<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-30T12:44:18.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05840174"
                        xFract="0.13573319"
                        y3="0.62025254"
                        yFract="0.13829118"
                        z3="5.3473627"
                        zFract="0.24803604"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34900442"
                        xFract="0.13318315"
                        y3="2.88980049"
                        yFract="0.6443084"
                        z3="5.52936099"
                        zFract="0.24910274"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65455327"
                        xFract="0.63778908"
                        y3="0.61895288"
                        yFract="0.13800141"
                        z3="5.50973475"
                        zFract="0.24820276"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93429044"
                        xFract="0.63990698"
                        y3="2.82755698"
                        yFract="0.63043062"
                        z3="5.73010399"
                        zFract="0.25121177"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22993405"
                        xFract="0.27994758"
                        y3="1.36107017"
                        yFract="0.30346349"
                        z3="7.46546737"
                        zFract="0.34328609"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.53708496"
                        xFract="0.29483985"
                        y3="3.50237419"
                        yFract="0.78088751"
                        z3="7.82246036"
                        zFract="0.35277015"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80241002"
                        xFract="0.79074815"
                        y3="1.23982105"
                        yFract="0.27642985"
                        z3="7.81471708"
                        zFract="0.35253266"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.06117884"
                        xFract="0.78308758"
                        y3="3.49996994"
                        yFract="0.78035146"
                        z3="7.99233221"
                        zFract="0.35350025"/>
                  <atom elementType="I"
                        id="a17"
                        x3="4.70057283"
                        xFract="0.66593585"
                        y3="2.18635539"
                        yFract="0.48746865"
                        z3="10.27901303"
                        zFract="0.46743624"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.34049254"
                        xFract="0.96182552"
                        y3="4.11755688"
                        yFract="0.91804832"
                        z3="8.87812491"
                        zFract="0.3905421"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.75302502"
                        xFract="0.42300925"
                        y3="4.46496208"
                        yFract="0.9955056"
                        z3="8.62794281"
                        zFract="0.38563208"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H2Cu16I">
                  <atomArray count="2 16 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05840175"
                        xFract="0.13573319"
                        y3="0.62025256"
                        yFract="0.13829118"
                        z3="5.34736264"
                        zFract="0.24803604"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34900443"
                        xFract="0.13318315"
                        y3="2.88980047"
                        yFract="0.6443084"
                        z3="5.52936091"
                        zFract="0.24910274"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65455326"
                        xFract="0.63778908"
                        y3="0.61895287"
                        yFract="0.13800141"
                        z3="5.50973469"
                        zFract="0.24820276"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93429047"
                        xFract="0.63990698"
                        y3="2.827557"
                        yFract="0.63043062"
                        z3="5.7301041"
                        zFract="0.25121178"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22993404"
                        xFract="0.27994758"
                        y3="1.36107015"
                        yFract="0.30346349"
                        z3="7.46546727"
                        zFract="0.34328609"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.53708497"
                        xFract="0.29483985"
                        y3="3.5023742"
                        yFract="0.78088751"
                        z3="7.82246045"
                        zFract="0.35277015"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80241004"
                        xFract="0.79074815"
                        y3="1.23982105"
                        yFract="0.27642985"
                        z3="7.81471698"
                        zFract="0.35253265"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.06117886"
                        xFract="0.78308758"
                        y3="3.49996996"
                        yFract="0.78035146"
                        z3="7.99233212"
                        zFract="0.35350025"/>
                  <atom elementType="I"
                        id="a17"
                        x3="4.70057286"
                        xFract="0.66593585"
                        y3="2.18635539"
                        yFract="0.48746865"
                        z3="10.27901307"
                        zFract="0.46743624"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.34049255"
                        xFract="0.96182552"
                        y3="4.11755687"
                        yFract="0.91804832"
                        z3="8.878125"
                        zFract="0.3905421"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.75302499"
                        xFract="0.42300924"
                        y3="4.46496208"
                        yFract="0.9955056"
                        z3="8.62794271"
                        zFract="0.38563208"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H2Cu16I">
                  <atomArray count="2 16 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">185.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE I 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu I H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 126.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 1 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
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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>
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                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
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                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.0584"
                           xFract="0.13573314"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34736"
                           zFract="0.24803592"/>
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                           id="a10"
                           x3="2.3490"
                           xFract="0.13318235"
                           y3="2.8898"
                           yFract="0.64430829"
                           z3="5.52936"
                           zFract="0.24910271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63778877"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50973"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63990656"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.7301"
                           zFract="0.25121158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.27994682"
                           y3="1.36107"
                           yFract="0.30346345"
                           z3="7.46547"
                           zFract="0.34328623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53708"
                           xFract="0.29483936"
                           y3="3.50237"
                           yFract="0.78088658"
                           z3="7.82246"
                           zFract="0.35277015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79074826"
                           y3="1.23982"
                           yFract="0.27642962"
                           z3="7.81472"
                           zFract="0.3525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06118"
                           xFract="0.7830878"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.99233"
                           zFract="0.35350014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70057"
                           xFract="0.66593479"
                           y3="2.18636"
                           yFract="0.48746968"
                           z3="10.27901"
                           zFract="0.4674361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34049"
                           xFract="0.96182468"
                           y3="4.11756"
                           yFract="0.91804902"
                           z3="8.87812"
                           zFract="0.39054187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75302"
                           xFract="0.42300851"
                           y3="4.46496"
                           yFract="0.99550514"
                           z3="8.62794"
                           zFract="0.38563197"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0584"
                           xFract="0.13573314"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34736"
                           zFract="0.24803592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3490"
                           xFract="0.13318235"
                           y3="2.8898"
                           yFract="0.64430829"
                           z3="5.52936"
                           zFract="0.24910271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63778877"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50973"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63990656"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.7301"
                           zFract="0.25121158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.27994682"
                           y3="1.36107"
                           yFract="0.30346345"
                           z3="7.46547"
                           zFract="0.34328623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53708"
                           xFract="0.29483936"
                           y3="3.50237"
                           yFract="0.78088658"
                           z3="7.82246"
                           zFract="0.35277015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79074826"
                           y3="1.23982"
                           yFract="0.27642962"
                           z3="7.81472"
                           zFract="0.3525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06118"
                           xFract="0.7830878"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.99233"
                           zFract="0.35350014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.72057"
                           xFract="0.66980137"
                           y3="2.18636"
                           yFract="0.48746968"
                           z3="10.27901"
                           zFract="0.46737839"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34049"
                           xFract="0.96182468"
                           y3="4.11756"
                           yFract="0.91804902"
                           z3="8.87812"
                           zFract="0.39054187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75302"
                           xFract="0.42300851"
                           y3="4.46496"
                           yFract="0.99550514"
                           z3="8.62794"
                           zFract="0.38563197"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0584"
                           xFract="0.13573314"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34736"
                           zFract="0.24803592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3490"
                           xFract="0.13318235"
                           y3="2.8898"
                           yFract="0.64430829"
                           z3="5.52936"
                           zFract="0.24910271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63778877"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50973"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63990656"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.7301"
                           zFract="0.25121158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.27994682"
                           y3="1.36107"
                           yFract="0.30346345"
                           z3="7.46547"
                           zFract="0.34328623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53708"
                           xFract="0.29483936"
                           y3="3.50237"
                           yFract="0.78088658"
                           z3="7.82246"
                           zFract="0.35277015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79074826"
                           y3="1.23982"
                           yFract="0.27642962"
                           z3="7.81472"
                           zFract="0.3525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06118"
                           xFract="0.7830878"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.99233"
                           zFract="0.35350014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.68057"
                           xFract="0.66206821"
                           y3="2.18636"
                           yFract="0.48746968"
                           z3="10.27901"
                           zFract="0.46749381"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34049"
                           xFract="0.96182468"
                           y3="4.11756"
                           yFract="0.91804902"
                           z3="8.87812"
                           zFract="0.39054187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75302"
                           xFract="0.42300851"
                           y3="4.46496"
                           yFract="0.99550514"
                           z3="8.62794"
                           zFract="0.38563197"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0584"
                           xFract="0.13573314"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34736"
                           zFract="0.24803592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3490"
                           xFract="0.13318235"
                           y3="2.8898"
                           yFract="0.64430829"
                           z3="5.52936"
                           zFract="0.24910271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63778877"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50973"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63990656"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.7301"
                           zFract="0.25121158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.27994682"
                           y3="1.36107"
                           yFract="0.30346345"
                           z3="7.46547"
                           zFract="0.34328623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53708"
                           xFract="0.29483936"
                           y3="3.50237"
                           yFract="0.78088658"
                           z3="7.82246"
                           zFract="0.35277015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79074826"
                           y3="1.23982"
                           yFract="0.27642962"
                           z3="7.81472"
                           zFract="0.3525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06118"
                           xFract="0.7830878"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.99233"
                           zFract="0.35350014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70057"
                           xFract="0.66371355"
                           y3="2.20636"
                           yFract="0.49192887"
                           z3="10.27901"
                           zFract="0.4674027"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34049"
                           xFract="0.96182468"
                           y3="4.11756"
                           yFract="0.91804902"
                           z3="8.87812"
                           zFract="0.39054187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75302"
                           xFract="0.42300851"
                           y3="4.46496"
                           yFract="0.99550514"
                           z3="8.62794"
                           zFract="0.38563197"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0584"
                           xFract="0.13573314"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34736"
                           zFract="0.24803592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3490"
                           xFract="0.13318235"
                           y3="2.8898"
                           yFract="0.64430829"
                           z3="5.52936"
                           zFract="0.24910271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63778877"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50973"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63990656"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.7301"
                           zFract="0.25121158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.27994682"
                           y3="1.36107"
                           yFract="0.30346345"
                           z3="7.46547"
                           zFract="0.34328623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53708"
                           xFract="0.29483936"
                           y3="3.50237"
                           yFract="0.78088658"
                           z3="7.82246"
                           zFract="0.35277015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79074826"
                           y3="1.23982"
                           yFract="0.27642962"
                           z3="7.81472"
                           zFract="0.3525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06118"
                           xFract="0.7830878"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.99233"
                           zFract="0.35350014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70057"
                           xFract="0.66815604"
                           y3="2.16636"
                           yFract="0.48301049"
                           z3="10.27901"
                           zFract="0.4674695"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34049"
                           xFract="0.96182468"
                           y3="4.11756"
                           yFract="0.91804902"
                           z3="8.87812"
                           zFract="0.39054187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75302"
                           xFract="0.42300851"
                           y3="4.46496"
                           yFract="0.99550514"
                           z3="8.62794"
                           zFract="0.38563197"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0584"
                           xFract="0.13573314"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34736"
                           zFract="0.24803592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3490"
                           xFract="0.13318235"
                           y3="2.8898"
                           yFract="0.64430829"
                           z3="5.52936"
                           zFract="0.24910271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63778877"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50973"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63990656"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.7301"
                           zFract="0.25121158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.27994682"
                           y3="1.36107"
                           yFract="0.30346345"
                           z3="7.46547"
                           zFract="0.34328623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53708"
                           xFract="0.29483936"
                           y3="3.50237"
                           yFract="0.78088658"
                           z3="7.82246"
                           zFract="0.35277015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79074826"
                           y3="1.23982"
                           yFract="0.27642962"
                           z3="7.81472"
                           zFract="0.3525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06118"
                           xFract="0.7830878"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.99233"
                           zFract="0.35350014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70057"
                           xFract="0.66593479"
                           y3="2.18636"
                           yFract="0.48746968"
                           z3="10.29901"
                           zFract="0.46837909"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34049"
                           xFract="0.96182468"
                           y3="4.11756"
                           yFract="0.91804902"
                           z3="8.87812"
                           zFract="0.39054187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75302"
                           xFract="0.42300851"
                           y3="4.46496"
                           yFract="0.99550514"
                           z3="8.62794"
                           zFract="0.38563197"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0584"
                           xFract="0.13573314"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34736"
                           zFract="0.24803592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3490"
                           xFract="0.13318235"
                           y3="2.8898"
                           yFract="0.64430829"
                           z3="5.52936"
                           zFract="0.24910271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63778877"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50973"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63990656"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.7301"
                           zFract="0.25121158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.27994682"
                           y3="1.36107"
                           yFract="0.30346345"
                           z3="7.46547"
                           zFract="0.34328623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53708"
                           xFract="0.29483936"
                           y3="3.50237"
                           yFract="0.78088658"
                           z3="7.82246"
                           zFract="0.35277015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79074826"
                           y3="1.23982"
                           yFract="0.27642962"
                           z3="7.81472"
                           zFract="0.3525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06118"
                           xFract="0.7830878"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.99233"
                           zFract="0.35350014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70057"
                           xFract="0.66593479"
                           y3="2.18636"
                           yFract="0.48746968"
                           z3="10.25901"
                           zFract="0.46649311"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34049"
                           xFract="0.96182468"
                           y3="4.11756"
                           yFract="0.91804902"
                           z3="8.87812"
                           zFract="0.39054187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75302"
                           xFract="0.42300851"
                           y3="4.46496"
                           yFract="0.99550514"
                           z3="8.62794"
                           zFract="0.38563197"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0584"
                           xFract="0.13573314"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34736"
                           zFract="0.24803592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3490"
                           xFract="0.13318235"
                           y3="2.8898"
                           yFract="0.64430829"
                           z3="5.52936"
                           zFract="0.24910271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63778877"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50973"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63990656"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.7301"
                           zFract="0.25121158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.27994682"
                           y3="1.36107"
                           yFract="0.30346345"
                           z3="7.46547"
                           zFract="0.34328623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53708"
                           xFract="0.29483936"
                           y3="3.50237"
                           yFract="0.78088658"
                           z3="7.82246"
                           zFract="0.35277015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79074826"
                           y3="1.23982"
                           yFract="0.27642962"
                           z3="7.81472"
                           zFract="0.3525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06118"
                           xFract="0.7830878"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.99233"
                           zFract="0.35350014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70057"
                           xFract="0.66593479"
                           y3="2.18636"
                           yFract="0.48746968"
                           z3="10.27901"
                           zFract="0.4674361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36049"
                           xFract="0.96569126"
                           y3="4.11756"
                           yFract="0.91804902"
                           z3="8.87812"
                           zFract="0.39048416"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75302"
                           xFract="0.42300851"
                           y3="4.46496"
                           yFract="0.99550514"
                           z3="8.62794"
                           zFract="0.38563197"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0584"
                           xFract="0.13573314"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34736"
                           zFract="0.24803592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3490"
                           xFract="0.13318235"
                           y3="2.8898"
                           yFract="0.64430829"
                           z3="5.52936"
                           zFract="0.24910271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63778877"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50973"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63990656"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.7301"
                           zFract="0.25121158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.27994682"
                           y3="1.36107"
                           yFract="0.30346345"
                           z3="7.46547"
                           zFract="0.34328623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53708"
                           xFract="0.29483936"
                           y3="3.50237"
                           yFract="0.78088658"
                           z3="7.82246"
                           zFract="0.35277015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79074826"
                           y3="1.23982"
                           yFract="0.27642962"
                           z3="7.81472"
                           zFract="0.3525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06118"
                           xFract="0.7830878"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.99233"
                           zFract="0.35350014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70057"
                           xFract="0.66593479"
                           y3="2.18636"
                           yFract="0.48746968"
                           z3="10.27901"
                           zFract="0.4674361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32049"
                           xFract="0.9579581"
                           y3="4.11756"
                           yFract="0.91804902"
                           z3="8.87812"
                           zFract="0.39059958"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75302"
                           xFract="0.42300851"
                           y3="4.46496"
                           yFract="0.99550514"
                           z3="8.62794"
                           zFract="0.38563197"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0584"
                           xFract="0.13573314"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34736"
                           zFract="0.24803592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3490"
                           xFract="0.13318235"
                           y3="2.8898"
                           yFract="0.64430829"
                           z3="5.52936"
                           zFract="0.24910271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63778877"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50973"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63990656"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.7301"
                           zFract="0.25121158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.27994682"
                           y3="1.36107"
                           yFract="0.30346345"
                           z3="7.46547"
                           zFract="0.34328623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53708"
                           xFract="0.29483936"
                           y3="3.50237"
                           yFract="0.78088658"
                           z3="7.82246"
                           zFract="0.35277015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79074826"
                           y3="1.23982"
                           yFract="0.27642962"
                           z3="7.81472"
                           zFract="0.3525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06118"
                           xFract="0.7830878"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.99233"
                           zFract="0.35350014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70057"
                           xFract="0.66593479"
                           y3="2.18636"
                           yFract="0.48746968"
                           z3="10.27901"
                           zFract="0.4674361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34049"
                           xFract="0.95960344"
                           y3="4.13756"
                           yFract="0.9225082"
                           z3="8.87812"
                           zFract="0.39050847"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75302"
                           xFract="0.42300851"
                           y3="4.46496"
                           yFract="0.99550514"
                           z3="8.62794"
                           zFract="0.38563197"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0584"
                           xFract="0.13573314"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34736"
                           zFract="0.24803592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3490"
                           xFract="0.13318235"
                           y3="2.8898"
                           yFract="0.64430829"
                           z3="5.52936"
                           zFract="0.24910271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63778877"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50973"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63990656"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.7301"
                           zFract="0.25121158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.27994682"
                           y3="1.36107"
                           yFract="0.30346345"
                           z3="7.46547"
                           zFract="0.34328623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53708"
                           xFract="0.29483936"
                           y3="3.50237"
                           yFract="0.78088658"
                           z3="7.82246"
                           zFract="0.35277015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79074826"
                           y3="1.23982"
                           yFract="0.27642962"
                           z3="7.81472"
                           zFract="0.3525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06118"
                           xFract="0.7830878"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.99233"
                           zFract="0.35350014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70057"
                           xFract="0.66593479"
                           y3="2.18636"
                           yFract="0.48746968"
                           z3="10.27901"
                           zFract="0.4674361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34049"
                           xFract="0.96404593"
                           y3="4.09756"
                           yFract="0.91358983"
                           z3="8.87812"
                           zFract="0.39057527"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75302"
                           xFract="0.42300851"
                           y3="4.46496"
                           yFract="0.99550514"
                           z3="8.62794"
                           zFract="0.38563197"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0584"
                           xFract="0.13573314"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34736"
                           zFract="0.24803592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3490"
                           xFract="0.13318235"
                           y3="2.8898"
                           yFract="0.64430829"
                           z3="5.52936"
                           zFract="0.24910271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63778877"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50973"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63990656"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.7301"
                           zFract="0.25121158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.27994682"
                           y3="1.36107"
                           yFract="0.30346345"
                           z3="7.46547"
                           zFract="0.34328623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53708"
                           xFract="0.29483936"
                           y3="3.50237"
                           yFract="0.78088658"
                           z3="7.82246"
                           zFract="0.35277015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79074826"
                           y3="1.23982"
                           yFract="0.27642962"
                           z3="7.81472"
                           zFract="0.3525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06118"
                           xFract="0.7830878"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.99233"
                           zFract="0.35350014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70057"
                           xFract="0.66593479"
                           y3="2.18636"
                           yFract="0.48746968"
                           z3="10.27901"
                           zFract="0.4674361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34049"
                           xFract="0.96182468"
                           y3="4.11756"
                           yFract="0.91804902"
                           z3="8.89812"
                           zFract="0.39148486"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75302"
                           xFract="0.42300851"
                           y3="4.46496"
                           yFract="0.99550514"
                           z3="8.62794"
                           zFract="0.38563197"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0584"
                           xFract="0.13573314"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34736"
                           zFract="0.24803592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3490"
                           xFract="0.13318235"
                           y3="2.8898"
                           yFract="0.64430829"
                           z3="5.52936"
                           zFract="0.24910271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63778877"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50973"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63990656"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.7301"
                           zFract="0.25121158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.27994682"
                           y3="1.36107"
                           yFract="0.30346345"
                           z3="7.46547"
                           zFract="0.34328623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53708"
                           xFract="0.29483936"
                           y3="3.50237"
                           yFract="0.78088658"
                           z3="7.82246"
                           zFract="0.35277015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79074826"
                           y3="1.23982"
                           yFract="0.27642962"
                           z3="7.81472"
                           zFract="0.3525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06118"
                           xFract="0.7830878"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.99233"
                           zFract="0.35350014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70057"
                           xFract="0.66593479"
                           y3="2.18636"
                           yFract="0.48746968"
                           z3="10.27901"
                           zFract="0.4674361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34049"
                           xFract="0.96182468"
                           y3="4.11756"
                           yFract="0.91804902"
                           z3="8.85812"
                           zFract="0.38959888"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75302"
                           xFract="0.42300851"
                           y3="4.46496"
                           yFract="0.99550514"
                           z3="8.62794"
                           zFract="0.38563197"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0584"
                           xFract="0.13573314"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34736"
                           zFract="0.24803592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3490"
                           xFract="0.13318235"
                           y3="2.8898"
                           yFract="0.64430829"
                           z3="5.52936"
                           zFract="0.24910271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63778877"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50973"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63990656"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.7301"
                           zFract="0.25121158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.27994682"
                           y3="1.36107"
                           yFract="0.30346345"
                           z3="7.46547"
                           zFract="0.34328623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53708"
                           xFract="0.29483936"
                           y3="3.50237"
                           yFract="0.78088658"
                           z3="7.82246"
                           zFract="0.35277015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79074826"
                           y3="1.23982"
                           yFract="0.27642962"
                           z3="7.81472"
                           zFract="0.3525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06118"
                           xFract="0.7830878"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.99233"
                           zFract="0.35350014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70057"
                           xFract="0.66593479"
                           y3="2.18636"
                           yFract="0.48746968"
                           z3="10.27901"
                           zFract="0.4674361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34049"
                           xFract="0.96182468"
                           y3="4.11756"
                           yFract="0.91804902"
                           z3="8.87812"
                           zFract="0.39054187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77302"
                           xFract="0.42687509"
                           y3="4.46496"
                           yFract="0.99550514"
                           z3="8.62794"
                           zFract="0.38557426"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0584"
                           xFract="0.13573314"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34736"
                           zFract="0.24803592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3490"
                           xFract="0.13318235"
                           y3="2.8898"
                           yFract="0.64430829"
                           z3="5.52936"
                           zFract="0.24910271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63778877"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50973"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63990656"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.7301"
                           zFract="0.25121158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.27994682"
                           y3="1.36107"
                           yFract="0.30346345"
                           z3="7.46547"
                           zFract="0.34328623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53708"
                           xFract="0.29483936"
                           y3="3.50237"
                           yFract="0.78088658"
                           z3="7.82246"
                           zFract="0.35277015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79074826"
                           y3="1.23982"
                           yFract="0.27642962"
                           z3="7.81472"
                           zFract="0.3525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06118"
                           xFract="0.7830878"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.99233"
                           zFract="0.35350014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70057"
                           xFract="0.66593479"
                           y3="2.18636"
                           yFract="0.48746968"
                           z3="10.27901"
                           zFract="0.4674361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34049"
                           xFract="0.96182468"
                           y3="4.11756"
                           yFract="0.91804902"
                           z3="8.87812"
                           zFract="0.39054187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73302"
                           xFract="0.41914193"
                           y3="4.46496"
                           yFract="0.99550514"
                           z3="8.62794"
                           zFract="0.38568968"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0584"
                           xFract="0.13573314"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34736"
                           zFract="0.24803592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3490"
                           xFract="0.13318235"
                           y3="2.8898"
                           yFract="0.64430829"
                           z3="5.52936"
                           zFract="0.24910271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63778877"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50973"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63990656"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.7301"
                           zFract="0.25121158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.27994682"
                           y3="1.36107"
                           yFract="0.30346345"
                           z3="7.46547"
                           zFract="0.34328623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53708"
                           xFract="0.29483936"
                           y3="3.50237"
                           yFract="0.78088658"
                           z3="7.82246"
                           zFract="0.35277015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79074826"
                           y3="1.23982"
                           yFract="0.27642962"
                           z3="7.81472"
                           zFract="0.3525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06118"
                           xFract="0.7830878"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.99233"
                           zFract="0.35350014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70057"
                           xFract="0.66593479"
                           y3="2.18636"
                           yFract="0.48746968"
                           z3="10.27901"
                           zFract="0.4674361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34049"
                           xFract="0.96182468"
                           y3="4.11756"
                           yFract="0.91804902"
                           z3="8.87812"
                           zFract="0.39054187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75302"
                           xFract="0.42078727"
                           y3="4.48496"
                           yFract="0.99996433"
                           z3="8.62794"
                           zFract="0.38559856"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0584"
                           xFract="0.13573314"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34736"
                           zFract="0.24803592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3490"
                           xFract="0.13318235"
                           y3="2.8898"
                           yFract="0.64430829"
                           z3="5.52936"
                           zFract="0.24910271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63778877"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50973"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63990656"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.7301"
                           zFract="0.25121158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.27994682"
                           y3="1.36107"
                           yFract="0.30346345"
                           z3="7.46547"
                           zFract="0.34328623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53708"
                           xFract="0.29483936"
                           y3="3.50237"
                           yFract="0.78088658"
                           z3="7.82246"
                           zFract="0.35277015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79074826"
                           y3="1.23982"
                           yFract="0.27642962"
                           z3="7.81472"
                           zFract="0.3525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06118"
                           xFract="0.7830878"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.99233"
                           zFract="0.35350014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70057"
                           xFract="0.66593479"
                           y3="2.18636"
                           yFract="0.48746968"
                           z3="10.27901"
                           zFract="0.4674361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34049"
                           xFract="0.96182468"
                           y3="4.11756"
                           yFract="0.91804902"
                           z3="8.87812"
                           zFract="0.39054187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75302"
                           xFract="0.42522976"
                           y3="4.44496"
                           yFract="0.99104595"
                           z3="8.62794"
                           zFract="0.38566537"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0584"
                           xFract="0.13573314"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34736"
                           zFract="0.24803592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3490"
                           xFract="0.13318235"
                           y3="2.8898"
                           yFract="0.64430829"
                           z3="5.52936"
                           zFract="0.24910271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63778877"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50973"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63990656"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.7301"
                           zFract="0.25121158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.27994682"
                           y3="1.36107"
                           yFract="0.30346345"
                           z3="7.46547"
                           zFract="0.34328623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53708"
                           xFract="0.29483936"
                           y3="3.50237"
                           yFract="0.78088658"
                           z3="7.82246"
                           zFract="0.35277015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79074826"
                           y3="1.23982"
                           yFract="0.27642962"
                           z3="7.81472"
                           zFract="0.3525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06118"
                           xFract="0.7830878"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.99233"
                           zFract="0.35350014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70057"
                           xFract="0.66593479"
                           y3="2.18636"
                           yFract="0.48746968"
                           z3="10.27901"
                           zFract="0.4674361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34049"
                           xFract="0.96182468"
                           y3="4.11756"
                           yFract="0.91804902"
                           z3="8.87812"
                           zFract="0.39054187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75302"
                           xFract="0.42300851"
                           y3="4.46496"
                           yFract="0.99550514"
                           z3="8.64794"
                           zFract="0.38657496"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0584"
                           xFract="0.13573314"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34736"
                           zFract="0.24803592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3490"
                           xFract="0.13318235"
                           y3="2.8898"
                           yFract="0.64430829"
                           z3="5.52936"
                           zFract="0.24910271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63778877"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50973"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63990656"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.7301"
                           zFract="0.25121158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.27994682"
                           y3="1.36107"
                           yFract="0.30346345"
                           z3="7.46547"
                           zFract="0.34328623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53708"
                           xFract="0.29483936"
                           y3="3.50237"
                           yFract="0.78088658"
                           z3="7.82246"
                           zFract="0.35277015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79074826"
                           y3="1.23982"
                           yFract="0.27642962"
                           z3="7.81472"
                           zFract="0.3525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06118"
                           xFract="0.7830878"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.99233"
                           zFract="0.35350014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70057"
                           xFract="0.66593479"
                           y3="2.18636"
                           yFract="0.48746968"
                           z3="10.27901"
                           zFract="0.4674361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34049"
                           xFract="0.96182468"
                           y3="4.11756"
                           yFract="0.91804902"
                           z3="8.87812"
                           zFract="0.39054187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75302"
                           xFract="0.42300851"
                           y3="4.46496"
                           yFract="0.99550514"
                           z3="8.60794"
                           zFract="0.38468897"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="19">-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="19">0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="19">0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="9">1 2 3 4 5 6 7 8 9</array>
                     <array dataType="xsd:string" dictRef="v:freqtype" size="9">f f f f f f f f f</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="9">1365.524170 1237.412718 1101.856753 896.861662 834.934027 825.447252 102.483530 57.074803 17.867269</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="513">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.000313 0.009672 -0.009584 -0.002847 -0.016976 -0.006436 -0.024348 -0.878604 0.476382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.002458 0.000382 -0.000076 -0.981438 -0.007089 -0.047552 0.185434 0.002955 0.008155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.000175 0.007831 0.005762 0.046280 -0.491400 -0.866057 0.007728 -0.024911 -0.074527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.000255 0.001699 -0.000024 0.003168 -0.144110 0.169487 0.099572 -0.463203 -0.852069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.000988 -0.011592 -0.006757 0.045144 0.849736 -0.461682 0.161747 -0.104350 -0.159776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.002303 -0.002127 -0.001288 -0.180478 0.122837 -0.075905 -0.963785 -0.042801 -0.125909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.069103 0.105604 0.991914 -0.000474 0.009984 0.001828 -0.000567 -0.008122 0.003225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.045075 -0.993547 0.102684 -0.000333 -0.013425 -0.000867 0.000108 -0.009063 0.005066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.996584 -0.037624 0.073424 0.002844 0.000543 -0.000184 0.001930 -0.000832 0.000185</array>
                     <array dataType="xsd:double" dictRef="cc:coords" size="57">2.610426 1.510893 1.273813 3.898715 3.753453 1.432090 5.196690 1.510893 1.432090 6.484979 3.753453 1.590367 3.772784 2.183657 3.489688 5.061073 4.426217 3.647965 6.359048 2.183657 3.647965 7.647337 4.426217 3.806242 1.058402 0.620253 5.347363 2.349004 2.889800 5.529361 3.654553 0.618953 5.509735 4.934290 2.827557 5.730104 2.229934 1.361070 7.465467 3.537085 3.502374 7.822460 4.802410 1.239821 7.814717 6.061179 3.499970 7.992332 4.700573 2.186355 10.279013 7.340493 4.117557 8.878125 4.753025 4.464962 8.627943</array>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-29.13666683</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-29.11636861</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-29.12990076</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1186</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5775109E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.33686918"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.33686744"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.83686841"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.8368686"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.48686589"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.48686608"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.98686705"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.98686724"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.0584"
                        xFract="0.13573314"
                        y3="0.62025"
                        yFract="0.13829061"
                        z3="5.34736"
                        zFract="0.24803592"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3490"
                        xFract="0.13318235"
                        y3="2.8898"
                        yFract="0.64430829"
                        z3="5.52936"
                        zFract="0.24910271"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65455"
                        xFract="0.63778877"
                        y3="0.61895"
                        yFract="0.13800077"
                        z3="5.50973"
                        zFract="0.24820255"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93429"
                        xFract="0.63990656"
                        y3="2.82756"
                        yFract="0.63043129"
                        z3="5.7301"
                        zFract="0.25121158"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22993"
                        xFract="0.27994682"
                        y3="1.36107"
                        yFract="0.30346345"
                        z3="7.46547"
                        zFract="0.34328623"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.53708"
                        xFract="0.29483936"
                        y3="3.50237"
                        yFract="0.78088658"
                        z3="7.82246"
                        zFract="0.35277015"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80241"
                        xFract="0.79074826"
                        y3="1.23982"
                        yFract="0.27642962"
                        z3="7.81472"
                        zFract="0.3525328"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.06118"
                        xFract="0.7830878"
                        y3="3.49997"
                        yFract="0.78035147"
                        z3="7.99233"
                        zFract="0.35350014"/>
                  <atom elementType="I"
                        id="a17"
                        x3="4.70057"
                        xFract="0.66593479"
                        y3="2.18636"
                        yFract="0.48746968"
                        z3="10.27901"
                        zFract="0.4674361"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.34049"
                        xFract="0.96182468"
                        y3="4.11756"
                        yFract="0.91804902"
                        z3="8.87812"
                        zFract="0.39054187"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.75302"
                        xFract="0.42300851"
                        y3="4.46496"
                        yFract="0.99550514"
                        z3="8.60794"
                        zFract="0.38468897"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H2Cu16I">
                  <atomArray count="2 16 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
