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        xmlns:xi="http://www.w3.org/2001/XInclude"
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                  <bond atomRefs2="a289 a385" order="S"/>
                  <bond atomRefs2="a289 a321" order="S"/>
                  <bond atomRefs2="a290 a322" order="S"/>
                  <bond atomRefs2="a290 a386" order="S"/>
                  <bond atomRefs2="a291 a323" order="S"/>
                  <bond atomRefs2="a291 a387" order="S"/>
                  <bond atomRefs2="a292 a324" order="S"/>
                  <bond atomRefs2="a292 a388" order="S"/>
                  <bond atomRefs2="a293 a325" order="S"/>
                  <bond atomRefs2="a293 a389" order="S"/>
                  <bond atomRefs2="a294 a390" order="S"/>
                  <bond atomRefs2="a294 a326" order="S"/>
                  <bond atomRefs2="a295 a391" order="S"/>
                  <bond atomRefs2="a295 a327" order="S"/>
                  <bond atomRefs2="a296 a328" order="S"/>
                  <bond atomRefs2="a296 a392" order="S"/>
                  <bond atomRefs2="a297 a329" order="S"/>
                  <bond atomRefs2="a297 a393" order="S"/>
                  <bond atomRefs2="a298 a330" order="S"/>
                  <bond atomRefs2="a298 a394" order="S"/>
                  <bond atomRefs2="a299 a331" order="S"/>
                  <bond atomRefs2="a299 a395" order="S"/>
                  <bond atomRefs2="a300 a332" order="S"/>
                  <bond atomRefs2="a300 a396" order="S"/>
                  <bond atomRefs2="a301 a333" order="S"/>
                  <bond atomRefs2="a301 a397" order="S"/>
                  <bond atomRefs2="a302 a334" order="S"/>
                  <bond atomRefs2="a302 a398" order="S"/>
                  <bond atomRefs2="a303 a335" order="S"/>
                  <bond atomRefs2="a303 a399" order="S"/>
                  <bond atomRefs2="a304 a336" order="S"/>
                  <bond atomRefs2="a304 a400" order="S"/>
                  <bond atomRefs2="a305 a337" order="S"/>
                  <bond atomRefs2="a305 a401" order="S"/>
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                  <bond atomRefs2="a308 a340" order="S"/>
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                  <bond atomRefs2="a309 a629" order="S"/>
                  <bond atomRefs2="a309 a341" order="S"/>
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                  <bond atomRefs2="a325 a357" order="S"/>
                  <bond atomRefs2="a325 a645" order="S"/>
                  <bond atomRefs2="a326 a646" order="S"/>
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                  <bond atomRefs2="a329 a649" order="S"/>
                  <bond atomRefs2="a329 a361" order="S"/>
                  <bond atomRefs2="a330 a650" order="S"/>
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                  <bond atomRefs2="a331 a651" order="S"/>
                  <bond atomRefs2="a331 a363" order="S"/>
                  <bond atomRefs2="a332 a364" order="S"/>
                  <bond atomRefs2="a332 a652" order="S"/>
                  <bond atomRefs2="a333 a365" order="S"/>
                  <bond atomRefs2="a333 a653" order="S"/>
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                  <bond atomRefs2="a334 a654" order="S"/>
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                  <bond atomRefs2="a335 a655" order="S"/>
                  <bond atomRefs2="a336 a368" order="S"/>
                  <bond atomRefs2="a336 a656" order="S"/>
                  <bond atomRefs2="a337 a369" order="S"/>
                  <bond atomRefs2="a337 a657" order="S"/>
                  <bond atomRefs2="a338 a658" order="S"/>
                  <bond atomRefs2="a339 a659" order="S"/>
                  <bond atomRefs2="a340 a660" order="S"/>
                  <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="a360 a678" order="S"/>
                  <bond atomRefs2="a361 a679" order="S"/>
                  <bond atomRefs2="a362 a684" order="S"/>
                  <bond atomRefs2="a363 a685" order="S"/>
                  <bond atomRefs2="a366 a688" order="S"/>
                  <bond atomRefs2="a367 a689" order="S"/>
               </bondArray>
               <formula concise="C256H352F32I64N32Sn17">
                  <atomArray count="256 352 32 64 32 17" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">14270.858582400166</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">0.1E-06</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">-1</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">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">0.20</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">--</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>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">118.710 126.904 14.001 12.011 18.998 1.000</array>
                  <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">17 64 32 256 32 352</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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               </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">-4217.63265915</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-4217.38976279</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-4217.51121097</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.2957</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">16.916244507</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">16.639328003</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">64.49797058072606</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">100.47</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="12.53561"
                        xFract="0.9994499"
                        y3="0.00318"
                        yFract="0.00019111"
                        z3="23.66208"
                        zFract="0.37307332"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="12.52174"
                        xFract="0.99940514"
                        y3="8.31963"
                        yFract="0.49999796"
                        z3="23.73306"
                        zFract="0.37419244"/>
                  <atom elementType="Sn"
                        id="a3"
                        x3="4.06674"
                        xFract="0.50041805"
                        y3="0.00962"
                        yFract="0.00057815"
                        z3="23.80891"
                        zFract="0.37538834"/>
                  <atom elementType="Sn"
                        id="a4"
                        x3="4.0538"
                        xFract="0.49882804"
                        y3="8.31701"
                        yFract="0.4998405"
                        z3="23.73336"
                        zFract="0.37419717"/>
                  <atom elementType="Sn"
                        id="a5"
                        x3="-7.33451"
                        xFract="0.00069662"
                        y3="16.63797"
                        yFract="0.99991839"
                        z3="39.76562"
                        zFract="0.62697327"/>
                  <atom elementType="Sn"
                        id="a6"
                        x3="-7.32267"
                        xFract="0.00058839"
                        y3="8.31953"
                        yFract="0.49999195"
                        z3="39.69162"
                        zFract="0.62580653"/>
                  <atom elementType="Sn"
                        id="a7"
                        x3="1.13094"
                        xFract="0.49951908"
                        y3="16.63073"
                        yFract="0.99948327"
                        z3="39.61813"
                        zFract="0.62464784"/>
                  <atom elementType="Sn"
                        id="a8"
                        x3="1.14527"
                        xFract="0.50118646"
                        y3="8.32401"
                        yFract="0.50026119"
                        z3="39.69324"
                        zFract="0.62583208"/>
                  <atom elementType="Sn"
                        id="a9"
                        x3="-0.16059"
                        xFract="0.24957071"
                        y3="4.17614"
                        yFract="0.25098009"
                        z3="23.72195"
                        zFract="0.37401727"/>
                  <atom elementType="Sn"
                        id="a10"
                        x3="-0.1653"
                        xFract="0.24928977"
                        y3="12.46454"
                        yFract="0.74910117"
                        z3="23.72172"
                        zFract="0.37401364"/>
                  <atom elementType="Sn"
                        id="a11"
                        x3="8.29973"
                        xFract="0.74946889"
                        y3="4.18211"
                        yFract="0.25133888"
                        z3="23.70073"
                        zFract="0.3736827"/>
                  <atom elementType="Sn"
                        id="a12"
                        x3="8.28116"
                        xFract="0.74825089"
                        y3="12.44573"
                        yFract="0.74797071"
                        z3="23.68972"
                        zFract="0.37350911"/>
                  <atom elementType="Sn"
                        id="a13"
                        x3="-3.07887"
                        xFract="0.25174122"
                        y3="4.19576"
                        yFract="0.25215922"
                        z3="39.7174"
                        zFract="0.626213"/>
                  <atom elementType="Sn"
                        id="a14"
                        x3="-3.10264"
                        xFract="0.25054508"
                        y3="12.45571"
                        yFract="0.7485705"
                        z3="39.73654"
                        zFract="0.62651477"/>
                  <atom elementType="Sn"
                        id="a15"
                        x3="5.3672"
                        xFract="0.75100112"
                        y3="4.17421"
                        yFract="0.2508641"
                        z3="39.71487"
                        zFract="0.62617311"/>
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                        id="a16"
                        x3="5.35923"
                        xFract="0.75034454"
                        y3="12.46526"
                        yFract="0.74914444"
                        z3="39.69789"
                        zFract="0.62590539"/>
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                        id="a17"
                        x3="2.57288"
                        xFract="0.49765092"
                        y3="0.07856"
                        yFract="0.00472134"
                        z3="31.64182"
                        zFract="0.49888762"/>
                  <atom elementType="I"
                        id="a18"
                        x3="-2.84013"
                        xFract="0.09146397"
                        y3="5.67928"
                        yFract="0.34131667"
                        z3="23.74884"
                        zFract="0.37444124"/>
                  <atom elementType="I"
                        id="a19"
                        x3="-2.83924"
                        xFract="0.09128855"
                        y3="13.99035"
                        yFract="0.84080018"
                        z3="23.72796"
                        zFract="0.37411203"/>
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                        id="a20"
                        x3="5.61539"
                        xFract="0.59137173"
                        y3="5.67414"
                        yFract="0.34100776"
                        z3="23.75448"
                        zFract="0.37453016"/>
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                        id="a21"
                        x3="5.62607"
                        xFract="0.59169107"
                        y3="14.00382"
                        yFract="0.84160971"
                        z3="23.72591"
                        zFract="0.3740797"/>
                  <atom elementType="I"
                        id="a22"
                        x3="-5.76855"
                        xFract="0.09234485"
                        y3="5.67969"
                        yFract="0.34134131"
                        z3="39.68109"
                        zFract="0.62564051"/>
                  <atom elementType="I"
                        id="a23"
                        x3="-5.76014"
                        xFract="0.09287826"
                        y3="13.99598"
                        yFract="0.84113854"
                        z3="39.68441"
                        zFract="0.62569286"/>
                  <atom elementType="I"
                        id="a24"
                        x3="2.68923"
                        xFract="0.59236437"
                        y3="5.66973"
                        yFract="0.34074273"
                        z3="39.68473"
                        zFract="0.6256979"/>
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