<?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">2025-04-15T20:43:45.000</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">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">177.9260</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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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61042"
                           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="8.74223"
                           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="4.94325"
                           xFract="0.63813589"
                           y3="2.8591"
                           yFract="0.63746343"
                           z3="5.69327"
                           zFract="0.24939653"/>
                     <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="4.82077"
                           xFract="0.78837373"
                           y3="1.29316"
                           yFract="0.28832227"
                           z3="7.72989"
                           zFract="0.34839104"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65743"
                           xFract="0.6382245"
                           y3="0.62004"
                           yFract="0.13824379"
                           z3="5.4585"
                           zFract="0.24577695"/>
                     <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="6.10678"
                           xFract="0.78833406"
                           y3="3.53211"
                           yFract="0.78751739"
                           z3="7.88741"
                           zFract="0.34836795"/>
                     <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="2.35339"
                           xFract="0.13744623"
                           y3="2.85905"
                           yFract="0.63745229"
                           z3="5.53496"
                           zFract="0.24940543"/>
                     <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="2.23013"
                           xFract="0.28753993"
                           y3="1.29305"
                           yFract="0.28829775"
                           z3="7.57087"
                           zFract="0.34836882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06691"
                           xFract="0.13745056"
                           y3="0.6196"
                           yFract="0.13814569"
                           z3="5.37678"
                           zFract="0.24939959"/>
                     <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="3.51016"
                           xFract="0.28671955"
                           y3="3.52862"
                           yFract="0.78673926"
                           z3="7.88483"
                           zFract="0.35574471"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.31832"
                           xFract="0.94127685"
                           y3="4.26398"
                           yFract="0.95069474"
                           z3="8.8954"
                           zFract="0.39117605"/>
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                           id="a18"
                           x3="3.46828"
                           xFract="0.45072052"
                           y3="1.97906"
                           yFract="0.44125018"
                           z3="8.57904"
                           zFract="0.39118521"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78029"
                           xFract="0.45065297"
                           y3="4.26352"
                           yFract="0.95059218"
                           z3="8.74094"
                           zFract="0.39121761"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
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                     <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">
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                     <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="4.94369"
                           xFract="0.63826427"
                           y3="2.85871"
                           yFract="0.63737648"
                           z3="5.69353"
                           zFract="0.24940817"/>
                     <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="4.81844"
                           xFract="0.78806654"
                           y3="1.29187"
                           yFract="0.28803466"
                           z3="7.73306"
                           zFract="0.34854938"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65737"
                           xFract="0.63821734"
                           y3="0.6200"
                           yFract="0.13823487"
                           z3="5.45921"
                           zFract="0.24581066"/>
                     <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="6.10633"
                           xFract="0.78799162"
                           y3="3.53441"
                           yFract="0.7880302"
                           z3="7.89089"
                           zFract="0.34852949"/>
                     <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="2.35278"
                           xFract="0.13736828"
                           y3="2.85869"
                           yFract="0.63737202"
                           z3="5.53506"
                           zFract="0.24941251"/>
                     <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="2.23194"
                           xFract="0.28805756"
                           y3="1.29154"
                           yFract="0.28796108"
                           z3="7.57437"
                           zFract="0.34853114"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06679"
                           xFract="0.13736294"
                           y3="0.62018"
                           yFract="0.13827501"
                           z3="5.37702"
                           zFract="0.24941029"/>
                     <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="3.51041"
                           xFract="0.28676011"
                           y3="3.52869"
                           yFract="0.78675487"
                           z3="7.88482"
                           zFract="0.3557434"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.31891"
                           xFract="0.94140313"
                           y3="4.26387"
                           yFract="0.95067022"
                           z3="8.89179"
                           zFract="0.39100432"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46848"
                           xFract="0.45069366"
                           y3="1.97965"
                           yFract="0.44138172"
                           z3="8.57538"
                           zFract="0.39101108"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78013"
                           xFract="0.45063092"
                           y3="4.26344"
                           yFract="0.95057434"
                           z3="8.73707"
                           zFract="0.39103573"/>
                  </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.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="4.94458"
                           xFract="0.63852296"
                           y3="2.85793"
                           yFract="0.63720257"
                           z3="5.69405"
                           zFract="0.24943142"/>
                     <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="4.81376"
                           xFract="0.78745052"
                           y3="1.28927"
                           yFract="0.28745496"
                           z3="7.73939"
                           zFract="0.34886568"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65725"
                           xFract="0.63820303"
                           y3="0.61992"
                           yFract="0.13821704"
                           z3="5.46062"
                           zFract="0.24587762"/>
                     <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="6.10542"
                           xFract="0.78730481"
                           y3="3.53901"
                           yFract="0.78905581"
                           z3="7.89785"
                           zFract="0.34885259"/>
                     <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="2.35154"
                           xFract="0.13720741"
                           y3="2.85798"
                           yFract="0.63721372"
                           z3="5.53527"
                           zFract="0.24942717"/>
                     <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="2.23556"
                           xFract="0.28909504"
                           y3="1.2885"
                           yFract="0.28728328"
                           z3="7.58138"
                           zFract="0.34885629"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06656"
                           xFract="0.13719075"
                           y3="0.62133"
                           yFract="0.13853141"
                           z3="5.3775"
                           zFract="0.24943166"/>
                     <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="3.51091"
                           xFract="0.28684012"
                           y3="3.52884"
                           yFract="0.78678831"
                           z3="7.88482"
                           zFract="0.35574171"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32009"
                           xFract="0.9416568"
                           y3="4.26364"
                           yFract="0.95061894"
                           z3="8.88457"
                           zFract="0.39066088"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46887"
                           xFract="0.450638"
                           y3="1.98083"
                           yFract="0.44164482"
                           z3="8.56806"
                           zFract="0.39066285"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77981"
                           xFract="0.45058794"
                           y3="4.26327"
                           yFract="0.95053644"
                           z3="8.72933"
                           zFract="0.390672"/>
                  </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="4.94473"
                           xFract="0.63856639"
                           y3="2.8578"
                           yFract="0.63717359"
                           z3="5.69413"
                           zFract="0.24943498"/>
                     <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="4.81298"
                           xFract="0.78734748"
                           y3="1.28884"
                           yFract="0.28735909"
                           z3="7.74045"
                           zFract="0.34891863"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65723"
                           xFract="0.63820027"
                           y3="0.61991"
                           yFract="0.13821481"
                           z3="5.46086"
                           zFract="0.24588901"/>
                     <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="6.10527"
                           xFract="0.78719029"
                           y3="3.53978"
                           yFract="0.78922749"
                           z3="7.89902"
                           zFract="0.3489069"/>
                     <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="2.35134"
                           xFract="0.13718207"
                           y3="2.85786"
                           yFract="0.63718696"
                           z3="5.53531"
                           zFract="0.24942984"/>
                     <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="2.23617"
                           xFract="0.28926962"
                           y3="1.28799"
                           yFract="0.28716957"
                           z3="7.58256"
                           zFract="0.34891102"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06653"
                           xFract="0.13716274"
                           y3="0.62153"
                           yFract="0.138576"
                           z3="5.37758"
                           zFract="0.24943519"/>
                     <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="3.51099"
                           xFract="0.28685336"
                           y3="3.52886"
                           yFract="0.78679277"
                           z3="7.88481"
                           zFract="0.35574097"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32029"
                           xFract="0.94169991"
                           y3="4.2636"
                           yFract="0.95061002"
                           z3="8.88335"
                           zFract="0.39060285"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46894"
                           xFract="0.45063043"
                           y3="1.98102"
                           yFract="0.44168718"
                           z3="8.56683"
                           zFract="0.39060434"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77976"
                           xFract="0.4505816"
                           y3="4.26324"
                           yFract="0.95052975"
                           z3="8.72803"
                           zFract="0.3906109"/>
                  </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="4.94502"
                           xFract="0.63865689"
                           y3="2.85749"
                           yFract="0.63710447"
                           z3="5.69506"
                           zFract="0.24947851"/>
                     <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="4.8139"
                           xFract="0.78746981"
                           y3="1.28934"
                           yFract="0.28747057"
                           z3="7.74162"
                           zFract="0.34897031"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65714"
                           xFract="0.63818842"
                           y3="0.61986"
                           yFract="0.13820366"
                           z3="5.46144"
                           zFract="0.2459167"/>
                     <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="6.10524"
                           xFract="0.78733442"
                           y3="3.53843"
                           yFract="0.78892649"
                           z3="7.89998"
                           zFract="0.34895451"/>
                     <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="2.35077"
                           xFract="0.13710852"
                           y3="2.85753"
                           yFract="0.63711339"
                           z3="5.53619"
                           zFract="0.24947353"/>
                     <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="2.23495"
                           xFract="0.28896379"
                           y3="1.28862"
                           yFract="0.28731004"
                           z3="7.5835"
                           zFract="0.34895781"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06641"
                           xFract="0.13709512"
                           y3="0.62193"
                           yFract="0.13866519"
                           z3="5.37851"
                           zFract="0.24947871"/>
                     <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="3.5110"
                           xFract="0.28685085"
                           y3="3.5289"
                           yFract="0.78680169"
                           z3="7.88249"
                           zFract="0.35563149"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.3210"
                           xFract="0.94187493"
                           y3="4.26326"
                           yFract="0.95053421"
                           z3="8.88188"
                           zFract="0.39053206"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.4690"
                           xFract="0.4505554"
                           y3="1.9818"
                           yFract="0.44186109"
                           z3="8.56537"
                           zFract="0.39053402"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77928"
                           xFract="0.45051879"
                           y3="4.26297"
                           yFract="0.95046955"
                           z3="8.72655"
                           zFract="0.39054296"/>
                  </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="4.94589"
                           xFract="0.63892615"
                           y3="2.85658"
                           yFract="0.63690158"
                           z3="5.69784"
                           zFract="0.24960859"/>
                     <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="4.81666"
                           xFract="0.78783459"
                           y3="1.29086"
                           yFract="0.28780947"
                           z3="7.74513"
                           zFract="0.3491253"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65688"
                           xFract="0.63815704"
                           y3="0.61969"
                           yFract="0.13816576"
                           z3="5.4632"
                           zFract="0.24600072"/>
                     <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="6.10516"
                           xFract="0.78776987"
                           y3="3.53437"
                           yFract="0.78802128"
                           z3="7.90283"
                           zFract="0.3490959"/>
                     <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="2.34909"
                           xFract="0.13689146"
                           y3="2.85656"
                           yFract="0.63689712"
                           z3="5.53884"
                           zFract="0.24960494"/>
                     <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="2.23131"
                           xFract="0.28804905"
                           y3="1.29052"
                           yFract="0.28773366"
                           z3="7.58634"
                           zFract="0.34909904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06605"
                           xFract="0.13689224"
                           y3="0.62313"
                           yFract="0.13893274"
                           z3="5.38131"
                           zFract="0.24960977"/>
                     <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="3.51102"
                           xFract="0.2868425"
                           y3="3.52901"
                           yFract="0.78682622"
                           z3="7.87553"
                           zFract="0.35530309"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32313"
                           xFract="0.9423989"
                           y3="4.26225"
                           yFract="0.95030902"
                           z3="8.87747"
                           zFract="0.39031967"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46917"
                           xFract="0.45033061"
                           y3="1.98412"
                           yFract="0.44237835"
                           z3="8.5610"
                           zFract="0.39032361"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77784"
                           xFract="0.45033036"
                           y3="4.26216"
                           yFract="0.95028896"
                           z3="8.72211"
                           zFract="0.39033912"/>
                  </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="4.94763"
                           xFract="0.6394669"
                           y3="2.85474"
                           yFract="0.63649133"
                           z3="5.7034"
                           zFract="0.2498688"/>
                     <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="4.82219"
                           xFract="0.78856829"
                           y3="1.29388"
                           yFract="0.28848281"
                           z3="7.75216"
                           zFract="0.34943576"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65634"
                           xFract="0.63808929"
                           y3="0.61936"
                           yFract="0.13809218"
                           z3="5.4667"
                           zFract="0.24616785"/>
                     <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="6.10498"
                           xFract="0.78863801"
                           y3="3.52624"
                           yFract="0.78620862"
                           z3="7.90854"
                           zFract="0.34937922"/>
                     <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="2.34572"
                           xFract="0.13645762"
                           y3="2.8546"
                           yFract="0.63646012"
                           z3="5.54413"
                           zFract="0.24986736"/>
                     <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="2.22403"
                           xFract="0.28621958"
                           y3="1.29432"
                           yFract="0.28858091"
                           z3="7.59201"
                           zFract="0.34938104"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06534"
                           xFract="0.13648732"
                           y3="0.62554"
                           yFract="0.13947007"
                           z3="5.3869"
                           zFract="0.24987136"/>
                     <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="3.51107"
                           xFract="0.28682885"
                           y3="3.52922"
                           yFract="0.78687304"
                           z3="7.86161"
                           zFract="0.35464627"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32738"
                           xFract="0.943446"
                           y3="4.26022"
                           yFract="0.94985641"
                           z3="8.86865"
                           zFract="0.38989494"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46951"
                           xFract="0.44988101"
                           y3="1.98876"
                           yFract="0.44341289"
                           z3="8.55226"
                           zFract="0.38990279"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77496"
                           xFract="0.44995238"
                           y3="4.26055"
                           yFract="0.94992999"
                           z3="8.71322"
                           zFract="0.38993096"/>
                  </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 a16" 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 a16" 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="4.94665"
                           xFract="0.63916193"
                           y3="2.85578"
                           yFract="0.63672321"
                           z3="5.70026"
                           zFract="0.24972184"/>
                     <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="4.81907"
                           xFract="0.78815391"
                           y3="1.29218"
                           yFract="0.28810377"
                           z3="7.7482"
                           zFract="0.34926089"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65665"
                           xFract="0.63812812"
                           y3="0.61955"
                           yFract="0.13813454"
                           z3="5.46472"
                           zFract="0.24607329"/>
                     <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="6.10508"
                           xFract="0.78814867"
                           y3="3.53082"
                           yFract="0.78722977"
                           z3="7.90532"
                           zFract="0.34921946"/>
                     <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="2.34762"
                           xFract="0.13670167"
                           y3="2.85571"
                           yFract="0.6367076"
                           z3="5.54114"
                           zFract="0.24971905"/>
                     <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="2.22814"
                           xFract="0.28725183"
                           y3="1.29218"
                           yFract="0.28810377"
                           z3="7.58881"
                           zFract="0.34922188"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06574"
                           xFract="0.1367157"
                           y3="0.62418"
                           yFract="0.13916685"
                           z3="5.38375"
                           zFract="0.24972395"/>
                     <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="3.51104"
                           xFract="0.28683637"
                           y3="3.5291"
                           yFract="0.78684628"
                           z3="7.86947"
                           zFract="0.35501715"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32498"
                           xFract="0.94285429"
                           y3="4.26137"
                           yFract="0.95011282"
                           z3="8.87362"
                           zFract="0.39013427"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46932"
                           xFract="0.45013526"
                           y3="1.98614"
                           yFract="0.44282873"
                           z3="8.55719"
                           zFract="0.39014017"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77659"
                           xFract="0.45016644"
                           y3="4.26146"
                           yFract="0.95013288"
                           z3="8.71823"
                           zFract="0.39016096"/>
                  </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 a16" 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 a16" 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="4.94593"
                           xFract="0.63899497"
                           y3="2.85603"
                           yFract="0.63677895"
                           z3="5.69979"
                           zFract="0.24970134"/>
                     <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="4.81861"
                           xFract="0.78808608"
                           y3="1.29199"
                           yFract="0.28806141"
                           z3="7.74809"
                           zFract="0.34925735"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65644"
                           xFract="0.63810085"
                           y3="0.61943"
                           yFract="0.13810779"
                           z3="5.46557"
                           zFract="0.24611417"/>
                     <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="6.10478"
                           xFract="0.78807291"
                           y3="3.53098"
                           yFract="0.78726545"
                           z3="7.90551"
                           zFract="0.34922902"/>
                     <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="2.34819"
                           xFract="0.13677632"
                           y3="2.85603"
                           yFract="0.63677895"
                           z3="5.54059"
                           zFract="0.24969093"/>
                     <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="2.22819"
                           xFract="0.28729371"
                           y3="1.29189"
                           yFract="0.28803912"
                           z3="7.58901"
                           zFract="0.34923165"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06561"
                           xFract="0.13677386"
                           y3="0.62343"
                           yFract="0.13899963"
                           z3="5.38326"
                           zFract="0.24970248"/>
                     <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="3.51157"
                           xFract="0.28691552"
                           y3="3.52931"
                           yFract="0.7868931"
                           z3="7.86526"
                           zFract="0.35481677"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32571"
                           xFract="0.94305428"
                           y3="4.26084"
                           yFract="0.94999465"
                           z3="8.87325"
                           zFract="0.39011561"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46924"
                           xFract="0.45001873"
                           y3="1.98705"
                           yFract="0.44303162"
                           z3="8.55676"
                           zFract="0.3901186"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77576"
                           xFract="0.45005929"
                           y3="4.26098"
                           yFract="0.95002586"
                           z3="8.71745"
                           zFract="0.39012738"/>
                  </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 a16" 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 a16" 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="4.94395"
                           xFract="0.63853443"
                           y3="2.85673"
                           yFract="0.63693502"
                           z3="5.6985"
                           zFract="0.24964506"/>
                     <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="4.81736"
                           xFract="0.78789884"
                           y3="1.2915"
                           yFract="0.28795216"
                           z3="7.74778"
                           zFract="0.34924716"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65588"
                           xFract="0.63802924"
                           y3="0.6191"
                           yFract="0.13803421"
                           z3="5.46788"
                           zFract="0.24622525"/>
                     <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="6.10396"
                           xFract="0.78786551"
                           y3="3.53142"
                           yFract="0.78736355"
                           z3="7.90602"
                           zFract="0.34925469"/>
                     <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="2.34975"
                           xFract="0.13698018"
                           y3="2.85691"
                           yFract="0.63697515"
                           z3="5.53908"
                           zFract="0.24961377"/>
                     <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="2.22834"
                           xFract="0.28741045"
                           y3="1.2911"
                           yFract="0.28786298"
                           z3="7.58956"
                           zFract="0.34925846"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06525"
                           xFract="0.13693416"
                           y3="0.62136"
                           yFract="0.1385381"
                           z3="5.38191"
                           zFract="0.24964332"/>
                     <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="3.5130"
                           xFract="0.28712867"
                           y3="3.52988"
                           yFract="0.78702019"
                           z3="7.85373"
                           zFract="0.35426806"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32771"
                           xFract="0.94359976"
                           y3="4.25941"
                           yFract="0.94967582"
                           z3="8.87224"
                           zFract="0.3900646"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46901"
                           xFract="0.44969772"
                           y3="1.98954"
                           yFract="0.44358679"
                           z3="8.55556"
                           zFract="0.39005853"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.7735"
                           xFract="0.44976896"
                           y3="4.25966"
                           yFract="0.94973156"
                           z3="8.71529"
                           zFract="0.39003426"/>
                  </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 a16" 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 a16" 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="4.94509"
                           xFract="0.63882924"
                           y3="2.85606"
                           yFract="0.63678564"
                           z3="5.69677"
                           zFract="0.24956132"/>
                     <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="4.81641"
                           xFract="0.78780625"
                           y3="1.29068"
                           yFract="0.28776934"
                           z3="7.74705"
                           zFract="0.34921685"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65561"
                           xFract="0.63799592"
                           y3="0.61893"
                           yFract="0.13799631"
                           z3="5.46737"
                           zFract="0.24620227"/>
                     <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="6.10459"
                           xFract="0.78793622"
                           y3="3.53188"
                           yFract="0.78746611"
                           z3="7.90539"
                           zFract="0.3492224"/>
                     <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="2.34854"
                           xFract="0.136824"
                           y3="2.85621"
                           yFract="0.63681908"
                           z3="5.53741"
                           zFract="0.24953969"/>
                     <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="2.22878"
                           xFract="0.28747663"
                           y3="1.29127"
                           yFract="0.28790088"
                           z3="7.58885"
                           zFract="0.34922343"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06523"
                           xFract="0.13678591"
                           y3="0.62266"
                           yFract="0.13882795"
                           z3="5.38025"
                           zFract="0.24956294"/>
                     <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="3.51185"
                           xFract="0.28694521"
                           y3="3.52953"
                           yFract="0.78694216"
                           z3="7.84928"
                           zFract="0.35406215"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.32948"
                           xFract="0.94407745"
                           y3="4.25819"
                           yFract="0.94940381"
                           z3="8.87136"
                           zFract="0.39002004"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46881"
                           xFract="0.44942804"
                           y3="1.99162"
                           yFract="0.44405055"
                           z3="8.55485"
                           zFract="0.39002216"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.7717"
                           xFract="0.44953426"
                           y3="4.25864"
                           yFract="0.94950414"
                           z3="8.71474"
                           zFract="0.39001523"/>
                  </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 a16" 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 a16" 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="4.94582"
                           xFract="0.63901813"
                           y3="2.85563"
                           yFract="0.63668977"
                           z3="5.69566"
                           zFract="0.2495076"/>
                     <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="4.8158"
                           xFract="0.78774718"
                           y3="1.29015"
                           yFract="0.28765117"
                           z3="7.74657"
                           zFract="0.34919686"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65544"
                           xFract="0.63797527"
                           y3="0.61882"
                           yFract="0.13797178"
                           z3="5.46704"
                           zFract="0.24618738"/>
                     <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="6.10499"
                           xFract="0.78798023"
                           y3="3.53218"
                           yFract="0.787533"
                           z3="7.90498"
                           zFract="0.34920142"/>
                     <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="2.34776"
                           xFract="0.13672318"
                           y3="2.85576"
                           yFract="0.63671875"
                           z3="5.53634"
                           zFract="0.24949224"/>
                     <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="2.22906"
                           xFract="0.28751855"
                           y3="1.29138"
                           yFract="0.28792541"
                           z3="7.5884"
                           zFract="0.34920123"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06522"
                           xFract="0.13669069"
                           y3="0.6235"
                           yFract="0.13901523"
                           z3="5.37918"
                           zFract="0.24951111"/>
                     <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="3.5111"
                           xFract="0.28682465"
                           y3="3.52931"
                           yFract="0.7868931"
                           z3="7.84641"
                           zFract="0.35392936"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.33063"
                           xFract="0.94438641"
                           y3="4.25741"
                           yFract="0.9492299"
                           z3="8.8708"
                           zFract="0.38999162"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46869"
                           xFract="0.44925602"
                           y3="1.99296"
                           yFract="0.44434932"
                           z3="8.5544"
                           zFract="0.38999905"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77055"
                           xFract="0.44938523"
                           y3="4.25798"
                           yFract="0.94935698"
                           z3="8.71439"
                           zFract="0.39000314"/>
                  </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 a16" 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 a16" 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="4.94616"
                           xFract="0.63912051"
                           y3="2.8553"
                           yFract="0.63661619"
                           z3="5.6950"
                           zFract="0.24947605"/>
                     <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="4.81579"
                           xFract="0.78771081"
                           y3="1.29046"
                           yFract="0.28772028"
                           z3="7.74558"
                           zFract="0.34914969"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="3.65529"
                           xFract="0.63795627"
                           y3="0.61873"
                           yFract="0.13795172"
                           z3="5.4658"
                           zFract="0.2461295"/>
                     <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="6.10372"
                           xFract="0.78773359"
                           y3="3.53219"
                           yFract="0.78753523"
                           z3="7.90394"
                           zFract="0.34915603"/>
                     <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="2.34742"
                           xFract="0.13668077"
                           y3="2.85555"
                           yFract="0.63667193"
                           z3="5.53552"
                           zFract="0.24945491"/>
                     <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="2.22872"
                           xFract="0.2875561"
                           y3="1.29045"
                           yFract="0.28771805"
                           z3="7.58746"
                           zFract="0.34915944"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06512"
                           xFract="0.13662249"
                           y3="0.62394"
                           yFract="0.13911333"
                           z3="5.37842"
                           zFract="0.24947483"/>
                     <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="3.51207"
                           xFract="0.28699108"
                           y3="3.5295"
                           yFract="0.78693547"
                           z3="7.84507"
                           zFract="0.35386306"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.33135"
                           xFract="0.94459113"
                           y3="4.25682"
                           yFract="0.94909835"
                           z3="8.87022"
                           zFract="0.38996318"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46855"
                           xFract="0.44911789"
                           y3="1.99396"
                           yFract="0.44457227"
                           z3="8.5536"
                           zFract="0.38996006"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.7692"
                           xFract="0.44921308"
                           y3="4.25718"
                           yFract="0.94917862"
                           z3="8.71278"
                           zFract="0.38993246"/>
                  </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 a16" 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 a16" 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 dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="19">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="19">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="19">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-23.01420630</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-22.98860587</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-23.00567282</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-9.5994</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.7665520E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042"
                        xFract="0.33686725"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.27381"
                        zFract="0.05000387"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="4.94616"
                        xFract="0.63912051"
                        y3="2.8553"
                        yFract="0.63661619"
                        z3="5.6950"
                        zFract="0.24947605"/>
                  <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="4.81579"
                        xFract="0.78771081"
                        y3="1.29046"
                        yFract="0.28772028"
                        z3="7.74558"
                        zFract="0.34914969"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.65529"
                        xFract="0.63795627"
                        y3="0.61873"
                        yFract="0.13795172"
                        z3="5.4658"
                        zFract="0.2461295"/>
                  <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="6.10372"
                        xFract="0.78773359"
                        y3="3.53219"
                        yFract="0.78753523"
                        z3="7.90394"
                        zFract="0.34915603"/>
                  <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="2.34742"
                        xFract="0.13668077"
                        y3="2.85555"
                        yFract="0.63667193"
                        z3="5.53552"
                        zFract="0.24945491"/>
                  <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="2.22872"
                        xFract="0.2875561"
                        y3="1.29045"
                        yFract="0.28771805"
                        z3="7.58746"
                        zFract="0.34915944"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.06512"
                        xFract="0.13662249"
                        y3="0.62394"
                        yFract="0.13911333"
                        z3="5.37842"
                        zFract="0.24947483"/>
                  <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="3.51207"
                        xFract="0.28699108"
                        y3="3.5295"
                        yFract="0.78693547"
                        z3="7.84507"
                        zFract="0.35386306"/>
                  <atom elementType="H"
                        id="a17"
                        x3="7.33135"
                        xFract="0.94459113"
                        y3="4.25682"
                        yFract="0.94909835"
                        z3="8.87022"
                        zFract="0.38996318"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.46855"
                        xFract="0.44911789"
                        y3="1.99396"
                        yFract="0.44457227"
                        z3="8.5536"
                        zFract="0.38996006"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.7692"
                        xFract="0.44921308"
                        y3="4.25718"
                        yFract="0.94917862"
                        z3="8.71278"
                        zFract="0.38993246"/>
               </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 a16" 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 a16" 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>
