.45072959"
                        y3="1.97886608"
                        yFract="0.44120694"
                        z3="8.580263"
                        zFract="0.39124338"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.78033931"
                        xFract="0.45065899"
                        y3="4.26355159"
                        yFract="0.95059922"
                        z3="8.7422279"
                        zFract="0.39127814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" 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">0.0200</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>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48497"
                           xFract="0.83686667"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.82155"
                           xFract="0.78847565"
                           y3="1.2936"
                           yFract="0.28842038"
                           z3="7.72884"
                           zFract="0.34833855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65745"
                           xFract="0.63822725"
                           y3="0.62005"
                           yFract="0.13824602"
                           z3="5.45827"
                           zFract="0.24576603"/>
                     <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="6.10693"
                           xFract="0.78844858"
                           y3="3.53134"
                           yFract="0.78734571"
                           z3="7.88625"
                           zFract="0.34831411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.1374735"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.53493"
                           zFract="0.24940321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06108"
                           xFract="0.48686801"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22952"
                           xFract="0.28736536"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.5697"
                           zFract="0.34831456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06694"
                           xFract="0.13747746"
                           y3="0.61941"
                           yFract="0.13810333"
                           z3="5.3767"
                           zFract="0.24939605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77279"
                           xFract="0.48686782"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.15000407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.51007"
                           xFract="0.28670549"
                           y3="3.52859"
                           yFract="0.78673257"
                           z3="7.88483"
                           zFract="0.35574502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.31812"
                           xFract="0.94123374"
                           y3="4.26402"
                           yFract="0.95070366"
                           z3="8.89661"
                           zFract="0.39123361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46822"
                           xFract="0.45073002"
                           y3="1.97887"
                           yFract="0.44120782"
                           z3="8.58026"
                           zFract="0.39124322"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78034"
                           xFract="0.4506593"
                           y3="4.26355"
                           yFract="0.95059887"
                           z3="8.74223"
                           zFract="0.39127824"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" 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="2.61042"
                           xFract="0.33686725"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.9431"
                           xFract="0.63809245"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.69318"
                           zFract="0.2493925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48497"
                           xFract="0.83686667"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.82155"
                           xFract="0.78847565"
                           y3="1.2936"
                           yFract="0.28842038"
                           z3="7.72884"
                           zFract="0.34833855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65745"
                           xFract="0.63822725"
                           y3="0.62005"
                           yFract="0.13824602"
                           z3="5.45827"
                           zFract="0.24576603"/>
                     <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="6.10693"
                           xFract="0.78844858"
                           y3="3.53134"
                           yFract="0.78734571"
                           z3="7.88625"
                           zFract="0.34831411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.1374735"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.53493"
                           zFract="0.24940321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06108"
                           xFract="0.48686801"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22952"
                           xFract="0.28736536"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.5697"
                           zFract="0.34831456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06694"
                           xFract="0.13747746"
                           y3="0.61941"
                           yFract="0.13810333"
                           z3="5.3767"
                           zFract="0.24939605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77279"
                           xFract="0.48686782"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.15000407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.51007"
                           xFract="0.28670549"
                           y3="3.52859"
                           yFract="0.78673257"
                           z3="7.88483"
                           zFract="0.35574502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.33812"
                           xFract="0.94510032"
                           y3="4.26402"
                           yFract="0.95070366"
                           z3="8.89661"
                           zFract="0.3911759"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46822"
                           xFract="0.45073002"
                           y3="1.97887"
                           yFract="0.44120782"
                           z3="8.58026"
                           zFract="0.39124322"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78034"
                           xFract="0.4506593"
                           y3="4.26355"
                           yFract="0.95059887"
                           z3="8.74223"
                           zFract="0.39127824"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" 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="2.61042"
                           xFract="0.33686725"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.9431"
                           xFract="0.63809245"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.69318"
                           zFract="0.2493925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48497"
                           xFract="0.83686667"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.82155"
                           xFract="0.78847565"
                           y3="1.2936"
                           yFract="0.28842038"
                           z3="7.72884"
                           zFract="0.34833855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65745"
                           xFract="0.63822725"
                           y3="0.62005"
                           yFract="0.13824602"
                           z3="5.45827"
                           zFract="0.24576603"/>
                     <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="6.10693"
                           xFract="0.78844858"
                           y3="3.53134"
                           yFract="0.78734571"
                           z3="7.88625"
                           zFract="0.34831411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.1374735"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.53493"
                           zFract="0.24940321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06108"
                           xFract="0.48686801"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22952"
                           xFract="0.28736536"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.5697"
                           zFract="0.34831456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06694"
                           xFract="0.13747746"
                           y3="0.61941"
                           yFract="0.13810333"
                           z3="5.3767"
                           zFract="0.24939605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77279"
                           xFract="0.48686782"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.15000407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.51007"
                           xFract="0.28670549"
                           y3="3.52859"
                           yFract="0.78673257"
                           z3="7.88483"
                           zFract="0.35574502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.29812"
                           xFract="0.93736716"
                           y3="4.26402"
                           yFract="0.95070366"
                           z3="8.89661"
                           zFract="0.39129132"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46822"
                           xFract="0.45073002"
                           y3="1.97887"
                           yFract="0.44120782"
                           z3="8.58026"
                           zFract="0.39124322"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78034"
                           xFract="0.4506593"
                           y3="4.26355"
                           yFract="0.95059887"
                           z3="8.74223"
                           zFract="0.39127824"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
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                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" 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="2.61042"
                           xFract="0.33686725"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.9431"
                           xFract="0.63809245"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.69318"
                           zFract="0.2493925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48497"
                           xFract="0.83686667"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.82155"
                           xFract="0.78847565"
                           y3="1.2936"
                           yFract="0.28842038"
                           z3="7.72884"
                           zFract="0.34833855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65745"
                           xFract="0.63822725"
                           y3="0.62005"
                           yFract="0.13824602"
                           z3="5.45827"
                           zFract="0.24576603"/>
                     <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="6.10693"
                           xFract="0.78844858"
                           y3="3.53134"
                           yFract="0.78734571"
                           z3="7.88625"
                           zFract="0.34831411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.1374735"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.53493"
                           zFract="0.24940321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06108"
                           xFract="0.48686801"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22952"
                           xFract="0.28736536"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.5697"
                           zFract="0.34831456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06694"
                           xFract="0.13747746"
                           y3="0.61941"
                           yFract="0.13810333"
                           z3="5.3767"
                           zFract="0.24939605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77279"
                           xFract="0.48686782"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.15000407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.51007"
                           xFract="0.28670549"
                           y3="3.52859"
                           yFract="0.78673257"
                           z3="7.88483"
                           zFract="0.35574502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.31812"
                           xFract="0.93901249"
                           y3="4.28402"
                           yFract="0.95516285"
                           z3="8.89661"
                           zFract="0.39120021"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46822"
                           xFract="0.45073002"
                           y3="1.97887"
                           yFract="0.44120782"
                           z3="8.58026"
                           zFract="0.39124322"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78034"
                           xFract="0.4506593"
                           y3="4.26355"
                           yFract="0.95059887"
                           z3="8.74223"
                           zFract="0.39127824"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" 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="2.61042"
                           xFract="0.33686725"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.9431"
                           xFract="0.63809245"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.69318"
                           zFract="0.2493925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48497"
                           xFract="0.83686667"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.82155"
                           xFract="0.78847565"
                           y3="1.2936"
                           yFract="0.28842038"
                           z3="7.72884"
                           zFract="0.34833855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65745"
                           xFract="0.63822725"
                           y3="0.62005"
                           yFract="0.13824602"
                           z3="5.45827"
                           zFract="0.24576603"/>
                     <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="6.10693"
                           xFract="0.78844858"
                           y3="3.53134"
                           yFract="0.78734571"
                           z3="7.88625"
                           zFract="0.34831411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.1374735"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.53493"
                           zFract="0.24940321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06108"
                           xFract="0.48686801"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22952"
                           xFract="0.28736536"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.5697"
                           zFract="0.34831456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06694"
                           xFract="0.13747746"
                           y3="0.61941"
                           yFract="0.13810333"
                           z3="5.3767"
                           zFract="0.24939605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77279"
                           xFract="0.48686782"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.15000407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.51007"
                           xFract="0.28670549"
                           y3="3.52859"
                           yFract="0.78673257"
                           z3="7.88483"
                           zFract="0.35574502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.31812"
                           xFract="0.94345498"
                           y3="4.24402"
                           yFract="0.94624447"
                           z3="8.89661"
                           zFract="0.39126701"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46822"
                           xFract="0.45073002"
                           y3="1.97887"
                           yFract="0.44120782"
                           z3="8.58026"
                           zFract="0.39124322"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78034"
                           xFract="0.4506593"
                           y3="4.26355"
                           yFract="0.95059887"
                           z3="8.74223"
                           zFract="0.39127824"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" 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="2.61042"
                           xFract="0.33686725"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.9431"
                           xFract="0.63809245"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.69318"
                           zFract="0.2493925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48497"
                           xFract="0.83686667"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.82155"
                           xFract="0.78847565"
                           y3="1.2936"
                           yFract="0.28842038"
                           z3="7.72884"
                           zFract="0.34833855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65745"
                           xFract="0.63822725"
                           y3="0.62005"
                           yFract="0.13824602"
                           z3="5.45827"
                           zFract="0.24576603"/>
                     <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="6.10693"
                           xFract="0.78844858"
                           y3="3.53134"
                           yFract="0.78734571"
                           z3="7.88625"
                           zFract="0.34831411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.1374735"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.53493"
                           zFract="0.24940321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06108"
                           xFract="0.48686801"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22952"
                           xFract="0.28736536"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.5697"
                           zFract="0.34831456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06694"
                           xFract="0.13747746"
                           y3="0.61941"
                           yFract="0.13810333"
                           z3="5.3767"
                           zFract="0.24939605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77279"
                           xFract="0.48686782"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.15000407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.51007"
                           xFract="0.28670549"
                           y3="3.52859"
                           yFract="0.78673257"
                           z3="7.88483"
                           zFract="0.35574502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.31812"
                           xFract="0.94123374"
                           y3="4.26402"
                           yFract="0.95070366"
                           z3="8.91661"
                           zFract="0.3921766"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46822"
                           xFract="0.45073002"
                           y3="1.97887"
                           yFract="0.44120782"
                           z3="8.58026"
                           zFract="0.39124322"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78034"
                           xFract="0.4506593"
                           y3="4.26355"
                           yFract="0.95059887"
                           z3="8.74223"
                           zFract="0.39127824"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" 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="2.61042"
                           xFract="0.33686725"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.9431"
                           xFract="0.63809245"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.69318"
                           zFract="0.2493925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48497"
                           xFract="0.83686667"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.82155"
                           xFract="0.78847565"
                           y3="1.2936"
                           yFract="0.28842038"
                           z3="7.72884"
                           zFract="0.34833855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65745"
                           xFract="0.63822725"
                           y3="0.62005"
                           yFract="0.13824602"
                           z3="5.45827"
                           zFract="0.24576603"/>
                     <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="6.10693"
                           xFract="0.78844858"
                           y3="3.53134"
                           yFract="0.78734571"
                           z3="7.88625"
                           zFract="0.34831411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.1374735"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.53493"
                           zFract="0.24940321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06108"
                           xFract="0.48686801"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22952"
                           xFract="0.28736536"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.5697"
                           zFract="0.34831456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06694"
                           xFract="0.13747746"
                           y3="0.61941"
                           yFract="0.13810333"
                           z3="5.3767"
                           zFract="0.24939605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77279"
                           xFract="0.48686782"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.15000407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.51007"
                           xFract="0.28670549"
                           y3="3.52859"
                           yFract="0.78673257"
                           z3="7.88483"
                           zFract="0.35574502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.31812"
                           xFract="0.94123374"
                           y3="4.26402"
                           yFract="0.95070366"
                           z3="8.87661"
                           zFract="0.39029062"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46822"
                           xFract="0.45073002"
                           y3="1.97887"
                           yFract="0.44120782"
                           z3="8.58026"
                           zFract="0.39124322"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78034"
                           xFract="0.4506593"
                           y3="4.26355"
                           yFract="0.95059887"
                           z3="8.74223"
                           zFract="0.39127824"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" 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="2.61042"
                           xFract="0.33686725"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.9431"
                           xFract="0.63809245"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.69318"
                           zFract="0.2493925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48497"
                           xFract="0.83686667"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.82155"
                           xFract="0.78847565"
                           y3="1.2936"
                           yFract="0.28842038"
                           z3="7.72884"
                           zFract="0.34833855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65745"
                           xFract="0.63822725"
                           y3="0.62005"
                           yFract="0.13824602"
                           z3="5.45827"
                           zFract="0.24576603"/>
                     <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="6.10693"
                           xFract="0.78844858"
                           y3="3.53134"
                           yFract="0.78734571"
                           z3="7.88625"
                           zFract="0.34831411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.1374735"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.53493"
                           zFract="0.24940321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06108"
                           xFract="0.48686801"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22952"
                           xFract="0.28736536"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.5697"
                           zFract="0.34831456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06694"
                           xFract="0.13747746"
                           y3="0.61941"
                           yFract="0.13810333"
                           z3="5.3767"
                           zFract="0.24939605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77279"
                           xFract="0.48686782"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.15000407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.51007"
                           xFract="0.28670549"
                           y3="3.52859"
                           yFract="0.78673257"
                           z3="7.88483"
                           zFract="0.35574502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.31812"
                           xFract="0.94123374"
                           y3="4.26402"
                           yFract="0.95070366"
                           z3="8.89661"
                           zFract="0.39123361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.48822"
                           xFract="0.4545966"
                           y3="1.97887"
                           yFract="0.44120782"
                           z3="8.58026"
                           zFract="0.39118551"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78034"
                           xFract="0.4506593"
                           y3="4.26355"
                           yFract="0.95059887"
                           z3="8.74223"
                           zFract="0.39127824"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" 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="2.61042"
                           xFract="0.33686725"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.9431"
                           xFract="0.63809245"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.69318"
                           zFract="0.2493925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48497"
                           xFract="0.83686667"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.82155"
                           xFract="0.78847565"
                           y3="1.2936"
                           yFract="0.28842038"
                           z3="7.72884"
                           zFract="0.34833855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65745"
                           xFract="0.63822725"
                           y3="0.62005"
                           yFract="0.13824602"
                           z3="5.45827"
                           zFract="0.24576603"/>
                     <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="6.10693"
                           xFract="0.78844858"
                           y3="3.53134"
                           yFract="0.78734571"
                           z3="7.88625"
                           zFract="0.34831411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.1374735"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.53493"
                           zFract="0.24940321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06108"
                           xFract="0.48686801"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22952"
                           xFract="0.28736536"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.5697"
                           zFract="0.34831456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06694"
                           xFract="0.13747746"
                           y3="0.61941"
                           yFract="0.13810333"
                           z3="5.3767"
                           zFract="0.24939605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77279"
                           xFract="0.48686782"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.15000407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.51007"
                           xFract="0.28670549"
                           y3="3.52859"
                           yFract="0.78673257"
                           z3="7.88483"
                           zFract="0.35574502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.31812"
                           xFract="0.94123374"
                           y3="4.26402"
                           yFract="0.95070366"
                           z3="8.89661"
                           zFract="0.39123361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.44822"
                           xFract="0.44686344"
                           y3="1.97887"
                           yFract="0.44120782"
                           z3="8.58026"
                           zFract="0.39130093"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78034"
                           xFract="0.4506593"
                           y3="4.26355"
                           yFract="0.95059887"
                           z3="8.74223"
                           zFract="0.39127824"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" 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="2.61042"
                           xFract="0.33686725"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.9431"
                           xFract="0.63809245"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.69318"
                           zFract="0.2493925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48497"
                           xFract="0.83686667"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.82155"
                           xFract="0.78847565"
                           y3="1.2936"
                           yFract="0.28842038"
                           z3="7.72884"
                           zFract="0.34833855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65745"
                           xFract="0.63822725"
                           y3="0.62005"
                           yFract="0.13824602"
                           z3="5.45827"
                           zFract="0.24576603"/>
                     <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="6.10693"
                           xFract="0.78844858"
                           y3="3.53134"
                           yFract="0.78734571"
                           z3="7.88625"
                           zFract="0.34831411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.1374735"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.53493"
                           zFract="0.24940321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06108"
                           xFract="0.48686801"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22952"
                           xFract="0.28736536"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.5697"
                           zFract="0.34831456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06694"
                           xFract="0.13747746"
                           y3="0.61941"
                           yFract="0.13810333"
                           z3="5.3767"
                           zFract="0.24939605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77279"
                           xFract="0.48686782"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.15000407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.51007"
                           xFract="0.28670549"
                           y3="3.52859"
                           yFract="0.78673257"
                           z3="7.88483"
                           zFract="0.35574502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.31812"
                           xFract="0.94123374"
                           y3="4.26402"
                           yFract="0.95070366"
                           z3="8.89661"
                           zFract="0.39123361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46822"
                           xFract="0.44850878"
                           y3="1.99887"
                           yFract="0.44566701"
                           z3="8.58026"
                           zFract="0.39120982"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78034"
                           xFract="0.4506593"
                           y3="4.26355"
                           yFract="0.95059887"
                           z3="8.74223"
                           zFract="0.39127824"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" 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="2.61042"
                           xFract="0.33686725"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.9431"
                           xFract="0.63809245"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.69318"
                           zFract="0.2493925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48497"
                           xFract="0.83686667"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.82155"
                           xFract="0.78847565"
                           y3="1.2936"
                           yFract="0.28842038"
                           z3="7.72884"
                           zFract="0.34833855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65745"
                           xFract="0.63822725"
                           y3="0.62005"
                           yFract="0.13824602"
                           z3="5.45827"
                           zFract="0.24576603"/>
                     <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="6.10693"
                           xFract="0.78844858"
                           y3="3.53134"
                           yFract="0.78734571"
                           z3="7.88625"
                           zFract="0.34831411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.1374735"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.53493"
                           zFract="0.24940321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06108"
                           xFract="0.48686801"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22952"
                           xFract="0.28736536"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.5697"
                           zFract="0.34831456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06694"
                           xFract="0.13747746"
                           y3="0.61941"
                           yFract="0.13810333"
                           z3="5.3767"
                           zFract="0.24939605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77279"
                           xFract="0.48686782"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.15000407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.51007"
                           xFract="0.28670549"
                           y3="3.52859"
                           yFract="0.78673257"
                           z3="7.88483"
                           zFract="0.35574502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.31812"
                           xFract="0.94123374"
                           y3="4.26402"
                           yFract="0.95070366"
                           z3="8.89661"
                           zFract="0.39123361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46822"
                           xFract="0.45295126"
                           y3="1.95887"
                           yFract="0.43674863"
                           z3="8.58026"
                           zFract="0.39127663"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78034"
                           xFract="0.4506593"
                           y3="4.26355"
                           yFract="0.95059887"
                           z3="8.74223"
                           zFract="0.39127824"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
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                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" 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="2.61042"
                           xFract="0.33686725"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.9431"
                           xFract="0.63809245"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.69318"
                           zFract="0.2493925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48497"
                           xFract="0.83686667"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.82155"
                           xFract="0.78847565"
                           y3="1.2936"
                           yFract="0.28842038"
                           z3="7.72884"
                           zFract="0.34833855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65745"
                           xFract="0.63822725"
                           y3="0.62005"
                           yFract="0.13824602"
                           z3="5.45827"
                           zFract="0.24576603"/>
                     <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="6.10693"
                           xFract="0.78844858"
                           y3="3.53134"
                           yFract="0.78734571"
                           z3="7.88625"
                           zFract="0.34831411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.1374735"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.53493"
                           zFract="0.24940321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06108"
                           xFract="0.48686801"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22952"
                           xFract="0.28736536"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.5697"
                           zFract="0.34831456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06694"
                           xFract="0.13747746"
                           y3="0.61941"
                           yFract="0.13810333"
                           z3="5.3767"
                           zFract="0.24939605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77279"
                           xFract="0.48686782"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.15000407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.51007"
                           xFract="0.28670549"
                           y3="3.52859"
                           yFract="0.78673257"
                           z3="7.88483"
                           zFract="0.35574502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.31812"
                           xFract="0.94123374"
                           y3="4.26402"
                           yFract="0.95070366"
                           z3="8.89661"
                           zFract="0.39123361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46822"
                           xFract="0.45073002"
                           y3="1.97887"
                           yFract="0.44120782"
                           z3="8.60026"
                           zFract="0.39218621"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78034"
                           xFract="0.4506593"
                           y3="4.26355"
                           yFract="0.95059887"
                           z3="8.74223"
                           zFract="0.39127824"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" 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="2.61042"
                           xFract="0.33686725"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.9431"
                           xFract="0.63809245"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.69318"
                           zFract="0.2493925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48497"
                           xFract="0.83686667"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.82155"
                           xFract="0.78847565"
                           y3="1.2936"
                           yFract="0.28842038"
                           z3="7.72884"
                           zFract="0.34833855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65745"
                           xFract="0.63822725"
                           y3="0.62005"
                           yFract="0.13824602"
                           z3="5.45827"
                           zFract="0.24576603"/>
                     <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="6.10693"
                           xFract="0.78844858"
                           y3="3.53134"
                           yFract="0.78734571"
                           z3="7.88625"
                           zFract="0.34831411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.1374735"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.53493"
                           zFract="0.24940321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06108"
                           xFract="0.48686801"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22952"
                           xFract="0.28736536"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.5697"
                           zFract="0.34831456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06694"
                           xFract="0.13747746"
                           y3="0.61941"
                           yFract="0.13810333"
                           z3="5.3767"
                           zFract="0.24939605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77279"
                           xFract="0.48686782"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.15000407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.51007"
                           xFract="0.28670549"
                           y3="3.52859"
                           yFract="0.78673257"
                           z3="7.88483"
                           zFract="0.35574502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.31812"
                           xFract="0.94123374"
                           y3="4.26402"
                           yFract="0.95070366"
                           z3="8.89661"
                           zFract="0.39123361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46822"
                           xFract="0.45073002"
                           y3="1.97887"
                           yFract="0.44120782"
                           z3="8.56026"
                           zFract="0.39030023"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78034"
                           xFract="0.4506593"
                           y3="4.26355"
                           yFract="0.95059887"
                           z3="8.74223"
                           zFract="0.39127824"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" 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="2.61042"
                           xFract="0.33686725"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.9431"
                           xFract="0.63809245"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.69318"
                           zFract="0.2493925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48497"
                           xFract="0.83686667"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.82155"
                           xFract="0.78847565"
                           y3="1.2936"
                           yFract="0.28842038"
                           z3="7.72884"
                           zFract="0.34833855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65745"
                           xFract="0.63822725"
                           y3="0.62005"
                           yFract="0.13824602"
                           z3="5.45827"
                           zFract="0.24576603"/>
                     <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="6.10693"
                           xFract="0.78844858"
                           y3="3.53134"
                           yFract="0.78734571"
                           z3="7.88625"
                           zFract="0.34831411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.1374735"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.53493"
                           zFract="0.24940321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06108"
                           xFract="0.48686801"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22952"
                           xFract="0.28736536"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.5697"
                           zFract="0.34831456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06694"
                           xFract="0.13747746"
                           y3="0.61941"
                           yFract="0.13810333"
                           z3="5.3767"
                           zFract="0.24939605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77279"
                           xFract="0.48686782"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.15000407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.51007"
                           xFract="0.28670549"
                           y3="3.52859"
                           yFract="0.78673257"
                           z3="7.88483"
                           zFract="0.35574502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.31812"
                           xFract="0.94123374"
                           y3="4.26402"
                           yFract="0.95070366"
                           z3="8.89661"
                           zFract="0.39123361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46822"
                           xFract="0.45073002"
                           y3="1.97887"
                           yFract="0.44120782"
                           z3="8.58026"
                           zFract="0.39124322"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.80034"
                           xFract="0.45452589"
                           y3="4.26355"
                           yFract="0.95059887"
                           z3="8.74223"
                           zFract="0.39122053"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" 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="2.61042"
                           xFract="0.33686725"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.9431"
                           xFract="0.63809245"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.69318"
                           zFract="0.2493925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48497"
                           xFract="0.83686667"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.82155"
                           xFract="0.78847565"
                           y3="1.2936"
                           yFract="0.28842038"
                           z3="7.72884"
                           zFract="0.34833855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65745"
                           xFract="0.63822725"
                           y3="0.62005"
                           yFract="0.13824602"
                           z3="5.45827"
                           zFract="0.24576603"/>
                     <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="6.10693"
                           xFract="0.78844858"
                           y3="3.53134"
                           yFract="0.78734571"
                           z3="7.88625"
                           zFract="0.34831411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.1374735"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.53493"
                           zFract="0.24940321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06108"
                           xFract="0.48686801"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22952"
                           xFract="0.28736536"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.5697"
                           zFract="0.34831456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06694"
                           xFract="0.13747746"
                           y3="0.61941"
                           yFract="0.13810333"
                           z3="5.3767"
                           zFract="0.24939605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77279"
                           xFract="0.48686782"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.15000407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.51007"
                           xFract="0.28670549"
                           y3="3.52859"
                           yFract="0.78673257"
                           z3="7.88483"
                           zFract="0.35574502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.31812"
                           xFract="0.94123374"
                           y3="4.26402"
                           yFract="0.95070366"
                           z3="8.89661"
                           zFract="0.39123361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46822"
                           xFract="0.45073002"
                           y3="1.97887"
                           yFract="0.44120782"
                           z3="8.58026"
                           zFract="0.39124322"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76034"
                           xFract="0.44679272"
                           y3="4.26355"
                           yFract="0.95059887"
                           z3="8.74223"
                           zFract="0.39133595"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" 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="2.61042"
                           xFract="0.33686725"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.9431"
                           xFract="0.63809245"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.69318"
                           zFract="0.2493925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48497"
                           xFract="0.83686667"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.82155"
                           xFract="0.78847565"
                           y3="1.2936"
                           yFract="0.28842038"
                           z3="7.72884"
                           zFract="0.34833855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65745"
                           xFract="0.63822725"
                           y3="0.62005"
                           yFract="0.13824602"
                           z3="5.45827"
                           zFract="0.24576603"/>
                     <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="6.10693"
                           xFract="0.78844858"
                           y3="3.53134"
                           yFract="0.78734571"
                           z3="7.88625"
                           zFract="0.34831411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.1374735"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.53493"
                           zFract="0.24940321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06108"
                           xFract="0.48686801"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22952"
                           xFract="0.28736536"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.5697"
                           zFract="0.34831456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06694"
                           xFract="0.13747746"
                           y3="0.61941"
                           yFract="0.13810333"
                           z3="5.3767"
                           zFract="0.24939605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77279"
                           xFract="0.48686782"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.15000407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.51007"
                           xFract="0.28670549"
                           y3="3.52859"
                           yFract="0.78673257"
                           z3="7.88483"
                           zFract="0.35574502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.31812"
                           xFract="0.94123374"
                           y3="4.26402"
                           yFract="0.95070366"
                           z3="8.89661"
                           zFract="0.39123361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46822"
                           xFract="0.45073002"
                           y3="1.97887"
                           yFract="0.44120782"
                           z3="8.58026"
                           zFract="0.39124322"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78034"
                           xFract="0.44843806"
                           y3="4.28355"
                           yFract="0.95505806"
                           z3="8.74223"
                           zFract="0.39124483"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" 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="2.61042"
                           xFract="0.33686725"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.9431"
                           xFract="0.63809245"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.69318"
                           zFract="0.2493925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48497"
                           xFract="0.83686667"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.82155"
                           xFract="0.78847565"
                           y3="1.2936"
                           yFract="0.28842038"
                           z3="7.72884"
                           zFract="0.34833855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65745"
                           xFract="0.63822725"
                           y3="0.62005"
                           yFract="0.13824602"
                           z3="5.45827"
                           zFract="0.24576603"/>
                     <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="6.10693"
                           xFract="0.78844858"
                           y3="3.53134"
                           yFract="0.78734571"
                           z3="7.88625"
                           zFract="0.34831411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.1374735"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.53493"
                           zFract="0.24940321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06108"
                           xFract="0.48686801"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22952"
                           xFract="0.28736536"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.5697"
                           zFract="0.34831456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06694"
                           xFract="0.13747746"
                           y3="0.61941"
                           yFract="0.13810333"
                           z3="5.3767"
                           zFract="0.24939605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77279"
                           xFract="0.48686782"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.15000407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.51007"
                           xFract="0.28670549"
                           y3="3.52859"
                           yFract="0.78673257"
                           z3="7.88483"
                           zFract="0.35574502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.31812"
                           xFract="0.94123374"
                           y3="4.26402"
                           yFract="0.95070366"
                           z3="8.89661"
                           zFract="0.39123361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46822"
                           xFract="0.45073002"
                           y3="1.97887"
                           yFract="0.44120782"
                           z3="8.58026"
                           zFract="0.39124322"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78034"
                           xFract="0.45288055"
                           y3="4.24355"
                           yFract="0.94613968"
                           z3="8.74223"
                           zFract="0.39131164"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" 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="2.61042"
                           xFract="0.33686725"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.9431"
                           xFract="0.63809245"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.69318"
                           zFract="0.2493925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48497"
                           xFract="0.83686667"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.82155"
                           xFract="0.78847565"
                           y3="1.2936"
                           yFract="0.28842038"
                           z3="7.72884"
                           zFract="0.34833855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65745"
                           xFract="0.63822725"
                           y3="0.62005"
                           yFract="0.13824602"
                           z3="5.45827"
                           zFract="0.24576603"/>
                     <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="6.10693"
                           xFract="0.78844858"
                           y3="3.53134"
                           yFract="0.78734571"
                           z3="7.88625"
                           zFract="0.34831411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.1374735"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.53493"
                           zFract="0.24940321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06108"
                           xFract="0.48686801"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22952"
                           xFract="0.28736536"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.5697"
                           zFract="0.34831456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06694"
                           xFract="0.13747746"
                           y3="0.61941"
                           yFract="0.13810333"
                           z3="5.3767"
                           zFract="0.24939605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77279"
                           xFract="0.48686782"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.15000407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.51007"
                           xFract="0.28670549"
                           y3="3.52859"
                           yFract="0.78673257"
                           z3="7.88483"
                           zFract="0.35574502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.31812"
                           xFract="0.94123374"
                           y3="4.26402"
                           yFract="0.95070366"
                           z3="8.89661"
                           zFract="0.39123361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46822"
                           xFract="0.45073002"
                           y3="1.97887"
                           yFract="0.44120782"
                           z3="8.58026"
                           zFract="0.39124322"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78034"
                           xFract="0.4506593"
                           y3="4.26355"
                           yFract="0.95059887"
                           z3="8.76223"
                           zFract="0.39222123"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" 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="2.61042"
                           xFract="0.33686725"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="4.9431"
                           xFract="0.63809245"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.69318"
                           zFract="0.2493925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48497"
                           xFract="0.83686667"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.82155"
                           xFract="0.78847565"
                           y3="1.2936"
                           yFract="0.28842038"
                           z3="7.72884"
                           zFract="0.34833855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65745"
                           xFract="0.63822725"
                           y3="0.62005"
                           yFract="0.13824602"
                           z3="5.45827"
                           zFract="0.24576603"/>
                     <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="6.10693"
                           xFract="0.78844858"
                           y3="3.53134"
                           yFract="0.78734571"
                           z3="7.88625"
                           zFract="0.34831411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.1374735"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.53493"
                           zFract="0.24940321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="5.06108"
                           xFract="0.48686801"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22952"
                           xFract="0.28736536"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.5697"
                           zFract="0.34831456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06694"
                           xFract="0.13747746"
                           y3="0.61941"
                           yFract="0.13810333"
                           z3="5.3767"
                           zFract="0.24939605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77279"
                           xFract="0.48686782"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.15000407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.51007"
                           xFract="0.28670549"
                           y3="3.52859"
                           yFract="0.78673257"
                           z3="7.88483"
                           zFract="0.35574502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.31812"
                           xFract="0.94123374"
                           y3="4.26402"
                           yFract="0.95070366"
                           z3="8.89661"
                           zFract="0.39123361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46822"
                           xFract="0.45073002"
                           y3="1.97887"
                           yFract="0.44120782"
                           z3="8.58026"
                           zFract="0.39124322"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78034"
                           xFract="0.4506593"
                           y3="4.26355"
                           yFract="0.95059887"
                           z3="8.72223"
                           zFract="0.39033524"/>
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                     <bond atomRefs2="a13 a16" 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:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="9">1 2 3 4 5 6 7 8 9</array>
                     <array dataType="xsd:string" dictRef="v:freqtype" size="9">f f f f f f f f f</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="9">1223.415544 1083.749578 1083.513594 1032.588459 976.227004 975.348551 902.688335 901.151495 748.236516</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="513">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.493055 -0.275219 -0.132036 0.005758 0.561393 -0.131122 -0.472515 -0.270508 -0.186773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.628813 0.194745 0.216526 0.193513 0.582901 -0.194595 0.104848 -0.304703 -0.029325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.114305 0.396800 0.123130 0.257027 -0.404631 0.159030 -0.605602 -0.314327 -0.306085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.093586 0.101470 -0.563670 0.042218 -0.135204 -0.559164 0.159615 0.090067 -0.544891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.107703 0.156350 0.592805 -0.219264 -0.016250 -0.577087 -0.236246 0.418095 -0.023465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.216476 -0.380726 0.282186 -0.423974 0.002553 0.321156 0.074211 0.023798 -0.663010 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.216613 -0.382950 0.373454 0.393794 -0.308408 -0.290370 0.348855 -0.454765 -0.062809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.388213 -0.393901 -0.175860 -0.425129 -0.260113 -0.291821 -0.327864 -0.304259 0.359979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.289093 0.497369 0.036844 -0.575357 -0.003589 -0.036595 0.288081 -0.502308 0.000080</array>
                     <array dataType="xsd:double" dictRef="cc:coords" size="57">2.610422 1.510891 1.273813 4.943099 2.859231 5.693184 7.647341 4.426219 3.806242 6.484975 3.753451 1.590367 4.821551 1.293597 7.728836 3.657450 0.620052 5.458270 6.359052 2.183659 3.647965 6.106934 3.531342 7.886248 5.196686 1.510891 1.432090 2.353600 2.859171 5.534925 5.061077 4.426219 3.647965 3.898711 3.753451 1.432090 2.229523 1.293559 7.569704 1.066945 0.619410 5.376704 3.772788 2.183659 3.489688 3.510072 3.528594 7.884829 7.318122 4.264021 8.896608 3.468216 1.978866 8.580263 4.780339 4.263552 8.742228</array>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-32.46586338</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-32.43386532</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-32.45519736</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.6572</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.3347653E-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="2.61042"
                        xFract="0.33686725"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.27381"
                        zFract="0.05000387"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="4.9431"
                        xFract="0.63809245"
                        y3="2.85923"
                        yFract="0.63749242"
                        z3="5.69318"
                        zFract="0.2493925"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="7.64734"
                        xFract="0.98686724"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497"
                        xFract="0.83686667"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.59037"
                        zFract="0.05000416"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="4.82155"
                        xFract="0.78847565"
                        y3="1.2936"
                        yFract="0.28842038"
                        z3="7.72884"
                        zFract="0.34833855"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.65745"
                        xFract="0.63822725"
                        y3="0.62005"
                        yFract="0.13824602"
                        z3="5.45827"
                        zFract="0.24576603"/>
                  <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="6.10693"
                        xFract="0.78844858"
                        y3="3.53134"
                        yFract="0.78734571"
                        z3="7.88625"
                        zFract="0.34831411"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="5.19669"
                        xFract="0.83686841"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3536"
                        xFract="0.1374735"
                        y3="2.85917"
                        yFract="0.63747904"
                        z3="5.53493"
                        zFract="0.24940321"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.06108"
                        xFract="0.48686801"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.64797"
                        zFract="0.15000421"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.89871"
                        xFract="0.33686744"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22952"
                        xFract="0.28736536"
                        y3="1.29356"
                        yFract="0.28841146"
                        z3="7.5697"
                        zFract="0.34831456"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.06694"
                        xFract="0.13747746"
                        y3="0.61941"
                        yFract="0.13810333"
                        z3="5.3767"
                        zFract="0.24939605"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="3.77279"
                        xFract="0.48686782"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.48969"
                        zFract="0.15000407"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="3.51007"
                        xFract="0.28670549"
                        y3="3.52859"
                        yFract="0.78673257"
                        z3="7.88483"
                        zFract="0.35574502"/>
                  <atom elementType="H"
                        id="a17"
                        x3="7.31812"
                        xFract="0.94123374"
                        y3="4.26402"
                        yFract="0.95070366"
                        z3="8.89661"
                        zFract="0.39123361"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.46822"
                        xFract="0.45073002"
                        y3="1.97887"
                        yFract="0.44120782"
                        z3="8.58026"
                        zFract="0.39124322"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.78034"
                        xFract="0.4506593"
                        y3="4.26355"
                        yFract="0.95059887"
                        z3="8.72223"
                        zFract="0.39033524"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" 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>
