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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/"
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        xmlns:xi="http://www.w3.org/2001/XInclude"
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        id="vasp.outcar">
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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="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 a624" order="S"/>
                  <bond atomRefs2="a304 a336" order="S"/>
                  <bond atomRefs2="a305 a625" order="S"/>
                  <bond atomRefs2="a305 a337" 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 a342" order="S"/>
                  <bond atomRefs2="a310 a630" order="S"/>
                  <bond atomRefs2="a311 a631" order="S"/>
                  <bond atomRefs2="a311 a343" order="S"/>
                  <bond atomRefs2="a312 a344" order="S"/>
                  <bond atomRefs2="a312 a632" order="S"/>
                  <bond atomRefs2="a313 a345" order="S"/>
                  <bond atomRefs2="a313 a633" order="S"/>
                  <bond atomRefs2="a314 a634" order="S"/>
                  <bond atomRefs2="a314 a346" order="S"/>
                  <bond atomRefs2="a315 a635" order="S"/>
                  <bond atomRefs2="a315 a347" 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 a350" order="S"/>
                  <bond atomRefs2="a318 a638" order="S"/>
                  <bond atomRefs2="a319 a351" order="S"/>
                  <bond atomRefs2="a319 a639" order="S"/>
                  <bond atomRefs2="a320 a640" order="S"/>
                  <bond atomRefs2="a320 a352" order="S"/>
                  <bond atomRefs2="a321 a641" order="S"/>
                  <bond atomRefs2="a321 a353" 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 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 a362" order="S"/>
                  <bond atomRefs2="a330 a650" order="S"/>
                  <bond atomRefs2="a331 a363" order="S"/>
                  <bond atomRefs2="a331 a651" 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 a656" 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="a354 a672" order="S"/>
                  <bond atomRefs2="a355 a673" order="S"/>
                  <bond atomRefs2="a358 a676" order="S"/>
                  <bond atomRefs2="a359 a677" order="S"/>
                  <bond atomRefs2="a360 a682" order="S"/>
                  <bond atomRefs2="a361 a683" order="S"/>
                  <bond atomRefs2="a364 a686" order="S"/>
                  <bond atomRefs2="a365 a687" order="S"/>
               </bondArray>
               <formula concise="C256H352F32I63N32Sn16">
                  <atomArray count="256 352 32 63 32 16" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">14025.244112400165</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">2424.0000</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">16 63 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">-4211.72201139</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-4211.69691048</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-4211.70946094</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5018</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5876417E-01</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>
                  <atom elementType="Sn"
                        id="a1"
                        x3="-4.39421"
                        xFract="-0.00027167"
                        y3="0.00057"
                        yFract="0.00003426"
                        z3="23.76106"
                        zFract="0.37463391"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="-4.39423"
                        xFract="-0.00027526"
                        y3="8.32017"
                        yFract="0.50003041"
                        z3="23.76084"
                        zFract="0.37463044"/>
                  <atom elementType="Sn"
                        id="a3"
                        x3="4.06384"
                        xFract="0.49972122"
                        y3="0.00055"
                        yFract="0.00003305"
                        z3="23.7608"
                        zFract="0.37462981"/>
                  <atom elementType="Sn"
                        id="a4"
                        x3="4.06377"
                        xFract="0.49971369"
                        y3="8.32017"
                        yFract="0.50003041"
                        z3="23.76049"
                        zFract="0.37462492"/>
                  <atom elementType="Sn"
                        id="a5"
                        x3="-7.30408"
                        xFract="0.00115811"
                        y3="0.00719"
                        yFract="0.00043211"
                        z3="39.64316"
                        zFract="0.62504248"/>
                  <atom elementType="Sn"
                        id="a6"
                        x3="-7.30518"
                        xFract="0.00111799"
                        y3="8.3164"
                        yFract="0.49980384"
                        z3="39.64544"
                        zFract="0.62507843"/>
                  <atom elementType="Sn"
                        id="a7"
                        x3="1.12635"
                        xFract="0.49952109"
                        y3="0.0088"
                        yFract="0.00052887"
                        z3="39.64316"
                        zFract="0.62504248"/>
                  <atom elementType="Sn"
                        id="a8"
                        x3="1.1491"
                        xFract="0.50090068"
                        y3="8.33768"
                        yFract="0.50108274"
                        z3="39.64634"
                        zFract="0.62509262"/>
                  <atom elementType="Sn"
                        id="a9"
                        x3="-0.16517"
                        xFract="0.24971976"
                        y3="4.15924"
                        yFract="0.24996442"
                        z3="23.76039"
                        zFract="0.37462334"/>
                  <atom elementType="Sn"
                        id="a10"
                        x3="-0.16518"
                        xFract="0.24971753"
                        y3="12.47898"
                        yFract="0.74996899"
                        z3="23.76024"
                        zFract="0.37462098"/>
                  <atom elementType="Sn"
                        id="a11"
                        x3="8.29304"
                        xFract="0.74972375"
                        y3="4.15925"
                        yFract="0.24996502"
                        z3="23.76028"
                        zFract="0.37462161"/>
                  <atom elementType="Sn"
                        id="a12"
                        x3="8.29305"
                        xFract="0.74972347"
                        y3="12.47899"
                        yFract="0.74996959"
                        z3="23.7602"
                        zFract="0.37462035"/>
                  <atom elementType="Sn"
                        id="a13"
                        x3="-3.1022"
                        xFract="0.24954508"
                        y3="4.14395"
                        yFract="0.24904551"
                        z3="39.64259"
                        zFract="0.62503349"/>
                  <atom elementType="Sn"
                        id="a14"
                        x3="-3.10234"
                        xFract="0.2495533"
                        y3="12.48716"
                        yFract="0.7504606"
                        z3="39.6441"
                        zFract="0.6250573"/>
                  <atom elementType="Sn"
                        id="a15"
                        x3="5.3690"
                        xFract="0.75029513"
                        y3="4.14187"
                        yFract="0.24892051"
                        z3="39.64048"
                        zFract="0.62500022"/>
                  <atom elementType="Sn"
                        id="a16"
                        x3="5.34813"
                        xFract="0.74919474"
                        y3="12.45887"
                        yFract="0.74876041"
                        z3="39.65269"
                        zFract="0.62519274"/>
                  <atom elementType="I"
                        id="a17"
                        x3="-2.78442"
                        xFract="0.0949855"
                        y3="5.73422"
                        yFract="0.34461848"
                        z3="23.76974"
                        zFract="0.37477076"/>
                  <atom elementType="I"
                        id="a18"
                        x3="-2.78439"
                        xFract="0.09498716"
                        y3="14.05384"
                        yFract="0.84461584"
                        z3="23.76973"
                        zFract="0.3747706"/>
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                        id="a19"
                        x3="5.67365"
                        xFract="0.59498295"
                        y3="5.73423"
                        yFract="0.34461909"
                        z3="23.76979"
                        zFract="0.37477155"/>
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                        id="a20"
                        x3="5.67369"
                        xFract="0.5949851"
                        y3="14.05383"
                        yFract="0.84461524"
                        z3="23.76977"
                        zFract="0.37477123"/>
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                        id="a21"
                        x3="-5.72118"
                        xFract="0.094495"
                        y3="5.73266"
                        yFract="0.34452473"
                        z3="39.62156"
                        zFract="0.62470192"/>
                  <atom elementType="I"
                        id="a22"
                        x3="-5.72053"
                        xFract="0.09453386"
                        y3="14.06211"
                        yFract="0.84511286"
                        z3="39.6216"
                        zFract="0.62470255"/>
                  <atom elementType="I"
                        id="a23"
                        x3="2.72828"
                        xFract="0.59398938"
                        y3="5.75501"
                        yFract="0.34586793"
                        z3="39.62215"
                        zFract="0.62471122"/>
                  <atom elementType="I"
                        id="a24"
                        x3="2.75894"
                        xFract="0.5957765"
                        y3="14.03147"
                        yFract="0.84327143"
                        z3="39.61983"
                        zFract="0.62467464"/>
                  <atom elementType="I"
                        id="a25"
                        x3="2.45492"
                        xFract="0.40510936"
                        y3="2.5868"
                        yFract="0.15546301"
                        z3="23.8065"
                        zFract="0.37535034"/>
                  <atom elementType="I"
                        id="a26"
                        x3="2.45493"
                        xFract="0.40511028"
                        y3="10.90647"
                        yFract="0.65546337"
                        z3="23.80653"
                        zFract="0.37535082"/>
                  <atom elementType="I"
                        id="a27"
                        x3="10.91298"
                        xFract="0.90510557"
                        y3="2.58681"
                        yFract="0.15546361"
                        z3="23.80649"
                        zFract="0.37535019"/>
                  <atom elementType="I"
                        id="a28"
                        x3="10.91299"
                        xFract="0.90510638"
                        y3="10.90647"
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</module>
