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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="a282 a378" order="S"/>
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                  <bond atomRefs2="a283 a379" order="S"/>
                  <bond atomRefs2="a283 a315" order="S"/>
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                  <bond atomRefs2="a285 a381" order="S"/>
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                  <bond atomRefs2="a288 a384" order="S"/>
                  <bond atomRefs2="a288 a320" order="S"/>
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                  <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 a388" order="S"/>
                  <bond atomRefs2="a292 a324" order="S"/>
                  <bond atomRefs2="a293 a389" order="S"/>
                  <bond atomRefs2="a293 a325" order="S"/>
                  <bond atomRefs2="a294 a326" order="S"/>
                  <bond atomRefs2="a294 a390" order="S"/>
                  <bond atomRefs2="a295 a327" order="S"/>
                  <bond atomRefs2="a295 a391" order="S"/>
                  <bond atomRefs2="a296 a392" order="S"/>
                  <bond atomRefs2="a296 a328" order="S"/>
                  <bond atomRefs2="a297 a393" order="S"/>
                  <bond atomRefs2="a297 a329" order="S"/>
                  <bond atomRefs2="a298 a394" order="S"/>
                  <bond atomRefs2="a298 a330" order="S"/>
                  <bond atomRefs2="a299 a395" order="S"/>
                  <bond atomRefs2="a299 a331" order="S"/>
                  <bond atomRefs2="a300 a332" order="S"/>
                  <bond atomRefs2="a301 a333" order="S"/>
                  <bond atomRefs2="a302 a396" order="S"/>
                  <bond atomRefs2="a302 a334" order="S"/>
                  <bond atomRefs2="a303 a335" order="S"/>
                  <bond atomRefs2="a303 a397" order="S"/>
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                  <bond atomRefs2="a304 a336" order="S"/>
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                  <bond atomRefs2="a330 a650" order="S"/>
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                  <bond atomRefs2="a333 a653" order="S"/>
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                  <bond atomRefs2="a337 a657" order="S"/>
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                  <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="a354 a672" order="S"/>
                  <bond atomRefs2="a355 a673" order="S"/>
                  <bond atomRefs2="a356 a676" order="S"/>
                  <bond atomRefs2="a357 a677" 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"/>
               </bondArray>
               <formula concise="C256H352F32I64N32Sn15">
                  <atomArray count="256 352 32 64 32 15" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">14033.438582400166</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">2418.0000</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">15 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">-7107.90302136</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-7107.88088206</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-7107.89195171</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1672</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4939619E-01</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="-2.88687"
                        xFract="0.0349777"
                        y3="0.00118"
                        yFract="0.00007068"
                        z3="13.62002"
                        zFract="0.31963132"/>
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                        id="a2"
                        x3="-2.88722"
                        xFract="0.03498732"
                        y3="8.34858"
                        yFract="0.50006161"
                        z3="13.62203"
                        zFract="0.31967849"/>
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                        id="a3"
                        x3="5.64348"
                        xFract="0.53497009"
                        y3="0.00124"
                        yFract="0.00007427"
                        z3="13.62157"
                        zFract="0.3196677"/>
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                        id="a4"
                        x3="5.64299"
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                        y3="8.34882"
                        yFract="0.50007599"
                        z3="13.62295"
                        zFract="0.31970008"/>
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                        id="a5"
                        x3="-5.79154"
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                        y3="8.34636"
                        yFract="0.49992864"
                        z3="29.56549"
                        zFract="0.69383574"/>
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                        id="a6"
                        x3="-5.79168"
                        xFract="0.10374351"
                        y3="16.69396"
                        yFract="0.99993156"
                        z3="29.56406"
                        zFract="0.69380218"/>
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                        id="a7"
                        x3="2.73933"
                        xFract="0.60378014"
                        y3="16.69444"
                        yFract="0.99996031"
                        z3="29.56598"
                        zFract="0.69384724"/>
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                        id="a8"
                        x3="1.3787"
                        xFract="0.28500387"
                        y3="4.17261"
                        yFract="0.24993018"
                        z3="13.62125"
                        zFract="0.31966019"/>
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                        id="a9"
                        x3="1.37861"
                        xFract="0.28499634"
                        y3="12.51991"
                        yFract="0.74991512"
                        z3="13.6211"
                        zFract="0.31965667"/>
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                        id="a10"
                        x3="9.9094"
                        xFract="0.7849763"
                        y3="4.17255"
                        yFract="0.24992658"
                        z3="13.6201"
                        zFract="0.3196332"/>
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                        id="a11"
                        x3="9.90946"
                        xFract="0.78497892"
                        y3="12.51994"
                        yFract="0.74991692"
                        z3="13.62004"
                        zFract="0.31963179"/>
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                        id="a12"
                        x3="-1.46589"
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                        y3="4.29062"
                        yFract="0.25699872"
                        z3="29.56265"
                        zFract="0.69376909"/>
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                        id="a13"
                        x3="-1.40685"
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                        y3="12.46078"
                        yFract="0.74637337"
                        z3="29.55378"
                        zFract="0.69356094"/>
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                        id="a14"
                        x3="6.8805"
                        xFract="0.84656942"
                        y3="4.24003"
                        yFract="0.25396849"
                        z3="29.57083"
                        zFract="0.69396106"/>
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                        id="a15"
                        x3="6.9403"
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                        y3="12.40876"
                        yFract="0.74325748"
                        z3="29.56101"
                        zFract="0.69373061"/>
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                        id="a16"
                        x3="-1.28175"
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                        y3="5.72799"
                        yFract="0.34309403"
                        z3="13.63359"
                        zFract="0.31994978"/>
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                        id="a17"
                        x3="-1.28175"
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                        yFract="0.84310892"
                        z3="13.63373"
                        zFract="0.31995307"/>
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                        id="a18"
                        x3="7.24941"
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                        z3="13.63348"
                        zFract="0.3199472"/>
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                        x3="7.24932"
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                        z3="13.63351"
                        zFract="0.3199479"/>
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                        x3="-4.16734"
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                        id="a24"
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                        z3="13.61131"
                        zFract="0.31942692"/>
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                        x3="12.57739"
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                        zFract="0.3194288"/>
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                        id="a29"
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                        z3="29.54666"
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</module>
