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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="a280 a312" order="S"/>
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                  <bond atomRefs2="a284 a380" order="S"/>
                  <bond atomRefs2="a284 a316" order="S"/>
                  <bond atomRefs2="a285 a381" order="S"/>
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                  <bond atomRefs2="a294 a326" order="S"/>
                  <bond atomRefs2="a295 a391" order="S"/>
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                  <bond atomRefs2="a301 a397" order="S"/>
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                  <bond atomRefs2="a335 a655" order="S"/>
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                  <bond atomRefs2="a341 a661" order="S"/>
                  <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="a356 a674" order="S"/>
                  <bond atomRefs2="a357 a675" order="S"/>
                  <bond atomRefs2="a358 a678" 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"/>
               </bondArray>
               <formula concise="C256H352F32I65N32Sn16">
                  <atomArray count="256 352 32 65 32 16" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">14279.053052400164</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">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">2439.0000</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">0.05</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 65 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">-7178.15738946</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-7178.14639204</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-7178.15189075</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.0387</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1480981E-02</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>
                  <atom elementType="Sn"
                        id="a1"
                        x3="-2.88931"
                        xFract="0.03435692"
                        y3="0.00303"
                        yFract="0.00018149"
                        z3="13.58815"
                        zFract="0.31888341"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="-2.88932"
                        xFract="0.03435843"
                        y3="8.35048"
                        yFract="0.50017542"
                        z3="13.58829"
                        zFract="0.31888669"/>
                  <atom elementType="Sn"
                        id="a3"
                        x3="5.64146"
                        xFract="0.53434755"
                        y3="0.00307"
                        yFract="0.00018389"
                        z3="13.58794"
                        zFract="0.31887848"/>
                  <atom elementType="Sn"
                        id="a4"
                        x3="5.64142"
                        xFract="0.53434656"
                        y3="8.35048"
                        yFract="0.50017542"
                        z3="13.58803"
                        zFract="0.31888059"/>
                  <atom elementType="Sn"
                        id="a5"
                        x3="-5.82385"
                        xFract="0.10183178"
                        y3="8.33892"
                        yFract="0.499483"
                        z3="29.56231"
                        zFract="0.69376112"/>
                  <atom elementType="Sn"
                        id="a6"
                        x3="-5.74013"
                        xFract="0.10680402"
                        y3="0.02005"
                        yFract="0.00120095"
                        z3="29.56667"
                        zFract="0.69386343"/>
                  <atom elementType="Sn"
                        id="a7"
                        x3="2.65726"
                        xFract="0.59932451"
                        y3="8.2882"
                        yFract="0.49644498"
                        z3="29.58963"
                        zFract="0.69440225"/>
                  <atom elementType="Sn"
                        id="a8"
                        x3="2.72513"
                        xFract="0.6025608"
                        y3="16.66857"
                        yFract="0.99841075"
                        z3="29.54016"
                        zFract="0.6932413"/>
                  <atom elementType="Sn"
                        id="a9"
                        x3="1.37525"
                        xFract="0.28437187"
                        y3="4.17246"
                        yFract="0.24992119"
                        z3="13.59258"
                        zFract="0.31898737"/>
                  <atom elementType="Sn"
                        id="a10"
                        x3="1.3751"
                        xFract="0.28435768"
                        y3="12.51996"
                        yFract="0.74991812"
                        z3="13.59222"
                        zFract="0.31897892"/>
                  <atom elementType="Sn"
                        id="a11"
                        x3="9.90621"
                        xFract="0.78437438"
                        y3="4.17248"
                        yFract="0.24992239"
                        z3="13.59242"
                        zFract="0.31898361"/>
                  <atom elementType="Sn"
                        id="a12"
                        x3="9.90601"
                        xFract="0.78434962"
                        y3="12.51995"
                        yFract="0.74991752"
                        z3="13.59155"
                        zFract="0.3189632"/>
                  <atom elementType="Sn"
                        id="a13"
                        x3="-1.44847"
                        xFract="0.36570587"
                        y3="4.31479"
                        yFract="0.25844645"
                        z3="30.05796"
                        zFract="0.70539291"/>
                  <atom elementType="Sn"
                        id="a14"
                        x3="-1.52288"
                        xFract="0.35388134"
                        y3="12.54494"
                        yFract="0.75141437"
                        z3="29.56011"
                        zFract="0.69370949"/>
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                        id="a15"
                        x3="7.03967"
                        xFract="0.85553119"
                        y3="4.1557"
                        yFract="0.24891731"
                        z3="29.54633"
                        zFract="0.6933861"/>
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                        id="a16"
                        x3="6.9863"
                        xFract="0.8527226"
                        y3="12.49319"
                        yFract="0.74831465"
                        z3="29.56764"
                        zFract="0.6938862"/>
                  <atom elementType="I"
                        id="a17"
                        x3="-1.31326"
                        xFract="0.12700259"
                        y3="5.70018"
                        yFract="0.34142827"
                        z3="13.60632"
                        zFract="0.31930981"/>
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                        id="a18"
                        x3="-1.31345"
                        xFract="0.12699175"
                        y3="14.04754"
                        yFract="0.84141681"
                        z3="13.60634"
                        zFract="0.31931028"/>
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                        id="a19"
                        x3="7.21751"
                        xFract="0.62699771"
                        y3="5.70011"
                        yFract="0.34142408"
                        z3="13.60641"
                        zFract="0.31931193"/>
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                        id="a20"
                        x3="7.21753"
                        xFract="0.62699859"
                        y3="14.04765"
                        yFract="0.8414234"
                        z3="13.60639"
                        zFract="0.31931146"/>
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                        id="a21"
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