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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        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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               </parameter>
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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"/>
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                  <bond atomRefs2="a315 a347" order="S"/>
                  <bond atomRefs2="a315 a635" order="S"/>
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                  <bond atomRefs2="a323 a643" order="S"/>
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                  <bond atomRefs2="a324 a356" order="S"/>
                  <bond atomRefs2="a325 a357" order="S"/>
                  <bond atomRefs2="a325 a645" order="S"/>
                  <bond atomRefs2="a326 a646" order="S"/>
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                  <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">2447.0000</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">-4216.91398994</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-4216.86856949</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-4216.89127972</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4275</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7209402E-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>
               <atomArray>
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                        x3="-4.39378"
                        xFract="-0.00002773"
                        y3="0.00048"
                        yFract="0.00002885"
                        z3="23.78107"
                        zFract="0.3749494"/>
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                        id="a2"
                        x3="-4.39369"
                        xFract="-0.00001935"
                        y3="8.3201"
                        yFract="0.5000262"
                        z3="23.78135"
                        zFract="0.37495381"/>
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                        id="a3"
                        x3="4.06439"
                        xFract="0.49997619"
                        y3="0.00047"
                        yFract="0.00002825"
                        z3="23.78117"
                        zFract="0.37495097"/>
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                        id="a4"
                        x3="4.0644"
                        xFract="0.49997831"
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                        yFract="0.5000244"
                        z3="23.78131"
                        zFract="0.37495318"/>
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                        id="a5"
                        x3="-7.33823"
                        xFract="-0.00071901"
                        y3="0.04654"
                        yFract="0.00279699"
                        z3="39.65613"
                        zFract="0.62524697"/>
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                        id="a6"
                        x3="-7.36679"
                        xFract="-0.0024781"
                        y3="8.29635"
                        yFract="0.49859886"
                        z3="39.64965"
                        zFract="0.6251448"/>
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                        y3="-0.09188"
                        yFract="-0.00552186"
                        z3="39.51247"
                        zFract="0.62298193"/>
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                        xFract="0.50097901"
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                        yFract="0.49994086"
                        z3="39.58769"
                        zFract="0.6241679"/>
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                        x3="-0.16408"
                        xFract="0.25001725"
                        y3="4.15905"
                        yFract="0.249953"
                        z3="23.78173"
                        zFract="0.3749598"/>
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                        id="a10"
                        x3="-0.16406"
                        xFract="0.25001483"
                        y3="12.47885"
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                        z3="23.7814"
                        zFract="0.3749546"/>
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                        id="a11"
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                        xFract="0.75001604"
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                        yFract="0.2499524"
                        z3="23.78201"
                        zFract="0.37496422"/>
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                        id="a12"
                        x3="8.29396"
                        xFract="0.75001381"
                        y3="12.47875"
                        yFract="0.74995517"
                        z3="23.78186"
                        zFract="0.37496185"/>
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                        id="a13"
                        x3="-3.08979"
                        xFract="0.25006869"
                        y3="4.1477"
                        yFract="0.24927088"
                        z3="39.62336"
                        zFract="0.6247303"/>
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                        id="a14"
                        x3="-3.12948"
                        xFract="0.24788886"
                        y3="12.4090"
                        yFract="0.74576329"
                        z3="39.6386"
                        zFract="0.62497058"/>
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                        x3="5.1617"
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                        yFract="0.24583024"
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                        zFract="0.62896492"/>
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                        yFract="0.15388302"
                        z3="41.57698"
                        zFract="0.65553247"/>
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                        zFract="0.3745259"/>
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                        zFract="0.37532575"/>
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                        id="a29"
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                        id="a30"
                        x3="-0.38245"
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                  <bond atomRefs2="a321 a641" order="S"/>
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                  <bond atomRefs2="a322 a354" order="S"/>
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                  <bond atomRefs2="a324 a356" order="S"/>
                  <bond atomRefs2="a324 a644" order="S"/>
                  <bond atomRefs2="a325 a645" order="S"/>
                  <bond atomRefs2="a325 a357" 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>
         </module>
      </module>
   </module>
</module>
