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<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:cml="http://www.xml-cml.org/schema"
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        xmlns:convention="http://www.xml-cml.org/convention/"
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        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">
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            <parameterList>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">100.47</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a294 a390" order="S"/>
                  <bond atomRefs2="a295 a391" order="S"/>
                  <bond atomRefs2="a295 a327" 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 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"/>
                  <bond atomRefs2="a306 a626" order="S"/>
                  <bond atomRefs2="a306 a338" order="S"/>
                  <bond atomRefs2="a307 a627" order="S"/>
                  <bond atomRefs2="a307 a339" order="S"/>
                  <bond atomRefs2="a308 a628" order="S"/>
                  <bond atomRefs2="a308 a340" order="S"/>
                  <bond atomRefs2="a309 a629" order="S"/>
                  <bond atomRefs2="a309 a341" order="S"/>
                  <bond atomRefs2="a310 a630" order="S"/>
                  <bond atomRefs2="a310 a342" order="S"/>
                  <bond atomRefs2="a311 a631" order="S"/>
                  <bond atomRefs2="a311 a343" order="S"/>
                  <bond atomRefs2="a312 a632" order="S"/>
                  <bond atomRefs2="a312 a344" order="S"/>
                  <bond atomRefs2="a313 a345" order="S"/>
                  <bond atomRefs2="a313 a633" order="S"/>
                  <bond atomRefs2="a314 a346" order="S"/>
                  <bond atomRefs2="a314 a634" order="S"/>
                  <bond atomRefs2="a315 a347" order="S"/>
                  <bond atomRefs2="a315 a635" order="S"/>
                  <bond atomRefs2="a316 a636" order="S"/>
                  <bond atomRefs2="a316 a348" order="S"/>
                  <bond atomRefs2="a317 a637" order="S"/>
                  <bond atomRefs2="a317 a349" order="S"/>
                  <bond atomRefs2="a318 a638" order="S"/>
                  <bond atomRefs2="a318 a350" order="S"/>
                  <bond atomRefs2="a319 a639" order="S"/>
                  <bond atomRefs2="a319 a351" order="S"/>
                  <bond atomRefs2="a320 a352" order="S"/>
                  <bond atomRefs2="a320 a640" order="S"/>
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                  <bond atomRefs2="a321 a641" order="S"/>
                  <bond atomRefs2="a322 a354" order="S"/>
                  <bond atomRefs2="a322 a642" order="S"/>
                  <bond atomRefs2="a323 a643" order="S"/>
                  <bond atomRefs2="a323 a355" order="S"/>
                  <bond atomRefs2="a324 a644" order="S"/>
                  <bond atomRefs2="a324 a356" order="S"/>
                  <bond atomRefs2="a325 a357" order="S"/>
                  <bond atomRefs2="a325 a645" order="S"/>
                  <bond atomRefs2="a326 a646" order="S"/>
                  <bond atomRefs2="a326 a358" order="S"/>
                  <bond atomRefs2="a327 a647" order="S"/>
                  <bond atomRefs2="a327 a359" order="S"/>
                  <bond atomRefs2="a328 a648" order="S"/>
                  <bond atomRefs2="a328 a360" order="S"/>
                  <bond atomRefs2="a329 a649" order="S"/>
                  <bond atomRefs2="a329 a361" order="S"/>
                  <bond atomRefs2="a330 a650" order="S"/>
                  <bond atomRefs2="a330 a362" order="S"/>
                  <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"/>
                  <bond atomRefs2="a334 a366" order="S"/>
                  <bond atomRefs2="a334 a654" order="S"/>
                  <bond atomRefs2="a335 a367" order="S"/>
                  <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">-.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">2444.0000</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>
                  <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>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
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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">-4215.24029005</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-4215.18832994</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-4215.21430999</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.0784</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6399330E-02</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>
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                        xFract="-0.0000457"
                        y3="-0.0052"
                        yFract="-0.00031251"
                        z3="23.73363"
                        zFract="0.37420142"/>
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                        id="a2"
                        x3="-4.38557"
                        xFract="-0.00006233"
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                        yFract="0.49968424"
                        z3="23.73346"
                        zFract="0.37419874"/>
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                        zFract="0.62491808"/>
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                        x3="-7.3011"
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                        zFract="0.62189891"/>
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                        x3="-0.15446"
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                        x3="-0.15449"
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                        zFract="0.37426134"/>
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                        x3="-3.06525"
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                        zFract="0.62514023"/>
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                  <bond atomRefs2="a328 a360" order="S"/>
                  <bond atomRefs2="a329 a649" order="S"/>
                  <bond atomRefs2="a329 a361" order="S"/>
                  <bond atomRefs2="a330 a650" order="S"/>
                  <bond atomRefs2="a330 a362" order="S"/>
                  <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"/>
                  <bond atomRefs2="a334 a366" order="S"/>
                  <bond atomRefs2="a334 a654" order="S"/>
                  <bond atomRefs2="a335 a367" order="S"/>
                  <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>
         </module>
      </module>
   </module>
</module>
