<?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">
         <dummy/>
         <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">2025-04-07T10:36:26.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">24.445825</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">24.445824562619787</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.44582452493818</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">7.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ag"
                        id="a1"
                        x3="-1.07598314"
                        xFract="0.336046"
                        y3="-0.1292399"
                        yFract="0.336046"
                        z3="17.58170752"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a2"
                        x3="-2.56646114"
                        xFract="0.336046"
                        y3="-0.1292399"
                        yFract="0.836046"
                        z3="29.71340402"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a3"
                        x3="-1.07598314"
                        xFract="0.836046"
                        y3="-0.1292399"
                        yFract="0.336046"
                        z3="29.80462002"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a4"
                        x3="-2.56646114"
                        xFract="0.836046"
                        y3="-0.1292399"
                        yFract="0.836046"
                        z3="41.93631652"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a5"
                        x3="-1.67161316"
                        xFract="0.486045"
                        y3="-0.3877197"
                        yFract="0.486045"
                        z3="27.31438081"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a6"
                        x3="-3.16209116"
                        xFract="0.486045"
                        y3="-0.3877197"
                        yFract="0.986045"
                        z3="39.44607731"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a7"
                        x3="-1.67161316"
                        xFract="0.986045"
                        y3="-0.3877197"
                        yFract="0.486045"
                        z3="39.53729331"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a8"
                        x3="-3.16209116"
                        xFract="0.986045"
                        y3="-0.3877197"
                        yFract="0.986045"
                        z3="51.66898981"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a9"
                        x3="-0.77342065"
                        xFract="0.13596754"
                        y3="-0.64077435"
                        yFract="0.13596754"
                        z3="12.63779509"
                        zFract="0.24790113"/>
                  <atom elementType="Ag"
                        id="a10"
                        x3="-2.26389865"
                        xFract="0.13596754"
                        y3="-0.64077435"
                        yFract="0.63596754"
                        z3="24.76949159"
                        zFract="0.24790113"/>
                  <atom elementType="Ag"
                        id="a11"
                        x3="-0.77342065"
                        xFract="0.63596754"
                        y3="-0.64077435"
                        yFract="0.13596754"
                        z3="24.86070759"
                        zFract="0.24790113"/>
                  <atom elementType="Ag"
                        id="a12"
                        x3="-2.26389865"
                        xFract="0.63596754"
                        y3="-0.64077435"
                        yFract="0.63596754"
                        z3="36.99240409"
                        zFract="0.24790113"/>
                  <atom elementType="Ag"
                        id="a13"
                        x3="-1.36548965"
                        xFract="0.28522141"
                        y3="-0.89692188"
                        yFract="0.28522141"
                        z3="22.31228082"
                        zFract="0.34699883"/>
                  <atom elementType="Ag"
                        id="a14"
                        x3="-2.85596765"
                        xFract="0.28522141"
                        y3="-0.89692188"
                        yFract="0.78522141"
                        z3="34.44397732"
                        zFract="0.34699883"/>
                  <atom elementType="Ag"
                        id="a15"
                        x3="-1.36548965"
                        xFract="0.78522141"
                        y3="-0.89692188"
                        yFract="0.28522141"
                        z3="34.53519332"
                        zFract="0.34699883"/>
                  <atom elementType="Ag"
                        id="a16"
                        x3="-2.85596765"
                        xFract="0.78522141"
                        y3="-0.89692188"
                        yFract="0.78522141"
                        z3="46.66688982"
                        zFract="0.34699883"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <formula concise="Ag16">
                  <atomArray count="16" elementType="Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1725.8911999999996</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </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">174.9440</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE|Ag|06Sep2000</array>
                  <array dictRef="cc:atomType" size="1">Ag</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">107.868</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">11.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">16</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>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1792">-15.2291 -14.4899 -14.4246 -14.4246 -14.4241 -14.3340 -14.3340 -14.3332 -14.3075 -14.3072 -14.3072 -14.2561 -14.1306 -14.0410 -14.0404 -14.0404 -13.9010 -13.9004 -13.9004 -13.6685 -13.6682 -13.6682 -13.2118 -13.2097 -13.2097 -13.2023 -13.2023 -13.2014 -13.2009 -13.2001 -13.1669 -13.1654 -13.1590 -13.1181 -13.1181 -13.1161 -12.9396 -12.9388 -12.8927 -12.8789 -12.8788 -12.5905 -12.5897 -12.5897 -12.4558 -12.4519 -12.4519 -12.3661 -12.3596 -12.2164 -12.2157 -12.2157 -12.2125 -12.2121 -12.0598 -12.0598 -12.0594 -11.9078 -11.9067 -11.8397 -11.8397 -11.8397 -11.7766 -11.7766 -11.7762 -11.7248 -11.7232 -11.7232 -11.7167 -11.7140 -11.6476 -11.6476 -11.6471 -11.6269 -11.6269 -11.6266 -11.4876 -11.4875 -11.4875 -11.4634 -11.4633 -11.4633 -11.4122 -8.6948 -8.2254 -8.2254 -8.2193 -7.5886 -7.5786 -7.5786 -7.3068 -7.0352 -7.0352 -7.0344 -6.7407 -6.7346 -6.7346 -4.8476 -4.8476 -4.8344 -3.9723 -3.9710 -3.9710 -3.5808 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                           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="1.21442"
                           xFract="0.13596697"
                           y3="0.7029"
                           yFract="0.13596807"
                           z3="6.15937"
                           zFract="0.24790125"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.69932"
                           xFract="0.13596745"
                           y3="3.2877"
                           yFract="0.63596846"
                           z3="6.3418"
                           zFract="0.24790116"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.19538"
                           xFract="0.63596764"
                           y3="0.7029"
                           yFract="0.13596807"
                           z3="6.3418"
                           zFract="0.24790116"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.68027"
                           xFract="0.63596644"
                           y3="3.2877"
                           yFract="0.63596846"
                           z3="6.52423"
                           zFract="0.24790109"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.54751"
                           xFract="0.28522082"
                           y3="1.47448"
                           yFract="0.28522151"
                           z3="8.69081"
                           zFract="0.34699897"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.03241"
                           xFract="0.2852213"
                           y3="4.05928"
                           yFract="0.7852219"
                           z3="8.87324"
                           zFract="0.34699888"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.52847"
                           xFract="0.78522149"
                           y3="1.47448"
                           yFract="0.28522151"
                           z3="8.87324"
                           zFract="0.34699888"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.01337"
                           xFract="0.78522197"
                           y3="4.05928"
                           yFract="0.7852219"
                           z3="9.05567"
                           zFract="0.34699878"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 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 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Ag16">
                     <atomArray count="16" elementType="Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1725.8911999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </molecule>
               <molecule id="calculation.position.2">
                  <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="1.21438"
                           xFract="0.13596315"
                           y3="0.70287"
                           yFract="0.13596227"
                           z3="6.15988"
                           zFract="0.24792226"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.69927"
                           xFract="0.13596195"
                           y3="3.28767"
                           yFract="0.63596266"
                           z3="6.34231"
                           zFract="0.24792219"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.19533"
                           xFract="0.63596214"
                           y3="0.70287"
                           yFract="0.13596227"
                           z3="6.34231"
                           zFract="0.24792219"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.68023"
                           xFract="0.63596262"
                           y3="3.28767"
                           yFract="0.63596266"
                           z3="6.52474"
                           zFract="0.2479221"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.54756"
                           xFract="0.28522632"
                           y3="1.47451"
                           yFract="0.28522732"
                           z3="8.6902"
                           zFract="0.34697385"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.03246"
                           xFract="0.28522679"
                           y3="4.05931"
                           yFract="0.7852277"
                           z3="8.87263"
                           zFract="0.34697375"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.52852"
                           xFract="0.78522699"
                           y3="1.47451"
                           yFract="0.28522732"
                           z3="8.87263"
                           zFract="0.34697376"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.01341"
                           xFract="0.78522579"
                           y3="4.05931"
                           yFract="0.7852277"
                           z3="9.05506"
                           zFract="0.34697369"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 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 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Ag16">
                     <atomArray count="16" elementType="Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1725.8911999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </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="1.21424"
                           xFract="0.13594738"
                           y3="0.70279"
                           yFract="0.13594679"
                           z3="6.16142"
                           zFract="0.24798572"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.69914"
                           xFract="0.13594786"
                           y3="3.28759"
                           yFract="0.63594718"
                           z3="6.34385"
                           zFract="0.24798563"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.1952"
                           xFract="0.63594805"
                           y3="0.70279"
                           yFract="0.13594679"
                           z3="6.34385"
                           zFract="0.24798563"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.68009"
                           xFract="0.63594685"
                           y3="3.28759"
                           yFract="0.63594718"
                           z3="6.52629"
                           zFract="0.24798597"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.54771"
                           xFract="0.28524377"
                           y3="1.47459"
                           yFract="0.28524279"
                           z3="8.68837"
                           zFract="0.3468985"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.03261"
                           xFract="0.28524425"
                           y3="4.05939"
                           yFract="0.78524318"
                           z3="8.8708"
                           zFract="0.3468984"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.52867"
                           xFract="0.78524444"
                           y3="1.47459"
                           yFract="0.28524279"
                           z3="8.8708"
                           zFract="0.34689841"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.01356"
                           xFract="0.78524324"
                           y3="4.05939"
                           yFract="0.78524318"
                           z3="9.05323"
                           zFract="0.34689834"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 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 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Ag16">
                     <atomArray count="16" elementType="Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1725.8911999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </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"/>
                     <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="1.21397"
                           xFract="0.13591654"
                           y3="0.70264"
                           yFract="0.13591778"
                           z3="6.1645"
                           zFract="0.24811261"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.69887"
                           xFract="0.13591799"
                           y3="3.28743"
                           yFract="0.63591623"
                           z3="6.34694"
                           zFract="0.24811294"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.19493"
                           xFract="0.63591721"
                           y3="0.70264"
                           yFract="0.13591778"
                           z3="6.34694"
                           zFract="0.24811293"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67982"
                           xFract="0.63591698"
                           y3="3.28743"
                           yFract="0.63591623"
                           z3="6.52937"
                           zFract="0.24811287"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.5480"
                           xFract="0.28527603"
                           y3="1.47476"
                           yFract="0.28527568"
                           z3="8.68471"
                           zFract="0.34674781"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.0329"
                           xFract="0.28527651"
                           y3="4.05956"
                           yFract="0.78527606"
                           z3="8.86714"
                           zFract="0.34674771"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.52896"
                           xFract="0.7852767"
                           y3="1.47476"
                           yFract="0.28527568"
                           z3="8.86714"
                           zFract="0.34674772"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.01386"
                           xFract="0.78527718"
                           y3="4.05956"
                           yFract="0.78527606"
                           z3="9.04957"
                           zFract="0.34674762"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 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 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Ag16">
                     <atomArray count="16" elementType="Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1725.8911999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </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>
                  </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="1.21343"
                           xFract="0.1358568"
                           y3="0.70232"
                           yFract="0.13585588"
                           z3="6.17067"
                           zFract="0.24836682"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.69832"
                           xFract="0.1358556"
                           y3="3.28712"
                           yFract="0.63585626"
                           z3="6.3531"
                           zFract="0.24836675"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.19438"
                           xFract="0.6358558"
                           y3="0.70232"
                           yFract="0.13585588"
                           z3="6.3531"
                           zFract="0.24836675"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67928"
                           xFract="0.63585627"
                           y3="3.28712"
                           yFract="0.63585626"
                           z3="6.53553"
                           zFract="0.24836666"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.54859"
                           xFract="0.28534126"
                           y3="1.47511"
                           yFract="0.28534338"
                           z3="8.67739"
                           zFract="0.34644639"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.03349"
                           xFract="0.28534271"
                           y3="4.0599"
                           yFract="0.78534183"
                           z3="8.85982"
                           zFract="0.34644631"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.52955"
                           xFract="0.78534194"
                           y3="1.47511"
                           yFract="0.28534338"
                           z3="8.85982"
                           zFract="0.34644629"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.01445"
                           xFract="0.78534338"
                           y3="4.0599"
                           yFract="0.78534183"
                           z3="9.04225"
                           zFract="0.34644621"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 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 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Ag16">
                     <atomArray count="16" elementType="Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1725.8911999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </molecule>
               <molecule id="calculation.position.6">
                  <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="1.21355"
                           xFract="0.13587019"
                           y3="0.70239"
                           yFract="0.13586942"
                           z3="6.16922"
                           zFract="0.2483071"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.69845"
                           xFract="0.13587066"
                           y3="3.28719"
                           yFract="0.6358698"
                           z3="6.35165"
                           zFract="0.24830701"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.19451"
                           xFract="0.63587086"
                           y3="0.70239"
                           yFract="0.13586942"
                           z3="6.35165"
                           zFract="0.24830701"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67941"
                           xFract="0.63587133"
                           y3="3.28719"
                           yFract="0.6358698"
                           z3="6.53408"
                           zFract="0.24830692"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.54846"
                           xFract="0.28532717"
                           y3="1.47503"
                           yFract="0.28532791"
                           z3="8.67911"
                           zFract="0.34651719"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.03335"
                           xFract="0.28532693"
                           y3="4.05982"
                           yFract="0.78532636"
                           z3="8.86154"
                           zFract="0.34651713"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.52941"
                           xFract="0.78532616"
                           y3="1.47503"
                           yFract="0.28532791"
                           z3="8.86154"
                           zFract="0.34651712"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.01431"
                           xFract="0.7853276"
                           y3="4.05982"
                           yFract="0.78532636"
                           z3="9.04397"
                           zFract="0.34651704"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 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 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Ag16">
                     <atomArray count="16" elementType="Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1725.8911999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
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               </molecule>
               <molecule id="calculation.position.7">
                  <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="1.21345"
                           xFract="0.13585919"
                           y3="0.70233"
                           yFract="0.13585781"
                           z3="6.16861"
                           zFract="0.24828249"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.69834"
                           xFract="0.13585799"
                           y3="3.28713"
                           yFract="0.6358582"
                           z3="6.35105"
                           zFract="0.24828283"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.1944"
                           xFract="0.63585819"
                           y3="0.70233"
                           yFract="0.13585781"
                           z3="6.35105"
                           zFract="0.24828283"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.6793"
                           xFract="0.63585867"
                           y3="3.28713"
                           yFract="0.6358582"
                           z3="6.53348"
                           zFract="0.24828274"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.54875"
                           xFract="0.28535943"
                           y3="1.4752"
                           yFract="0.28536079"
                           z3="8.67822"
                           zFract="0.34647981"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.03365"
                           xFract="0.28535991"
                           y3="4.0600"
                           yFract="0.78536118"
                           z3="8.86065"
                           zFract="0.34647971"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.52971"
                           xFract="0.7853601"
                           y3="1.4752"
                           yFract="0.28536079"
                           z3="8.86065"
                           zFract="0.34647972"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.01461"
                           xFract="0.78536058"
                           y3="4.0600"
                           yFract="0.78536118"
                           z3="9.04309"
                           zFract="0.34648003"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 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 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Ag16">
                     <atomArray count="16" elementType="Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1725.8911999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </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="1.21313"
                           xFract="0.13582286"
                           y3="0.70215"
                           yFract="0.13582299"
                           z3="6.1668"
                           zFract="0.24820951"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.69803"
                           xFract="0.13582334"
                           y3="3.28695"
                           yFract="0.63582338"
                           z3="6.34923"
                           zFract="0.24820941"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.19409"
                           xFract="0.63582353"
                           y3="0.70215"
                           yFract="0.13582299"
                           z3="6.34923"
                           zFract="0.24820942"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67898"
                           xFract="0.63582234"
                           y3="3.28695"
                           yFract="0.63582338"
                           z3="6.53166"
                           zFract="0.24820935"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.54964"
                           xFract="0.28545957"
                           y3="1.47571"
                           yFract="0.28545944"
                           z3="8.67557"
                           zFract="0.34636844"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.03454"
                           xFract="0.28546005"
                           y3="4.06051"
                           yFract="0.78545983"
                           z3="8.8580"
                           zFract="0.34636834"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.5306"
                           xFract="0.78546024"
                           y3="1.47571"
                           yFract="0.28545944"
                           z3="8.8580"
                           zFract="0.34636835"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.0155"
                           xFract="0.78546072"
                           y3="4.06051"
                           yFract="0.78545983"
                           z3="9.04043"
                           zFract="0.34636825"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 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 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Ag16">
                     <atomArray count="16" elementType="Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1725.8911999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </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"/>
                     <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="1.2125"
                           xFract="0.13575285"
                           y3="0.70178"
                           yFract="0.13575142"
                           z3="6.16317"
                           zFract="0.24806313"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.69739"
                           xFract="0.13575165"
                           y3="3.28658"
                           yFract="0.63575181"
                           z3="6.3456"
                           zFract="0.24806306"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.19345"
                           xFract="0.63575184"
                           y3="0.70178"
                           yFract="0.13575142"
                           z3="6.3456"
                           zFract="0.24806306"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67835"
                           xFract="0.63575232"
                           y3="3.28658"
                           yFract="0.63575181"
                           z3="6.52803"
                           zFract="0.24806297"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.55143"
                           xFract="0.28566056"
                           y3="1.47674"
                           yFract="0.28565869"
                           z3="8.67025"
                           zFract="0.34614484"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.03632"
                           xFract="0.28565936"
                           y3="4.06154"
                           yFract="0.78565907"
                           z3="8.85268"
                           zFract="0.34614477"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.53238"
                           xFract="0.78565955"
                           y3="1.47674"
                           yFract="0.28565869"
                           z3="8.85268"
                           zFract="0.34614477"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.01728"
                           xFract="0.78566003"
                           y3="4.06154"
                           yFract="0.78565907"
                           z3="9.03512"
                           zFract="0.34614509"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 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 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Ag16">
                     <atomArray count="16" elementType="Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1725.8911999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
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               </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"/>
                     <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="1.21123"
                           xFract="0.13561017"
                           y3="0.70105"
                           yFract="0.13561021"
                           z3="6.1559"
                           zFract="0.24776997"/>
                     <atom elementType="Ag"
                           id="a10"
                           x3="2.69612"
                           xFract="0.13560897"
                           y3="3.28585"
                           yFract="0.6356106"
                           z3="6.33833"
                           zFract="0.24776991"/>
                     <atom elementType="Ag"
                           id="a11"
                           x3="4.19218"
                           xFract="0.63560916"
                           y3="0.70105"
                           yFract="0.13561021"
                           z3="6.33833"
                           zFract="0.24776991"/>
                     <atom elementType="Ag"
                           id="a12"
                           x3="5.67708"
                           xFract="0.63560964"
                           y3="3.28585"
                           yFract="0.6356106"
                           z3="6.52076"
                           zFract="0.24776981"/>
                     <atom elementType="Ag"
                           id="a13"
                           x3="2.55499"
                           xFract="0.28605822"
                           y3="1.47881"
                           yFract="0.2860591"
                           z3="8.65963"
                           zFract="0.3456985"/>
                     <atom elementType="Ag"
                           id="a14"
                           x3="4.03989"
                           xFract="0.2860587"
                           y3="4.06361"
                           yFract="0.78605949"
                           z3="8.84206"
                           zFract="0.3456984"/>
                     <atom elementType="Ag"
                           id="a15"
                           x3="5.53595"
                           xFract="0.7860589"
                           y3="1.47881"
                           yFract="0.2860591"
                           z3="8.84206"
                           zFract="0.34569841"/>
                     <atom elementType="Ag"
                           id="a16"
                           x3="7.02084"
                           xFract="0.7860577"
                           y3="4.06361"
                           yFract="0.78605949"
                           z3="9.02449"
                           zFract="0.34569834"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 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 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Ag16">
                     <atomArray count="16" elementType="Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1725.8911999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="16">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="16">0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="16">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="16">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-2.38420588</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-2.37183574</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-2.38008250</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-8.5739</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.9564115E-03</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="1.21123"
                        xFract="0.13561017"
                        y3="0.70105"
                        yFract="0.13561021"
                        z3="6.1559"
                        zFract="0.24776997"/>
                  <atom elementType="Ag"
                        id="a10"
                        x3="2.69612"
                        xFract="0.13560897"
                        y3="3.28585"
                        yFract="0.6356106"
                        z3="6.33833"
                        zFract="0.24776991"/>
                  <atom elementType="Ag"
                        id="a11"
                        x3="4.19218"
                        xFract="0.63560916"
                        y3="0.70105"
                        yFract="0.13561021"
                        z3="6.33833"
                        zFract="0.24776991"/>
                  <atom elementType="Ag"
                        id="a12"
                        x3="5.67708"
                        xFract="0.63560964"
                        y3="3.28585"
                        yFract="0.6356106"
                        z3="6.52076"
                        zFract="0.24776981"/>
                  <atom elementType="Ag"
                        id="a13"
                        x3="2.55499"
                        xFract="0.28605822"
                        y3="1.47881"
                        yFract="0.2860591"
                        z3="8.65963"
                        zFract="0.3456985"/>
                  <atom elementType="Ag"
                        id="a14"
                        x3="4.03989"
                        xFract="0.2860587"
                        y3="4.06361"
                        yFract="0.78605949"
                        z3="8.84206"
                        zFract="0.3456984"/>
                  <atom elementType="Ag"
                        id="a15"
                        x3="5.53595"
                        xFract="0.7860589"
                        y3="1.47881"
                        yFract="0.2860591"
                        z3="8.84206"
                        zFract="0.34569841"/>
                  <atom elementType="Ag"
                        id="a16"
                        x3="7.02084"
                        xFract="0.7860577"
                        y3="4.06361"
                        yFract="0.78605949"
                        z3="9.02449"
                        zFract="0.34569834"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 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 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="Ag16">
                  <atomArray count="16" elementType="Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1725.8911999999996</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
