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        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
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        xmlns:xi="http://www.w3.org/2001/XInclude"
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                  <bond atomRefs2="a287 a383" order="S"/>
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                  <bond atomRefs2="a288 a384" order="S"/>
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                  <bond atomRefs2="a291 a387" order="S"/>
                  <bond atomRefs2="a291 a323" order="S"/>
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                  <bond atomRefs2="a295 a391" order="S"/>
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                  <bond atomRefs2="a297 a393" order="S"/>
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                  <bond atomRefs2="a336 a368" order="S"/>
                  <bond atomRefs2="a336 a656" order="S"/>
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                  <bond atomRefs2="a342 a662" order="S"/>
                  <bond atomRefs2="a343 a663" order="S"/>
                  <bond atomRefs2="a344 a664" order="S"/>
                  <bond atomRefs2="a345 a665" order="S"/>
                  <bond atomRefs2="a346 a666" order="S"/>
                  <bond atomRefs2="a347 a667" order="S"/>
                  <bond atomRefs2="a348 a668" order="S"/>
                  <bond atomRefs2="a349 a669" order="S"/>
                  <bond atomRefs2="a350 a670" order="S"/>
                  <bond atomRefs2="a351 a671" order="S"/>
                  <bond atomRefs2="a352 a672" order="S"/>
                  <bond atomRefs2="a353 a673" order="S"/>
                  <bond atomRefs2="a354 a674" order="S"/>
                  <bond atomRefs2="a357 a675" order="S"/>
                  <bond atomRefs2="a358 a676" order="S"/>
                  <bond atomRefs2="a359 a679" order="S"/>
                  <bond atomRefs2="a360 a680" order="S"/>
                  <bond atomRefs2="a361 a681" order="S"/>
                  <bond atomRefs2="a362 a682" order="S"/>
                  <bond atomRefs2="a363 a683" order="S"/>
                  <bond atomRefs2="a364 a684" order="S"/>
                  <bond atomRefs2="a365 a685" order="S"/>
                  <bond atomRefs2="a366 a686" order="S"/>
                  <bond atomRefs2="a367 a687" order="S"/>
                  <bond atomRefs2="a368 a688" order="S"/>
                  <bond atomRefs2="a369 a689" order="S"/>
                  <bond atomRefs2="a370 a690" order="S"/>
               </bondArray>
               <formula concise="C256H352F32I66N32Sn16">
                  <atomArray count="256 352 32 66 32 16" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">14405.957522400164</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-07</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.5E-02</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0500</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">2446.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</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">--</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</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="6">PAW_PBE Sn_d 06Sep2000|PAW_PBE I 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE F 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="6">Sn I N C F H</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="6">14.000 7.000 5.000 4.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">16 66 32 256 32 352</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-4215.64230103</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-4215.64230103</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-4215.64230103</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5268</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1319338E+00</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">17.061752319</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">16.695102692</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">43.98341369644247</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">104.35</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="-2.88854"
                        xFract="0.03439381"
                        y3="0.0028"
                        yFract="0.00016771"
                        z3="13.5876"
                        zFract="0.3188705"/>
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                        id="a2"
                        x3="-2.88854"
                        xFract="0.0343974"
                        y3="8.35033"
                        yFract="0.50016644"
                        z3="13.58784"
                        zFract="0.31887613"/>
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                        id="a3"
                        x3="5.64222"
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                        y3="0.00285"
                        yFract="0.00017071"
                        z3="13.58752"
                        zFract="0.31886862"/>
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                        id="a4"
                        x3="5.64221"
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                        y3="8.35033"
                        yFract="0.50016644"
                        z3="13.58765"
                        zFract="0.31887167"/>
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                        id="a5"
                        x3="-5.83273"
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                        y3="8.36791"
                        yFract="0.50121944"
                        z3="29.54626"
                        zFract="0.69338446"/>
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                        id="a6"
                        x3="-5.76265"
                        xFract="0.10496706"
                        y3="-0.01305"
                        yFract="-0.00078167"
                        z3="29.53218"
                        zFract="0.69305403"/>
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                        id="a7"
                        x3="2.6479"
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                        yFract="0.49659653"
                        z3="29.57911"
                        zFract="0.69415537"/>
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                        id="a8"
                        x3="2.72718"
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                        y3="16.6590"
                        yFract="0.99783753"
                        z3="29.54137"
                        zFract="0.6932697"/>
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                        id="a9"
                        x3="1.37633"
                        xFract="0.28440114"
                        y3="4.17304"
                        yFract="0.24995593"
                        z3="13.59031"
                        zFract="0.3189341"/>
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                        id="a10"
                        x3="1.37624"
                        xFract="0.28439241"
                        y3="12.52054"
                        yFract="0.74995286"
                        z3="13.59008"
                        zFract="0.3189287"/>
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                        id="a11"
                        x3="9.9072"
                        xFract="0.78439658"
                        y3="4.17306"
                        yFract="0.24995713"
                        z3="13.59003"
                        zFract="0.31892753"/>
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                        id="a12"
                        x3="9.9071"
                        xFract="0.78438157"
                        y3="12.52054"
                        yFract="0.74995286"
                        z3="13.58942"
                        zFract="0.31891321"/>
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                        id="a13"
                        x3="-1.33541"
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                        y3="4.37234"
                        yFract="0.26189357"
                        z3="29.96406"
                        zFract="0.70318929"/>
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                        id="a14"
                        x3="-1.51839"
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                        y3="12.53815"
                        yFract="0.75100766"
                        z3="29.55466"
                        zFract="0.69358159"/>
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                        id="a15"
                        x3="7.02936"
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                        y3="4.16042"
                        yFract="0.24920002"
                        z3="29.52978"
                        zFract="0.69299771"/>
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                        y3="12.48707"
                        yFract="0.74794808"
                        z3="29.56902"
                        zFract="0.69391858"/>
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                        id="a17"
                        x3="-1.30471"
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                        y3="5.70503"
                        yFract="0.34171877"
                        z3="13.60579"
                        zFract="0.31929738"/>
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                        x3="-1.30489"
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