<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-04T02:46:04.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                        id="a1"
                        x3="3.0014634"
                        xFract="0.336046"
                        y3="1.73722206"
                        yFract="0.336046"
                        z3="1.46751343"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a2"
                        x3="4.4863594"
                        xFract="0.336046"
                        y3="4.32202006"
                        yFract="0.836046"
                        z3="1.64994543"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a3"
                        x3="5.9824194"
                        xFract="0.836046"
                        y3="1.73722206"
                        yFract="0.336046"
                        z3="1.64994543"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a4"
                        x3="7.4673154"
                        xFract="0.836046"
                        y3="4.32202006"
                        yFract="0.836046"
                        z3="1.83237743"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a5"
                        x3="4.34121007"
                        xFract="0.486045"
                        y3="2.51265629"
                        yFract="0.486045"
                        z3="4.0215544"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a6"
                        x3="5.82610607"
                        xFract="0.486045"
                        y3="5.09745429"
                        yFract="0.986045"
                        z3="4.2039864"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a7"
                        x3="7.32216607"
                        xFract="0.986045"
                        y3="2.51265629"
                        yFract="0.486045"
                        z3="4.2039864"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a8"
                        x3="8.80706207"
                        xFract="0.986045"
                        y3="5.09745429"
                        yFract="0.986045"
                        z3="4.3864184"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a9"
                        x3="1.19513472"
                        xFract="0.13369613"
                        y3="0.69289651"
                        yFract="0.13403301"
                        z3="6.20385725"
                        zFract="0.24978386"/>
                  <atom elementType="Ag"
                        id="a10"
                        x3="2.68883913"
                        xFract="0.13561978"
                        y3="3.2730638"
                        yFract="0.63313725"
                        z3="6.34308228"
                        zFract="0.24800106"/>
                  <atom elementType="Ag"
                        id="a11"
                        x3="4.17743782"
                        xFract="0.63346623"
                        y3="0.69762736"
                        yFract="0.13494814"
                        z3="6.38456331"
                        zFract="0.24970303"/>
                  <atom elementType="Ag"
                        id="a12"
                        x3="5.67059417"
                        xFract="0.63578134"
                        y3="3.27277802"
                        yFract="0.63308197"
                        z3="6.52636392"
                        zFract="0.24803423"/>
                  <atom elementType="Ag"
                        id="a13"
                        x3="2.52238885"
                        xFract="0.29406495"
                        y3="1.33896605"
                        yFract="0.25900787"
                        z3="8.76926916"
                        zFract="0.35046773"/>
                  <atom elementType="Ag"
                        id="a14"
                        x3="4.02561017"
                        xFract="0.27929205"
                        y3="4.10897744"
                        yFract="0.79483531"
                        z3="8.85878741"
                        zFract="0.34635268"/>
                  <atom elementType="Ag"
                        id="a15"
                        x3="5.51290555"
                        xFract="0.79556213"
                        y3="1.34007079"
                        yFract="0.25922157"
                        z3="8.96344262"
                        zFract="0.3509225"/>
                  <atom elementType="Ag"
                        id="a16"
                        x3="7.0047219"
                        xFract="0.7778517"
                        y3="4.12071511"
                        yFract="0.79710583"
                        z3="9.03417609"
                        zFract="0.34605217"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.93628311"
                        xFract="0.43575064"
                        y3="2.32974699"
                        yFract="0.45066326"
                        z3="10.05474071"
                        zFract="0.39807698"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.92752409"
                        xFract="0.93551605"
                        y3="2.3500849"
                        yFract="0.4545974"
                        z3="10.24113678"
                        zFract="0.39818392"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="O2Ag16">
                  <atomArray count="2 16" elementType="O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1757.8899999999994</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                        id="a1"
                        x3="3.0014634"
                        xFract="0.336046"
                        y3="1.73722206"
                        yFract="0.336046"
                        z3="1.46751343"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a2"
                        x3="4.4863594"
                        xFract="0.336046"
                        y3="4.32202006"
                        yFract="0.836046"
                        z3="1.64994543"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a3"
                        x3="5.9824194"
                        xFract="0.836046"
                        y3="1.73722206"
                        yFract="0.336046"
                        z3="1.64994543"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a4"
                        x3="7.4673154"
                        xFract="0.836046"
                        y3="4.32202006"
                        yFract="0.836046"
                        z3="1.83237743"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a5"
                        x3="4.34121007"
                        xFract="0.486045"
                        y3="2.51265629"
                        yFract="0.486045"
                        z3="4.0215544"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a6"
                        x3="5.82610607"
                        xFract="0.486045"
                        y3="5.09745429"
                        yFract="0.986045"
                        z3="4.2039864"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a7"
                        x3="7.32216607"
                        xFract="0.986045"
                        y3="2.51265629"
                        yFract="0.486045"
                        z3="4.2039864"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a8"
                        x3="8.80706207"
                        xFract="0.986045"
                        y3="5.09745429"
                        yFract="0.986045"
                        z3="4.3864184"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a9"
                        x3="1.1951347"
                        xFract="0.13369613"
                        y3="0.69289652"
                        yFract="0.13403301"
                        z3="6.20385725"
                        zFract="0.24978386"/>
                  <atom elementType="Ag"
                        id="a10"
                        x3="2.68883916"
                        xFract="0.13561978"
                        y3="3.27306381"
                        yFract="0.63313725"
                        z3="6.34308235"
                        zFract="0.24800106"/>
                  <atom elementType="Ag"
                        id="a11"
                        x3="4.17743786"
                        xFract="0.63346623"
                        y3="0.69762739"
                        yFract="0.13494814"
                        z3="6.38456337"
                        zFract="0.24970303"/>
                  <atom elementType="Ag"
                        id="a12"
                        x3="5.67059416"
                        xFract="0.63578134"
                        y3="3.27277799"
                        yFract="0.63308197"
                        z3="6.52636387"
                        zFract="0.24803423"/>
                  <atom elementType="Ag"
                        id="a13"
                        x3="2.52238884"
                        xFract="0.29406495"
                        y3="1.33896605"
                        yFract="0.25900787"
                        z3="8.76926925"
                        zFract="0.35046773"/>
                  <atom elementType="Ag"
                        id="a14"
                        x3="4.02561017"
                        xFract="0.27929205"
                        y3="4.10897742"
                        yFract="0.79483531"
                        z3="8.85878738"
                        zFract="0.34635268"/>
                  <atom elementType="Ag"
                        id="a15"
                        x3="5.51290558"
                        xFract="0.79556213"
                        y3="1.34007081"
                        yFract="0.25922157"
                        z3="8.96344265"
                        zFract="0.3509225"/>
                  <atom elementType="Ag"
                        id="a16"
                        x3="7.00472189"
                        xFract="0.7778517"
                        y3="4.1207151"
                        yFract="0.79710583"
                        z3="9.03417619"
                        zFract="0.34605217"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.93628311"
                        xFract="0.43575064"
                        y3="2.329747"
                        yFract="0.45066326"
                        z3="10.05474069"
                        zFract="0.39807698"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.92752409"
                        xFract="0.93551605"
                        y3="2.3500849"
                        yFract="0.4545974"
                        z3="10.24113668"
                        zFract="0.39818392"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="O2Ag16">
                  <atomArray count="2 16" elementType="O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1757.8899999999994</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">188.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Ag 06Sep2000|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Ag O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">107.868 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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                           x3="4.34121"
                           xFract="0.48604463"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
                     <atom elementType="Ag"
                           id="a6"
                           x3="5.82611"
                           xFract="0.48604607"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.20399"
                           zFract="0.15000014"/>
                     <atom elementType="Ag"
                           id="a7"
                           x3="7.32217"
                           xFract="0.9860453"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.20399"
                           zFract="0.15000013"/>
                     <atom elementType="Ag"
                           id="a8"
                           x3="8.80706"
                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
                     <atom elementType="Ag"
                           id="a9"
                           x3="1.19513"
                           xFract="0.133695"
                           y3="0.6929"
                           yFract="0.13403368"
                           z3="6.20386"
                           zFract="0.24978398"/>
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                           id="a10"
                           x3="2.68884"
                           xFract="0.13562029"
                           y3="3.27306"
                           yFract="0.63313652"
                           z3="6.34308"
                           zFract="0.24800097"/>
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                           id="a11"
                           x3="4.17744"
                           xFract="0.63346634"
                           y3="0.69763"
                           yFract="0.13494865"
                           z3="6.38456"
                           zFract="0.24970289"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67059"
                           xFract="0.63578045"
                           y3="3.27278"
                           yFract="0.63308235"
                           z3="6.52636"
                           zFract="0.24803408"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.52239"
                           xFract="0.29406476"
                           y3="1.33897"
                           yFract="0.25900863"
                           z3="8.76927"
                           zFract="0.35046776"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.02561"
                           xFract="0.27929177"
                           y3="4.10898"
                           yFract="0.79483581"
                           z3="8.85879"
                           zFract="0.34635278"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.51291"
                           xFract="0.79556295"
                           y3="1.34007"
                           yFract="0.25922142"
                           z3="8.96344"
                           zFract="0.35092238"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.00472"
                           xFract="0.77785091"
                           y3="4.12072"
                           yFract="0.79710678"
                           z3="9.03418"
                           zFract="0.34605233"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.93628"
                           xFract="0.43574983"
                           y3="2.32975"
                           yFract="0.45066384"
                           z3="10.05474"
                           zFract="0.39807695"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.92752"
                           xFract="0.93551584"
                           y3="2.35008"
                           yFract="0.45459645"
                           z3="10.24114"
                           zFract="0.39818407"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O2Ag16">
                     <atomArray count="2 16" elementType="O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                           id="a1"
                           x3="3.00146"
                           xFract="0.33604563"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
                           zFract="0.04999987"/>
                     <atom elementType="Ag"
                           id="a2"
                           x3="4.48636"
                           xFract="0.33604611"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a3"
                           x3="5.98242"
                           xFract="0.8360463"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a4"
                           x3="7.46732"
                           xFract="0.83604678"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.83238"
                           zFract="0.05000009"/>
                     <atom elementType="Ag"
                           id="a5"
                           x3="4.34121"
                           xFract="0.48604463"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
                     <atom elementType="Ag"
                           id="a6"
                           x3="5.82611"
                           xFract="0.48604607"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.20399"
                           zFract="0.15000014"/>
                     <atom elementType="Ag"
                           id="a7"
                           x3="7.32217"
                           xFract="0.9860453"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.20399"
                           zFract="0.15000013"/>
                     <atom elementType="Ag"
                           id="a8"
                           x3="8.80706"
                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
                     <atom elementType="Ag"
                           id="a9"
                           x3="1.19514"
                           xFract="0.13370631"
                           y3="0.6928"
                           yFract="0.13401434"
                           z3="6.2038"
                           zFract="0.24978164"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.68886"
                           xFract="0.13561883"
                           y3="3.27311"
                           yFract="0.63314619"
                           z3="6.34291"
                           zFract="0.24799389"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.17743"
                           xFract="0.63347526"
                           y3="0.69752"
                           yFract="0.13492737"
                           z3="6.38448"
                           zFract="0.2496998"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67061"
                           xFract="0.63578284"
                           y3="3.27279"
                           yFract="0.63308429"
                           z3="6.52618"
                           zFract="0.24802665"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.52248"
                           xFract="0.29416272"
                           y3="1.33811"
                           yFract="0.25884228"
                           z3="8.76707"
                           zFract="0.35037878"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.02568"
                           xFract="0.27924956"
                           y3="4.10954"
                           yFract="0.79494413"
                           z3="8.85745"
                           zFract="0.34629698"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.5131"
                           xFract="0.79567865"
                           y3="1.3392"
                           yFract="0.25905313"
                           z3="8.96121"
                           zFract="0.35083195"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.00484"
                           xFract="0.77783057"
                           y3="4.12114"
                           yFract="0.79718802"
                           z3="9.03289"
                           zFract="0.34599865"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.93612"
                           xFract="0.43567385"
                           y3="2.33026"
                           yFract="0.4507625"
                           z3="10.05762"
                           zFract="0.39819443"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.92735"
                           xFract="0.93543914"
                           y3="2.35058"
                           yFract="0.45469317"
                           z3="10.24413"
                           zFract="0.39830608"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O2Ag16">
                     <atomArray count="2 16" elementType="O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                           id="a1"
                           x3="3.00146"
                           xFract="0.33604563"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
                           zFract="0.04999987"/>
                     <atom elementType="Ag"
                           id="a2"
                           x3="4.48636"
                           xFract="0.33604611"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a3"
                           x3="5.98242"
                           xFract="0.8360463"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a4"
                           x3="7.46732"
                           xFract="0.83604678"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.83238"
                           zFract="0.05000009"/>
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                           id="a5"
                           x3="4.34121"
                           xFract="0.48604463"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
                     <atom elementType="Ag"
                           id="a6"
                           x3="5.82611"
                           xFract="0.48604607"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.20399"
                           zFract="0.15000014"/>
                     <atom elementType="Ag"
                           id="a7"
                           x3="7.32217"
                           xFract="0.9860453"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.20399"
                           zFract="0.15000013"/>
                     <atom elementType="Ag"
                           id="a8"
                           x3="8.80706"
                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
                     <atom elementType="Ag"
                           id="a9"
                           x3="1.19515"
                           xFract="0.13373786"
                           y3="0.69249"
                           yFract="0.13395437"
                           z3="6.20361"
                           zFract="0.2497743"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.68891"
                           xFract="0.13561372"
                           y3="3.27325"
                           yFract="0.63317327"
                           z3="6.34238"
                           zFract="0.24797188"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.17739"
                           xFract="0.63349746"
                           y3="0.69722"
                           yFract="0.13486934"
                           z3="6.38422"
                           zFract="0.2496897"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67066"
                           xFract="0.63578641"
                           y3="3.27284"
                           yFract="0.63309396"
                           z3="6.52563"
                           zFract="0.24800395"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.52276"
                           xFract="0.29445733"
                           y3="1.33554"
                           yFract="0.25834514"
                           z3="8.76049"
                           zFract="0.35011264"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.02589"
                           xFract="0.27912386"
                           y3="4.11121"
                           yFract="0.79526717"
                           z3="8.85344"
                           zFract="0.34613"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.51367"
                           xFract="0.79602479"
                           y3="1.3366"
                           yFract="0.25855018"
                           z3="8.95451"
                           zFract="0.35056021"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.00521"
                           xFract="0.77776833"
                           y3="4.12243"
                           yFract="0.79743756"
                           z3="9.02901"
                           zFract="0.34583713"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.93564"
                           xFract="0.43544495"
                           y3="2.3318"
                           yFract="0.45106039"
                           z3="10.06626"
                           zFract="0.39854683"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.92683"
                           xFract="0.93520835"
                           y3="2.35207"
                           yFract="0.4549814"
                           z3="10.25309"
                           zFract="0.39867175"/>
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                  <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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O2Ag16">
                     <atomArray count="2 16" elementType="O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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>
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                           zFract="0.15000014"/>
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                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
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                           zFract="0.24975998"/>
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                           xFract="0.13560616"
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                           zFract="0.24792786"/>
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                           yFract="0.13474941"
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                           zFract="0.2496695"/>
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                           yFract="0.63310943"
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                           zFract="0.24795902"/>
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                           yFract="0.25735086"
                           z3="8.74732"
                           zFract="0.34957992"/>
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                           xFract="0.27887223"
                           y3="4.11457"
                           yFract="0.79591713"
                           z3="8.84542"
                           zFract="0.34579598"/>
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                           xFract="0.79672066"
                           y3="1.33138"
                           yFract="0.25754043"
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                           zFract="0.35001674"/>
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                           y3="4.1250"
                           yFract="0.79793469"
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                           zFract="0.34551494"/>
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                           x3="3.93469"
                           xFract="0.43498979"
                           y3="2.33487"
                           yFract="0.45165425"
                           z3="10.08355"
                           zFract="0.39925204"/>
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                           x3="6.92579"
                           xFract="0.93474677"
                           y3="2.35505"
                           yFract="0.45555784"
                           z3="10.27103"
                           zFract="0.3994039"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <atomArray count="2 16" elementType="O Ag"/>
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                     <scalar units="unit:dalton">1757.8899999999994</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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>
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                           x3="3.00146"
                           xFract="0.33604563"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
                           zFract="0.04999987"/>
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                           xFract="0.33604611"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.64995"
                           zFract="0.05000019"/>
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                           xFract="0.8360463"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.64995"
                           zFract="0.05000019"/>
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                           id="a4"
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                           xFract="0.83604678"
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                           yFract="0.83604599"
                           z3="1.83238"
                           zFract="0.05000009"/>
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                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
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                           yFract="0.98604417"
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                           zFract="0.15000014"/>
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                           z3="4.20399"
                           zFract="0.15000013"/>
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                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
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                           x3="1.19516"
                           xFract="0.13378001"
                           y3="0.69207"
                           yFract="0.13387313"
                           z3="6.20336"
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                           xFract="0.13560883"
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                           zFract="0.24794155"/>
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                           x3="4.17734"
                           xFract="0.63353051"
                           y3="0.69679"
                           yFract="0.13478616"
                           z3="6.38386"
                           zFract="0.24967572"/>
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                           id="a12"
                           x3="5.67072"
                           xFract="0.63579166"
                           y3="3.27289"
                           yFract="0.63310363"
                           z3="6.52488"
                           zFract="0.24797305"/>
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                           id="a13"
                           x3="2.52315"
                           xFract="0.29486385"
                           y3="1.3320"
                           yFract="0.25766037"
                           z3="8.75142"
                           zFract="0.34974577"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.02619"
                           xFract="0.27895063"
                           y3="4.11353"
                           yFract="0.79571595"
                           z3="8.84792"
                           zFract="0.34590008"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.51446"
                           xFract="0.79650322"
                           y3="1.33301"
                           yFract="0.25785574"
                           z3="8.94528"
                           zFract="0.35018587"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.00572"
                           xFract="0.77768332"
                           y3="4.1242"
                           yFract="0.79777994"
                           z3="9.02368"
                           zFract="0.34561526"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.93498"
                           xFract="0.43512997"
                           y3="2.33392"
                           yFract="0.45147048"
                           z3="10.07817"
                           zFract="0.39903261"/>
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                           id="a18"
                           x3="6.92611"
                           xFract="0.93488909"
                           y3="2.35413"
                           yFract="0.45537988"
                           z3="10.26544"
                           zFract="0.39917577"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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"/>
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                     <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"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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>
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                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
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                           xFract="0.27922771"
                           y3="4.11055"
                           yFract="0.7951395"
                           z3="8.84654"
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                           z3="8.94317"
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                           xFract="0.77803773"
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                           yFract="0.79713579"
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                           y3="2.33523"
                           yFract="0.45172389"
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                           yFract="0.45545725"
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                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O2Ag16">
                     <atomArray count="2 16" elementType="O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                           id="a1"
                           x3="3.00146"
                           xFract="0.33604563"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
                           zFract="0.04999987"/>
                     <atom elementType="Ag"
                           id="a2"
                           x3="4.48636"
                           xFract="0.33604611"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a3"
                           x3="5.98242"
                           xFract="0.8360463"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a4"
                           x3="7.46732"
                           xFract="0.83604678"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.83238"
                           zFract="0.05000009"/>
                     <atom elementType="Ag"
                           id="a5"
                           x3="4.34121"
                           xFract="0.48604463"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
                     <atom elementType="Ag"
                           id="a6"
                           x3="5.82611"
                           xFract="0.48604607"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.20399"
                           zFract="0.15000014"/>
                     <atom elementType="Ag"
                           id="a7"
                           x3="7.32217"
                           xFract="0.9860453"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.20399"
                           zFract="0.15000013"/>
                     <atom elementType="Ag"
                           id="a8"
                           x3="8.80706"
                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
                     <atom elementType="Ag"
                           id="a9"
                           x3="1.19567"
                           xFract="0.13393108"
                           y3="0.69139"
                           yFract="0.13374159"
                           z3="6.19825"
                           zFract="0.24955533"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.68917"
                           xFract="0.13565926"
                           y3="3.27323"
                           yFract="0.6331694"
                           z3="6.33877"
                           zFract="0.24782359"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.17758"
                           xFract="0.63364785"
                           y3="0.69599"
                           yFract="0.13463141"
                           z3="6.37874"
                           zFract="0.24946683"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67107"
                           xFract="0.63589083"
                           y3="3.27247"
                           yFract="0.63302239"
                           z3="6.52199"
                           zFract="0.24785456"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.52336"
                           xFract="0.29378133"
                           y3="1.3436"
                           yFract="0.25990426"
                           z3="8.74438"
                           zFract="0.34944045"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.02596"
                           xFract="0.28005967"
                           y3="4.10162"
                           yFract="0.7934121"
                           z3="8.84239"
                           zFract="0.3456917"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.5146"
                           xFract="0.79546773"
                           y3="1.3440"
                           yFract="0.25998163"
                           z3="8.93684"
                           zFract="0.34982434"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.00651"
                           xFract="0.77910123"
                           y3="4.11086"
                           yFract="0.79519947"
                           z3="9.01904"
                           zFract="0.3454428"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.93635"
                           xFract="0.43485485"
                           y3="2.33916"
                           yFract="0.4524841"
                           z3="10.09118"
                           zFract="0.39955379"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.92394"
                           xFract="0.93436805"
                           y3="2.35576"
                           yFract="0.45569518"
                           z3="10.27646"
                           zFract="0.39962963"/>
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                  <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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O2Ag16">
                     <atomArray count="2 16" elementType="O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                           id="a1"
                           x3="3.00146"
                           xFract="0.33604563"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
                           zFract="0.04999987"/>
                     <atom elementType="Ag"
                           id="a2"
                           x3="4.48636"
                           xFract="0.33604611"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a3"
                           x3="5.98242"
                           xFract="0.8360463"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a4"
                           x3="7.46732"
                           xFract="0.83604678"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.83238"
                           zFract="0.05000009"/>
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                           id="a5"
                           x3="4.34121"
                           xFract="0.48604463"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
                     <atom elementType="Ag"
                           id="a6"
                           x3="5.82611"
                           xFract="0.48604607"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.20399"
                           zFract="0.15000014"/>
                     <atom elementType="Ag"
                           id="a7"
                           x3="7.32217"
                           xFract="0.9860453"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.20399"
                           zFract="0.15000013"/>
                     <atom elementType="Ag"
                           id="a8"
                           x3="8.80706"
                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
                     <atom elementType="Ag"
                           id="a9"
                           x3="1.19643"
                           xFract="0.13415684"
                           y3="0.69037"
                           yFract="0.13354428"
                           z3="6.19059"
                           zFract="0.24924156"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.68946"
                           xFract="0.13573777"
                           y3="3.27292"
                           yFract="0.63310943"
                           z3="6.33445"
                           zFract="0.2476466"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.17795"
                           xFract="0.63382554"
                           y3="0.69479"
                           yFract="0.13439928"
                           z3="6.37106"
                           zFract="0.24915348"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67159"
                           xFract="0.63603972"
                           y3="3.27183"
                           yFract="0.63289859"
                           z3="6.51765"
                           zFract="0.24767665"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.52367"
                           xFract="0.29215575"
                           y3="1.36101"
                           yFract="0.26327202"
                           z3="8.73381"
                           zFract="0.34898206"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.02562"
                           xFract="0.28172262"
                           y3="4.08377"
                           yFract="0.78995922"
                           z3="8.83411"
                           zFract="0.34537971"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.51481"
                           xFract="0.79391403"
                           y3="1.36049"
                           yFract="0.26317144"
                           z3="8.92417"
                           zFract="0.34928163"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.00768"
                           xFract="0.78122462"
                           y3="4.09086"
                           yFract="0.7913307"
                           z3="9.01208"
                           zFract="0.34518414"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.9384"
                           xFract="0.43444133"
                           y3="2.34702"
                           yFract="0.45400453"
                           z3="10.1107"
                           zFract="0.40033577"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.92068"
                           xFract="0.93358613"
                           y3="2.3582"
                           yFract="0.45616717"
                           z3="10.29299"
                           zFract="0.40031044"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                  <formula concise="O2Ag16">
                     <atomArray count="2 16" elementType="O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                           id="a1"
                           x3="3.00146"
                           xFract="0.33604563"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
                           zFract="0.04999987"/>
                     <atom elementType="Ag"
                           id="a2"
                           x3="4.48636"
                           xFract="0.33604611"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a3"
                           x3="5.98242"
                           xFract="0.8360463"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a4"
                           x3="7.46732"
                           xFract="0.83604678"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.83238"
                           zFract="0.05000009"/>
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                           xFract="0.48604463"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
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                           xFract="0.48604607"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.20399"
                           zFract="0.15000014"/>
                     <atom elementType="Ag"
                           id="a7"
                           x3="7.32217"
                           xFract="0.9860453"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.20399"
                           zFract="0.15000013"/>
                     <atom elementType="Ag"
                           id="a8"
                           x3="8.80706"
                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
                     <atom elementType="Ag"
                           id="a9"
                           x3="1.1960"
                           xFract="0.13402882"
                           y3="0.69095"
                           yFract="0.13365648"
                           z3="6.19491"
                           zFract="0.24941851"/>
                     <atom elementType="Ag"
                           id="a10"
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                           xFract="0.13569456"
                           y3="3.27309"
                           yFract="0.63314232"
                           z3="6.33689"
                           zFract="0.24774656"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.17774"
                           xFract="0.63372479"
                           y3="0.69547"
                           yFract="0.13453082"
                           z3="6.37539"
                           zFract="0.24933015"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.6713"
                           xFract="0.63595639"
                           y3="3.27219"
                           yFract="0.63296822"
                           z3="6.5201"
                           zFract="0.24777708"/>
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                           id="a13"
                           x3="2.5235"
                           xFract="0.2930725"
                           y3="1.3512"
                           yFract="0.26137439"
                           z3="8.73977"
                           zFract="0.34924051"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.02581"
                           xFract="0.28078417"
                           y3="4.09384"
                           yFract="0.79190714"
                           z3="8.83878"
                           zFract="0.34555567"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.51469"
                           xFract="0.79479002"
                           y3="1.35119"
                           yFract="0.26137246"
                           z3="8.93131"
                           zFract="0.34958748"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.00702"
                           xFract="0.78002701"
                           y3="4.10214"
                           yFract="0.79351268"
                           z3="9.01601"
                           zFract="0.34533022"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.93725"
                           xFract="0.4346753"
                           y3="2.34259"
                           yFract="0.4531476"
                           z3="10.0997"
                           zFract="0.39989509"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.92252"
                           xFract="0.93402773"
                           y3="2.35682"
                           yFract="0.45590023"
                           z3="10.28367"
                           zFract="0.39992659"/>
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                  <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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O2Ag16">
                     <atomArray count="2 16" elementType="O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                           id="a1"
                           x3="3.00146"
                           xFract="0.33604563"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
                           zFract="0.04999987"/>
                     <atom elementType="Ag"
                           id="a2"
                           x3="4.48636"
                           xFract="0.33604611"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a3"
                           x3="5.98242"
                           xFract="0.8360463"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a4"
                           x3="7.46732"
                           xFract="0.83604678"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.83238"
                           zFract="0.05000009"/>
                     <atom elementType="Ag"
                           id="a5"
                           x3="4.34121"
                           xFract="0.48604463"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
                     <atom elementType="Ag"
                           id="a6"
                           x3="5.82611"
                           xFract="0.48604607"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.20399"
                           zFract="0.15000014"/>
                     <atom elementType="Ag"
                           id="a7"
                           x3="7.32217"
                           xFract="0.9860453"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.20399"
                           zFract="0.15000013"/>
                     <atom elementType="Ag"
                           id="a8"
                           x3="8.80706"
                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
                     <atom elementType="Ag"
                           id="a9"
                           x3="1.19623"
                           xFract="0.13411751"
                           y3="0.69043"
                           yFract="0.13355589"
                           z3="6.19396"
                           zFract="0.24937983"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.68931"
                           xFract="0.13571358"
                           y3="3.27291"
                           yFract="0.6331075"
                           z3="6.33511"
                           zFract="0.24767398"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.17822"
                           xFract="0.63391226"
                           y3="0.69436"
                           yFract="0.13431611"
                           z3="6.37485"
                           zFract="0.24930847"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67139"
                           xFract="0.63598401"
                           y3="3.27206"
                           yFract="0.63294308"
                           z3="6.51847"
                           zFract="0.24771036"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.52454"
                           xFract="0.29287982"
                           y3="1.35501"
                           yFract="0.26211139"
                           z3="8.74103"
                           zFract="0.34928392"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.02575"
                           xFract="0.28070954"
                           y3="4.09451"
                           yFract="0.79203675"
                           z3="8.83665"
                           zFract="0.34546772"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.5134"
                           xFract="0.7942682"
                           y3="1.35436"
                           yFract="0.26198566"
                           z3="8.93152"
                           zFract="0.34959471"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.00723"
                           xFract="0.78002369"
                           y3="4.10254"
                           yFract="0.79359006"
                           z3="9.01422"
                           zFract="0.34525589"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.93681"
                           xFract="0.43483757"
                           y3="2.34014"
                           yFract="0.45267367"
                           z3="10.10075"
                           zFract="0.39994269"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.92285"
                           xFract="0.93434421"
                           y3="2.35411"
                           yFract="0.45537601"
                           z3="10.28516"
                           zFract="0.39999064"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O2Ag16">
                     <atomArray count="2 16" elementType="O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                           id="a1"
                           x3="3.00146"
                           xFract="0.33604563"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
                           zFract="0.04999987"/>
                     <atom elementType="Ag"
                           id="a2"
                           x3="4.48636"
                           xFract="0.33604611"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a3"
                           x3="5.98242"
                           xFract="0.8360463"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a4"
                           x3="7.46732"
                           xFract="0.83604678"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.83238"
                           zFract="0.05000009"/>
                     <atom elementType="Ag"
                           id="a5"
                           x3="4.34121"
                           xFract="0.48604463"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
                     <atom elementType="Ag"
                           id="a6"
                           x3="5.82611"
                           xFract="0.48604607"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.20399"
                           zFract="0.15000014"/>
                     <atom elementType="Ag"
                           id="a7"
                           x3="7.32217"
                           xFract="0.9860453"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.20399"
                           zFract="0.15000013"/>
                     <atom elementType="Ag"
                           id="a8"
                           x3="8.80706"
                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
                     <atom elementType="Ag"
                           id="a9"
                           x3="1.19647"
                           xFract="0.13421076"
                           y3="0.68988"
                           yFract="0.1334495"
                           z3="6.19296"
                           zFract="0.24933912"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.68933"
                           xFract="0.1357362"
                           y3="3.27271"
                           yFract="0.63306881"
                           z3="6.33322"
                           zFract="0.24759691"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.17872"
                           xFract="0.63410886"
                           y3="0.69319"
                           yFract="0.13408978"
                           z3="6.37427"
                           zFract="0.24928518"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67149"
                           xFract="0.63601524"
                           y3="3.27191"
                           yFract="0.63291406"
                           z3="6.51674"
                           zFract="0.24763956"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.52566"
                           xFract="0.2926755"
                           y3="1.35908"
                           yFract="0.26289869"
                           z3="8.74238"
                           zFract="0.34933045"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.02568"
                           xFract="0.28062746"
                           y3="4.09524"
                           yFract="0.79217796"
                           z3="8.83439"
                           zFract="0.34537439"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.51202"
                           xFract="0.79371297"
                           y3="1.35772"
                           yFract="0.26263561"
                           z3="8.93175"
                           zFract="0.3496027"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.00745"
                           xFract="0.78001916"
                           y3="4.10297"
                           yFract="0.79367324"
                           z3="9.01231"
                           zFract="0.34517658"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.93635"
                           xFract="0.43501191"
                           y3="2.33753"
                           yFract="0.4521688"
                           z3="10.10186"
                           zFract="0.39999303"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.92321"
                           xFract="0.9346821"
                           y3="2.35123"
                           yFract="0.45481891"
                           z3="10.28674"
                           zFract="0.40005854"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O2Ag16">
                     <atomArray count="2 16" elementType="O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                           id="a1"
                           x3="3.00146"
                           xFract="0.33604563"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
                           zFract="0.04999987"/>
                     <atom elementType="Ag"
                           id="a2"
                           x3="4.48636"
                           xFract="0.33604611"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a3"
                           x3="5.98242"
                           xFract="0.8360463"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a4"
                           x3="7.46732"
                           xFract="0.83604678"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.83238"
                           zFract="0.05000009"/>
                     <atom elementType="Ag"
                           id="a5"
                           x3="4.34121"
                           xFract="0.48604463"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
                     <atom elementType="Ag"
                           id="a6"
                           x3="5.82611"
                           xFract="0.48604607"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.20399"
                           zFract="0.15000014"/>
                     <atom elementType="Ag"
                           id="a7"
                           x3="7.32217"
                           xFract="0.9860453"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.20399"
                           zFract="0.15000013"/>
                     <atom elementType="Ag"
                           id="a8"
                           x3="8.80706"
                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
                     <atom elementType="Ag"
                           id="a9"
                           x3="1.19652"
                           xFract="0.13422878"
                           y3="0.68978"
                           yFract="0.13343016"
                           z3="6.19277"
                           zFract="0.24933136"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.68933"
                           xFract="0.13574006"
                           y3="3.27267"
                           yFract="0.63306107"
                           z3="6.33287"
                           zFract="0.24758265"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.17882"
                           xFract="0.63414683"
                           y3="0.69297"
                           yFract="0.13404723"
                           z3="6.37417"
                           zFract="0.24928116"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67151"
                           xFract="0.63602052"
                           y3="3.27189"
                           yFract="0.63291019"
                           z3="6.51642"
                           zFract="0.24762645"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.52587"
                           xFract="0.29263846"
                           y3="1.35983"
                           yFract="0.26304377"
                           z3="8.74263"
                           zFract="0.34933906"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.02566"
                           xFract="0.28061158"
                           y3="4.09537"
                           yFract="0.7922031"
                           z3="8.83397"
                           zFract="0.34535707"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.51177"
                           xFract="0.79361129"
                           y3="1.35834"
                           yFract="0.26275554"
                           z3="8.93179"
                           zFract="0.34960406"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.0075"
                           xFract="0.78001983"
                           y3="4.10305"
                           yFract="0.79368871"
                           z3="9.01196"
                           zFract="0.34516202"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.93627"
                           xFract="0.43504474"
                           y3="2.33705"
                           yFract="0.45207595"
                           z3="10.10206"
                           zFract="0.40000211"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.92328"
                           xFract="0.93474491"
                           y3="2.3507"
                           yFract="0.45471638"
                           z3="10.28703"
                           zFract="0.400071"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O2Ag16">
                     <atomArray count="2 16" elementType="O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                           id="a1"
                           x3="3.00146"
                           xFract="0.33604563"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
                           zFract="0.04999987"/>
                     <atom elementType="Ag"
                           id="a2"
                           x3="4.48636"
                           xFract="0.33604611"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a3"
                           x3="5.98242"
                           xFract="0.8360463"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a4"
                           x3="7.46732"
                           xFract="0.83604678"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.83238"
                           zFract="0.05000009"/>
                     <atom elementType="Ag"
                           id="a5"
                           x3="4.34121"
                           xFract="0.48604463"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
                     <atom elementType="Ag"
                           id="a6"
                           x3="5.82611"
                           xFract="0.48604607"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.20399"
                           zFract="0.15000014"/>
                     <atom elementType="Ag"
                           id="a7"
                           x3="7.32217"
                           xFract="0.9860453"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.20399"
                           zFract="0.15000013"/>
                     <atom elementType="Ag"
                           id="a8"
                           x3="8.80706"
                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
                     <atom elementType="Ag"
                           id="a9"
                           x3="1.1965"
                           xFract="0.13422157"
                           y3="0.68982"
                           yFract="0.13343789"
                           z3="6.19284"
                           zFract="0.24933422"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.68933"
                           xFract="0.13573813"
                           y3="3.27269"
                           yFract="0.63306494"
                           z3="6.3330"
                           zFract="0.24758794"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.17878"
                           xFract="0.63413242"
                           y3="0.69305"
                           yFract="0.1340627"
                           z3="6.37421"
                           zFract="0.24928278"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.6715"
                           xFract="0.63601788"
                           y3="3.2719"
                           yFract="0.63291213"
                           z3="6.51654"
                           zFract="0.24763137"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.52579"
                           xFract="0.29265298"
                           y3="1.35954"
                           yFract="0.26298767"
                           z3="8.74253"
                           zFract="0.34933559"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.02567"
                           xFract="0.28061808"
                           y3="4.09532"
                           yFract="0.79219343"
                           z3="8.83413"
                           zFract="0.34536366"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.51187"
                           xFract="0.79365023"
                           y3="1.35811"
                           yFract="0.26271105"
                           z3="8.93178"
                           zFract="0.34960374"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.00748"
                           xFract="0.78001937"
                           y3="4.10302"
                           yFract="0.79368291"
                           z3="9.01209"
                           zFract="0.34516743"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.9363"
                           xFract="0.43503147"
                           y3="2.33724"
                           yFract="0.4521127"
                           z3="10.10199"
                           zFract="0.3999989"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.92325"
                           xFract="0.93472061"
                           y3="2.3509"
                           yFract="0.45475507"
                           z3="10.28692"
                           zFract="0.40006628"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O2Ag16">
                     <atomArray count="2 16" elementType="O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                           id="a1"
                           x3="3.00146"
                           xFract="0.33604563"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
                           zFract="0.04999987"/>
                     <atom elementType="Ag"
                           id="a2"
                           x3="4.48636"
                           xFract="0.33604611"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a3"
                           x3="5.98242"
                           xFract="0.8360463"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a4"
                           x3="7.46732"
                           xFract="0.83604678"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.83238"
                           zFract="0.05000009"/>
                     <atom elementType="Ag"
                           id="a5"
                           x3="4.34121"
                           xFract="0.48604463"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
                     <atom elementType="Ag"
                           id="a6"
                           x3="5.82611"
                           xFract="0.48604607"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.20399"
                           zFract="0.15000014"/>
                     <atom elementType="Ag"
                           id="a7"
                           x3="7.32217"
                           xFract="0.9860453"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.20399"
                           zFract="0.15000013"/>
                     <atom elementType="Ag"
                           id="a8"
                           x3="8.80706"
                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
                     <atom elementType="Ag"
                           id="a9"
                           x3="1.19678"
                           xFract="0.13426565"
                           y3="0.68985"
                           yFract="0.1334437"
                           z3="6.19304"
                           zFract="0.24934166"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.68966"
                           xFract="0.13583781"
                           y3="3.27223"
                           yFract="0.63297596"
                           z3="6.33169"
                           zFract="0.24753419"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.17899"
                           xFract="0.6341898"
                           y3="0.69282"
                           yFract="0.13401821"
                           z3="6.37434"
                           zFract="0.24928791"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67147"
                           xFract="0.63605043"
                           y3="3.27151"
                           yFract="0.63283669"
                           z3="6.51517"
                           zFract="0.24757597"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.52536"
                           xFract="0.29258953"
                           y3="1.35945"
                           yFract="0.26297026"
                           z3="8.74242"
                           zFract="0.3493323"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.02594"
                           xFract="0.28052268"
                           y3="4.09678"
                           yFract="0.79247585"
                           z3="8.83349"
                           zFract="0.34533469"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.51212"
                           xFract="0.79363531"
                           y3="1.3587"
                           yFract="0.26282518"
                           z3="8.93144"
                           zFract="0.34958835"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.00744"
                           xFract="0.77999243"
                           y3="4.10323"
                           yFract="0.79372353"
                           z3="9.01193"
                           zFract="0.34516068"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.93582"
                           xFract="0.43490085"
                           y3="2.33776"
                           yFract="0.45221329"
                           z3="10.10297"
                           zFract="0.40003943"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.92291"
                           xFract="0.93467322"
                           y3="2.3508"
                           yFract="0.45473573"
                           z3="10.28683"
                           zFract="0.4000636"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O2Ag16">
                     <atomArray count="2 16" elementType="O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                           id="a1"
                           x3="3.00146"
                           xFract="0.33604563"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
                           zFract="0.04999987"/>
                     <atom elementType="Ag"
                           id="a2"
                           x3="4.48636"
                           xFract="0.33604611"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a3"
                           x3="5.98242"
                           xFract="0.8360463"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a4"
                           x3="7.46732"
                           xFract="0.83604678"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.83238"
                           zFract="0.05000009"/>
                     <atom elementType="Ag"
                           id="a5"
                           x3="4.34121"
                           xFract="0.48604463"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
                     <atom elementType="Ag"
                           id="a6"
                           x3="5.82611"
                           xFract="0.48604607"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.20399"
                           zFract="0.15000014"/>
                     <atom elementType="Ag"
                           id="a7"
                           x3="7.32217"
                           xFract="0.9860453"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.20399"
                           zFract="0.15000013"/>
                     <atom elementType="Ag"
                           id="a8"
                           x3="8.80706"
                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
                     <atom elementType="Ag"
                           id="a9"
                           x3="1.19702"
                           xFract="0.13430398"
                           y3="0.68987"
                           yFract="0.13344757"
                           z3="6.19322"
                           zFract="0.24934839"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.68995"
                           xFract="0.13592499"
                           y3="3.27183"
                           yFract="0.63289859"
                           z3="6.33053"
                           zFract="0.24748659"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.17918"
                           xFract="0.63424191"
                           y3="0.69261"
                           yFract="0.13397759"
                           z3="6.37445"
                           zFract="0.24929224"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67144"
                           xFract="0.63607816"
                           y3="3.27117"
                           yFract="0.63277092"
                           z3="6.51396"
                           zFract="0.24752704"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.52498"
                           xFract="0.29253446"
                           y3="1.35936"
                           yFract="0.26295285"
                           z3="8.74232"
                           zFract="0.34932929"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.02618"
                           xFract="0.2804396"
                           y3="4.09806"
                           yFract="0.79272345"
                           z3="8.83293"
                           zFract="0.34530933"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.51234"
                           xFract="0.79362211"
                           y3="1.35922"
                           yFract="0.26292577"
                           z3="8.93115"
                           zFract="0.34957518"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.0074"
                           xFract="0.77996837"
                           y3="4.10341"
                           yFract="0.79375835"
                           z3="9.01178"
                           zFract="0.34515439"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.93541"
                           xFract="0.43478679"
                           y3="2.33823"
                           yFract="0.4523042"
                           z3="10.10384"
                           zFract="0.40007537"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.9226"
                           xFract="0.93462989"
                           y3="2.35071"
                           yFract="0.45471832"
                           z3="10.28676"
                           zFract="0.40006164"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O2Ag16">
                     <atomArray count="2 16" elementType="O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                           id="a1"
                           x3="3.00146"
                           xFract="0.33604563"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
                           zFract="0.04999987"/>
                     <atom elementType="Ag"
                           id="a2"
                           x3="4.48636"
                           xFract="0.33604611"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a3"
                           x3="5.98242"
                           xFract="0.8360463"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a4"
                           x3="7.46732"
                           xFract="0.83604678"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.83238"
                           zFract="0.05000009"/>
                     <atom elementType="Ag"
                           id="a5"
                           x3="4.34121"
                           xFract="0.48604463"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
                     <atom elementType="Ag"
                           id="a6"
                           x3="5.82611"
                           xFract="0.48604607"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.20399"
                           zFract="0.15000014"/>
                     <atom elementType="Ag"
                           id="a7"
                           x3="7.32217"
                           xFract="0.9860453"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.20399"
                           zFract="0.15000013"/>
                     <atom elementType="Ag"
                           id="a8"
                           x3="8.80706"
                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
                     <atom elementType="Ag"
                           id="a9"
                           x3="1.19747"
                           xFract="0.13436886"
                           y3="0.68998"
                           yFract="0.13346884"
                           z3="6.19319"
                           zFract="0.24934588"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.69043"
                           xFract="0.13607873"
                           y3="3.27107"
                           yFract="0.63275157"
                           z3="6.32883"
                           zFract="0.24741695"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.1793"
                           xFract="0.63426974"
                           y3="0.69253"
                           yFract="0.13396211"
                           z3="6.37476"
                           zFract="0.24930473"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67139"
                           xFract="0.63611698"
                           y3="3.27068"
                           yFract="0.63267613"
                           z3="6.5123"
                           zFract="0.24745997"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.52537"
                           xFract="0.29256326"
                           y3="1.35974"
                           yFract="0.26302636"
                           z3="8.74237"
                           zFract="0.34932981"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.02642"
                           xFract="0.28046637"
                           y3="4.0982"
                           yFract="0.79275054"
                           z3="8.83301"
                           zFract="0.3453118"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.51158"
                           xFract="0.79337129"
                           y3="1.3605"
                           yFract="0.26317337"
                           z3="8.93074"
                           zFract="0.34955846"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.0074"
                           xFract="0.77996644"
                           y3="4.10343"
                           yFract="0.79376222"
                           z3="9.01184"
                           zFract="0.34515681"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.93465"
                           xFract="0.4345302"
                           y3="2.33957"
                           yFract="0.45256341"
                           z3="10.10374"
                           zFract="0.40007124"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.92218"
                           xFract="0.93450067"
                           y3="2.35132"
                           yFract="0.45483632"
                           z3="10.28646"
                           zFract="0.40004954"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O2Ag16">
                     <atomArray count="2 16" elementType="O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                           id="a1"
                           x3="3.00146"
                           xFract="0.33604563"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
                           zFract="0.04999987"/>
                     <atom elementType="Ag"
                           id="a2"
                           x3="4.48636"
                           xFract="0.33604611"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a3"
                           x3="5.98242"
                           xFract="0.8360463"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a4"
                           x3="7.46732"
                           xFract="0.83604678"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.83238"
                           zFract="0.05000009"/>
                     <atom elementType="Ag"
                           id="a5"
                           x3="4.34121"
                           xFract="0.48604463"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
                     <atom elementType="Ag"
                           id="a6"
                           x3="5.82611"
                           xFract="0.48604607"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.20399"
                           zFract="0.15000014"/>
                     <atom elementType="Ag"
                           id="a7"
                           x3="7.32217"
                           xFract="0.9860453"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.20399"
                           zFract="0.15000013"/>
                     <atom elementType="Ag"
                           id="a8"
                           x3="8.80706"
                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
                     <atom elementType="Ag"
                           id="a9"
                           x3="1.19765"
                           xFract="0.13439519"
                           y3="0.69002"
                           yFract="0.13347658"
                           z3="6.19318"
                           zFract="0.24934496"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.69062"
                           xFract="0.13613855"
                           y3="3.27078"
                           yFract="0.63269548"
                           z3="6.32816"
                           zFract="0.24738949"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.17934"
                           xFract="0.63428031"
                           y3="0.69249"
                           yFract="0.13395437"
                           z3="6.37488"
                           zFract="0.2493096"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67138"
                           xFract="0.63613362"
                           y3="3.27049"
                           yFract="0.63263938"
                           z3="6.51166"
                           zFract="0.24743409"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.52552"
                           xFract="0.29257397"
                           y3="1.35989"
                           yFract="0.26305537"
                           z3="8.7424"
                           zFract="0.34933044"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.02652"
                           xFract="0.28047832"
                           y3="4.09825"
                           yFract="0.79276021"
                           z3="8.83304"
                           zFract="0.3453127"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.51129"
                           xFract="0.79327447"
                           y3="1.3610"
                           yFract="0.26327009"
                           z3="8.93058"
                           zFract="0.34955191"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.0074"
                           xFract="0.77996548"
                           y3="4.10344"
                           yFract="0.79376415"
                           z3="9.01186"
                           zFract="0.34515762"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.93436"
                           xFract="0.43443049"
                           y3="2.3401"
                           yFract="0.45266593"
                           z3="10.1037"
                           zFract="0.40006956"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.92202"
                           xFract="0.93445071"
                           y3="2.35156"
                           yFract="0.45488274"
                           z3="10.28634"
                           zFract="0.40004468"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O2Ag16">
                     <atomArray count="2 16" elementType="O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                           id="a1"
                           x3="3.00146"
                           xFract="0.33604563"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
                           zFract="0.04999987"/>
                     <atom elementType="Ag"
                           id="a2"
                           x3="4.48636"
                           xFract="0.33604611"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a3"
                           x3="5.98242"
                           xFract="0.8360463"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a4"
                           x3="7.46732"
                           xFract="0.83604678"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.83238"
                           zFract="0.05000009"/>
                     <atom elementType="Ag"
                           id="a5"
                           x3="4.34121"
                           xFract="0.48604463"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
                     <atom elementType="Ag"
                           id="a6"
                           x3="5.82611"
                           xFract="0.48604607"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.20399"
                           zFract="0.15000014"/>
                     <atom elementType="Ag"
                           id="a7"
                           x3="7.32217"
                           xFract="0.9860453"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.20399"
                           zFract="0.15000013"/>
                     <atom elementType="Ag"
                           id="a8"
                           x3="8.80706"
                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
                     <atom elementType="Ag"
                           id="a9"
                           x3="1.19771"
                           xFract="0.13440429"
                           y3="0.69003"
                           yFract="0.13347852"
                           z3="6.19318"
                           zFract="0.24934479"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.69068"
                           xFract="0.13615825"
                           y3="3.27068"
                           yFract="0.63267613"
                           z3="6.32793"
                           zFract="0.24738007"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.17936"
                           xFract="0.63428462"
                           y3="0.69248"
                           yFract="0.13395244"
                           z3="6.37492"
                           zFract="0.2493112"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67137"
                           xFract="0.63613772"
                           y3="3.27043"
                           yFract="0.63262777"
                           z3="6.51144"
                           zFract="0.2474252"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.52557"
                           xFract="0.29257754"
                           y3="1.35994"
                           yFract="0.26306504"
                           z3="8.7424"
                           zFract="0.34933024"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.02655"
                           xFract="0.28048143"
                           y3="4.09827"
                           yFract="0.79276408"
                           z3="8.83305"
                           zFract="0.34531301"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.51119"
                           xFract="0.79324132"
                           y3="1.36117"
                           yFract="0.26330297"
                           z3="8.93052"
                           zFract="0.34954946"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.0074"
                           xFract="0.77996548"
                           y3="4.10344"
                           yFract="0.79376415"
                           z3="9.01187"
                           zFract="0.34515803"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.93425"
                           xFract="0.43439469"
                           y3="2.34028"
                           yFract="0.45270075"
                           z3="10.10369"
                           zFract="0.40006917"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.92197"
                           xFract="0.93443365"
                           y3="2.35165"
                           yFract="0.45490015"
                           z3="10.2863"
                           zFract="0.40004304"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O2Ag16">
                     <atomArray count="2 16" elementType="O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                           id="a1"
                           x3="3.00146"
                           xFract="0.33604563"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
                           zFract="0.04999987"/>
                     <atom elementType="Ag"
                           id="a2"
                           x3="4.48636"
                           xFract="0.33604611"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a3"
                           x3="5.98242"
                           xFract="0.8360463"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a4"
                           x3="7.46732"
                           xFract="0.83604678"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.83238"
                           zFract="0.05000009"/>
                     <atom elementType="Ag"
                           id="a5"
                           x3="4.34121"
                           xFract="0.48604463"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
                     <atom elementType="Ag"
                           id="a6"
                           x3="5.82611"
                           xFract="0.48604607"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.20399"
                           zFract="0.15000014"/>
                     <atom elementType="Ag"
                           id="a7"
                           x3="7.32217"
                           xFract="0.9860453"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.20399"
                           zFract="0.15000013"/>
                     <atom elementType="Ag"
                           id="a8"
                           x3="8.80706"
                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
                     <atom elementType="Ag"
                           id="a9"
                           x3="1.19781"
                           xFract="0.13442781"
                           y3="0.68996"
                           yFract="0.13346497"
                           z3="6.19309"
                           zFract="0.24934096"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.69067"
                           xFract="0.13615753"
                           y3="3.27067"
                           yFract="0.6326742"
                           z3="6.32808"
                           zFract="0.24738625"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.17932"
                           xFract="0.6342943"
                           y3="0.69231"
                           yFract="0.13391956"
                           z3="6.37506"
                           zFract="0.24931727"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67144"
                           xFract="0.63614464"
                           y3="3.27048"
                           yFract="0.63263744"
                           z3="6.51162"
                           zFract="0.24743232"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.52545"
                           xFract="0.29252658"
                           y3="1.36026"
                           yFract="0.26312694"
                           z3="8.74255"
                           zFract="0.34933622"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.02628"
                           xFract="0.28045059"
                           y3="4.09812"
                           yFract="0.79273506"
                           z3="8.83304"
                           zFract="0.34531349"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.51065"
                           xFract="0.79314496"
                           y3="1.36123"
                           yFract="0.26331458"
                           z3="8.93025"
                           zFract="0.34953968"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.00763"
                           xFract="0.77997901"
                           y3="4.1037"
                           yFract="0.79381445"
                           z3="9.01154"
                           zFract="0.34514357"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.93464"
                           xFract="0.43442349"
                           y3="2.34066"
                           yFract="0.45277426"
                           z3="10.10314"
                           zFract="0.40004514"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.92166"
                           xFract="0.9343036"
                           y3="2.35246"
                           yFract="0.45505684"
                           z3="10.28594"
                           zFract="0.40002791"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O2Ag16">
                     <atomArray count="2 16" elementType="O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                           id="a1"
                           x3="3.00146"
                           xFract="0.33604563"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
                           zFract="0.04999987"/>
                     <atom elementType="Ag"
                           id="a2"
                           x3="4.48636"
                           xFract="0.33604611"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a3"
                           x3="5.98242"
                           xFract="0.8360463"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a4"
                           x3="7.46732"
                           xFract="0.83604678"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.83238"
                           zFract="0.05000009"/>
                     <atom elementType="Ag"
                           id="a5"
                           x3="4.34121"
                           xFract="0.48604463"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
                     <atom elementType="Ag"
                           id="a6"
                           x3="5.82611"
                           xFract="0.48604607"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.20399"
                           zFract="0.15000014"/>
                     <atom elementType="Ag"
                           id="a7"
                           x3="7.32217"
                           xFract="0.9860453"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.20399"
                           zFract="0.15000013"/>
                     <atom elementType="Ag"
                           id="a8"
                           x3="8.80706"
                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
                     <atom elementType="Ag"
                           id="a9"
                           x3="1.19803"
                           xFract="0.13448109"
                           y3="0.68979"
                           yFract="0.13343209"
                           z3="6.19291"
                           zFract="0.2493333"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.69064"
                           xFract="0.13615443"
                           y3="3.27065"
                           yFract="0.63267033"
                           z3="6.3284"
                           zFract="0.24739944"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.17925"
                           xFract="0.6343211"
                           y3="0.69191"
                           yFract="0.13384218"
                           z3="6.37539"
                           zFract="0.24933153"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.6716"
                           xFract="0.63615992"
                           y3="3.2706"
                           yFract="0.63266066"
                           z3="6.51203"
                           zFract="0.24744851"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.52519"
                           xFract="0.29241166"
                           y3="1.3610"
                           yFract="0.26327009"
                           z3="8.74288"
                           zFract="0.3493493"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.02569"
                           xFract="0.28038439"
                           y3="4.09778"
                           yFract="0.79266929"
                           z3="8.8330"
                           zFract="0.34531383"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.50944"
                           xFract="0.79293044"
                           y3="1.36135"
                           yFract="0.26333779"
                           z3="8.92964"
                           zFract="0.34951759"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.00816"
                           xFract="0.78001202"
                           y3="4.10428"
                           yFract="0.79392664"
                           z3="9.01081"
                           zFract="0.34511155"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.93551"
                           xFract="0.43448559"
                           y3="2.34153"
                           yFract="0.45294255"
                           z3="10.1019"
                           zFract="0.39999098"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.92096"
                           xFract="0.93400889"
                           y3="2.3543"
                           yFract="0.45541276"
                           z3="10.28514"
                           zFract="0.39999428"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O2Ag16">
                     <atomArray count="2 16" elementType="O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                           id="a1"
                           x3="3.00146"
                           xFract="0.33604563"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
                           zFract="0.04999987"/>
                     <atom elementType="Ag"
                           id="a2"
                           x3="4.48636"
                           xFract="0.33604611"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a3"
                           x3="5.98242"
                           xFract="0.8360463"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a4"
                           x3="7.46732"
                           xFract="0.83604678"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.83238"
                           zFract="0.05000009"/>
                     <atom elementType="Ag"
                           id="a5"
                           x3="4.34121"
                           xFract="0.48604463"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
                     <atom elementType="Ag"
                           id="a6"
                           x3="5.82611"
                           xFract="0.48604607"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.20399"
                           zFract="0.15000014"/>
                     <atom elementType="Ag"
                           id="a7"
                           x3="7.32217"
                           xFract="0.9860453"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.20399"
                           zFract="0.15000013"/>
                     <atom elementType="Ag"
                           id="a8"
                           x3="8.80706"
                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
                     <atom elementType="Ag"
                           id="a9"
                           x3="1.19791"
                           xFract="0.13445229"
                           y3="0.68988"
                           yFract="0.1334495"
                           z3="6.19301"
                           zFract="0.24933756"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.69066"
                           xFract="0.13615682"
                           y3="3.27066"
                           yFract="0.63267226"
                           z3="6.32823"
                           zFract="0.24739243"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.17929"
                           xFract="0.63430757"
                           y3="0.69212"
                           yFract="0.1338828"
                           z3="6.37522"
                           zFract="0.24932417"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67151"
                           xFract="0.6361506"
                           y3="3.27054"
                           yFract="0.63264905"
                           z3="6.51181"
                           zFract="0.24743983"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.52533"
                           xFract="0.29247272"
                           y3="1.36061"
                           yFract="0.26319465"
                           z3="8.7427"
                           zFract="0.34934215"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.02601"
                           xFract="0.28042072"
                           y3="4.09796"
                           yFract="0.79270411"
                           z3="8.83302"
                           zFract="0.34531358"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.51008"
                           xFract="0.79304454"
                           y3="1.36128"
                           yFract="0.26332425"
                           z3="8.92997"
                           zFract="0.34952958"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.00788"
                           xFract="0.77999492"
                           y3="4.10397"
                           yFract="0.79386668"
                           z3="9.0112"
                           zFract="0.34512865"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.93505"
                           xFract="0.43445275"
                           y3="2.34107"
                           yFract="0.45285357"
                           z3="10.10256"
                           zFract="0.40001979"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.92133"
                           xFract="0.93416538"
                           y3="2.35332"
                           yFract="0.45522319"
                           z3="10.28557"
                           zFract="0.40001236"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O2Ag16">
                     <atomArray count="2 16" elementType="O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                           id="a1"
                           x3="3.00146"
                           xFract="0.33604563"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.46751"
                           zFract="0.04999987"/>
                     <atom elementType="Ag"
                           id="a2"
                           x3="4.48636"
                           xFract="0.33604611"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a3"
                           x3="5.98242"
                           xFract="0.8360463"
                           y3="1.73722"
                           yFract="0.3360456"
                           z3="1.64995"
                           zFract="0.05000019"/>
                     <atom elementType="Ag"
                           id="a4"
                           x3="7.46732"
                           xFract="0.83604678"
                           y3="4.32202"
                           yFract="0.83604599"
                           z3="1.83238"
                           zFract="0.05000009"/>
                     <atom elementType="Ag"
                           id="a5"
                           x3="4.34121"
                           xFract="0.48604463"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.02155"
                           zFract="0.14999981"/>
                     <atom elementType="Ag"
                           id="a6"
                           x3="5.82611"
                           xFract="0.48604607"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.20399"
                           zFract="0.15000014"/>
                     <atom elementType="Ag"
                           id="a7"
                           x3="7.32217"
                           xFract="0.9860453"
                           y3="2.51266"
                           yFract="0.48604572"
                           z3="4.20399"
                           zFract="0.15000013"/>
                     <atom elementType="Ag"
                           id="a8"
                           x3="8.80706"
                           xFract="0.98604507"
                           y3="5.09745"
                           yFract="0.98604417"
                           z3="4.38642"
                           zFract="0.15000008"/>
                     <atom elementType="Ag"
                           id="a9"
                           x3="1.19793"
                           xFract="0.1344595"
                           y3="0.68984"
                           yFract="0.13344176"
                           z3="6.19296"
                           zFract="0.24933552"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.69065"
                           xFract="0.13615611"
                           y3="3.27065"
                           yFract="0.63267033"
                           z3="6.32843"
                           zFract="0.24740065"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.17932"
                           xFract="0.63432128"
                           y3="0.69203"
                           yFract="0.13386539"
                           z3="6.37518"
                           zFract="0.24932259"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67151"
                           xFract="0.63614386"
                           y3="3.27061"
                           yFract="0.63266259"
                           z3="6.5120"
                           zFract="0.2474475"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.52503"
                           xFract="0.29241566"
                           y3="1.36068"
                           yFract="0.26320819"
                           z3="8.74276"
                           zFract="0.34934525"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.02592"
                           xFract="0.28036612"
                           y3="4.09837"
                           yFract="0.79278342"
                           z3="8.83271"
                           zFract="0.34530053"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.50998"
                           xFract="0.79303836"
                           y3="1.36117"
                           yFract="0.26330297"
                           z3="8.92965"
                           zFract="0.3495169"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.00792"
                           xFract="0.77996213"
                           y3="4.10438"
                           yFract="0.79394599"
                           z3="9.01081"
                           zFract="0.345112"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.93509"
                           xFract="0.43443827"
                           y3="2.34129"
                           yFract="0.45289613"
                           z3="10.10234"
                           zFract="0.40001037"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.92122"
                           xFract="0.93407563"
                           y3="2.35406"
                           yFract="0.45536634"
                           z3="10.28531"
                           zFract="0.40000093"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O2Ag16">
                     <atomArray count="2 16" elementType="O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1757.8899999999994</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="18">-0.002 -0.000 -0.002 -0.000 -0.001 0.000 -0.001 0.000 -0.001 -0.003 -0.001 -0.003 0.008 0.004 0.008 0.004 -0.006 -0.006</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="18">-0.001 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.000 -0.002 -0.001 -0.002 -0.001 0.002 0.002 0.002 0.002 -0.353 -0.356</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="18">-0.000 -0.001 -0.000 -0.000 -0.001 -0.001 -0.001 -0.001 0.000 0.000 -0.000 0.000 -0.102 -0.018 -0.101 -0.018 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="18">-0.003 -0.002 -0.003 -0.002 -0.002 -0.001 -0.002 -0.001 -0.002 -0.004 -0.002 -0.004 -0.092 -0.011 -0.092 -0.012 -0.359 -0.361</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.710</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.243</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.953</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-20.84370971</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-20.83323380</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-20.84021774</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-8.0853</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2503297E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</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="Ag"
                        id="a1"
                        x3="3.00146"
                        xFract="0.33604563"
                        y3="1.73722"
                        yFract="0.3360456"
                        z3="1.46751"
                        zFract="0.04999987"/>
                  <atom elementType="Ag"
                        id="a2"
                        x3="4.48636"
                        xFract="0.33604611"
                        y3="4.32202"
                        yFract="0.83604599"
                        z3="1.64995"
                        zFract="0.05000019"/>
                  <atom elementType="Ag"
                        id="a3"
                        x3="5.98242"
                        xFract="0.8360463"
                        y3="1.73722"
                        yFract="0.3360456"
                        z3="1.64995"
                        zFract="0.05000019"/>
                  <atom elementType="Ag"
                        id="a4"
                        x3="7.46732"
                        xFract="0.83604678"
                        y3="4.32202"
                        yFract="0.83604599"
                        z3="1.83238"
                        zFract="0.05000009"/>
                  <atom elementType="Ag"
                        id="a5"
                        x3="4.34121"
                        xFract="0.48604463"
                        y3="2.51266"
                        yFract="0.48604572"
                        z3="4.02155"
                        zFract="0.14999981"/>
                  <atom elementType="Ag"
                        id="a6"
                        x3="5.82611"
                        xFract="0.48604607"
                        y3="5.09745"
                        yFract="0.98604417"
                        z3="4.20399"
                        zFract="0.15000014"/>
                  <atom elementType="Ag"
                        id="a7"
                        x3="7.32217"
                        xFract="0.9860453"
                        y3="2.51266"
                        yFract="0.48604572"
                        z3="4.20399"
                        zFract="0.15000013"/>
                  <atom elementType="Ag"
                        id="a8"
                        x3="8.80706"
                        xFract="0.98604507"
                        y3="5.09745"
                        yFract="0.98604417"
                        z3="4.38642"
                        zFract="0.15000008"/>
                  <atom elementType="Ag"
                        id="a9"
                        x3="1.19793"
                        xFract="0.1344595"
                        y3="0.68984"
                        yFract="0.13344176"
                        z3="6.19296"
                        zFract="0.24933552"/>
                  <atom elementType="Ag"
                        id="a10"
                        x3="2.69065"
                        xFract="0.13615611"
                        y3="3.27065"
                        yFract="0.63267033"
                        z3="6.32843"
                        zFract="0.24740065"/>
                  <atom elementType="Ag"
                        id="a11"
                        x3="4.17932"
                        xFract="0.63432128"
                        y3="0.69203"
                        yFract="0.13386539"
                        z3="6.37518"
                        zFract="0.24932259"/>
                  <atom elementType="Ag"
                        id="a12"
                        x3="5.67151"
                        xFract="0.63614386"
                        y3="3.27061"
                        yFract="0.63266259"
                        z3="6.5120"
                        zFract="0.2474475"/>
                  <atom elementType="Ag"
                        id="a13"
                        x3="2.52503"
                        xFract="0.29241566"
                        y3="1.36068"
                        yFract="0.26320819"
                        z3="8.74276"
                        zFract="0.34934525"/>
                  <atom elementType="Ag"
                        id="a14"
                        x3="4.02592"
                        xFract="0.28036612"
                        y3="4.09837"
                        yFract="0.79278342"
                        z3="8.83271"
                        zFract="0.34530053"/>
                  <atom elementType="Ag"
                        id="a15"
                        x3="5.50998"
                        xFract="0.79303836"
                        y3="1.36117"
                        yFract="0.26330297"
                        z3="8.92965"
                        zFract="0.3495169"/>
                  <atom elementType="Ag"
                        id="a16"
                        x3="7.00792"
                        xFract="0.77996213"
                        y3="4.10438"
                        yFract="0.79394599"
                        z3="9.01081"
                        zFract="0.345112"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.93509"
                        xFract="0.43443827"
                        y3="2.34129"
                        yFract="0.45289613"
                        z3="10.10234"
                        zFract="0.40001037"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.92122"
                        xFract="0.93407563"
                        y3="2.35406"
                        yFract="0.45536634"
                        z3="10.28531"
                        zFract="0.40000093"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="O2Ag16">
                  <atomArray count="2 16" elementType="O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1757.8899999999994</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
