<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
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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/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        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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         <module dictRef="cc:environment" id="environment">
            <parameterList>
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               </parameter>
               <parameter dictRef="cc:programVersion">
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               <parameter dictRef="cc:subversion">
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         </module>
         <module dictRef="cc:initialization" id="initialization">
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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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                  <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">4</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:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="7">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|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="7">Sn I N C F H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="7">118.710 126.904 14.001 12.011 18.998 1.000 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="7">14.000 7.000 5.000 4.000 7.000 1.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="7">4 14 6 48 6 66 2</array>
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                           y3="7.15527"
                           yFract="0.86004315"
                           z3="28.49848"
                           zFract="0.44932746"/>
                     <atom elementType="H"
                           id="a104"
                           x3="-1.05899"
                           xFract="0.28553115"
                           y3="1.12285"
                           yFract="0.13496338"
                           z3="18.80508"
                           zFract="0.29649437"/>
                     <atom elementType="H"
                           id="a105"
                           x3="-4.09721"
                           xFract="0.28743425"
                           y3="1.17003"
                           yFract="0.14063429"
                           z3="35.33815"
                           zFract="0.55716661"/>
                     <atom elementType="H"
                           id="a106"
                           x3="3.16687"
                           xFract="0.78510616"
                           y3="3.04052"
                           yFract="0.36546187"
                           z3="18.80295"
                           zFract="0.29646079"/>
                     <atom elementType="H"
                           id="a107"
                           x3="0.2197"
                           xFract="0.80391486"
                           y3="2.99163"
                           yFract="0.35958544"
                           z3="35.61717"
                           zFract="0.56156583"/>
                     <atom elementType="H"
                           id="a108"
                           x3="-3.43669"
                           xFract="0.21622103"
                           y3="5.33489"
                           yFract="0.64123864"
                           z3="28.50232"
                           zFract="0.44938801"/>
                     <atom elementType="H"
                           id="a109"
                           x3="-1.0348"
                           xFract="0.52296408"
                           y3="6.10995"
                           yFract="0.73439865"
                           z3="29.54476"
                           zFract="0.46582387"/>
                     <atom elementType="H"
                           id="a110"
                           x3="0.74375"
                           xFract="0.47516705"
                           y3="2.18105"
                           yFract="0.26215602"
                           z3="17.7291"
                           zFract="0.2795297"/>
                     <atom elementType="H"
                           id="a111"
                           x3="-2.26622"
                           xFract="0.48142294"
                           y3="2.22545"
                           yFract="0.26749277"
                           z3="34.30854"
                           zFract="0.54093304"/>
                     <atom elementType="H"
                           id="a112"
                           x3="4.97205"
                           xFract="0.97505828"
                           y3="1.98132"
                           yFract="0.23814904"
                           z3="17.72824"
                           zFract="0.27951614"/>
                     <atom elementType="H"
                           id="a113"
                           x3="1.95484"
                           xFract="0.98364445"
                           y3="1.9642"
                           yFract="0.23609127"
                           z3="34.45356"
                           zFract="0.54321952"/>
                     <atom elementType="H"
                           id="a114"
                           x3="-5.27231"
                           xFract="0.02203026"
                           y3="6.38783"
                           yFract="0.76779904"
                           z3="29.54774"
                           zFract="0.46587085"/>
                     <atom elementType="H"
                           id="a115"
                           x3="-3.09404"
                           xFract="0.31009278"
                           y3="6.22728"
                           yFract="0.74850138"
                           z3="30.94537"
                           zFract="0.48790689"/>
                     <atom elementType="H"
                           id="a116"
                           x3="2.79424"
                           xFract="0.68637328"
                           y3="2.09268"
                           yFract="0.2515342"
                           z3="16.29962"
                           zFract="0.25699149"/>
                     <atom elementType="H"
                           id="a117"
                           x3="-0.1668"
                           xFract="0.70045612"
                           y3="2.12598"
                           yFract="0.25553676"
                           z3="32.97255"
                           zFract="0.51986886"/>
                     <atom elementType="H"
                           id="a118"
                           x3="-1.43263"
                           xFract="0.18674701"
                           y3="2.0695"
                           yFract="0.24874803"
                           z3="16.30487"
                           zFract="0.25707427"/>
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                           x3="-4.50271"
                           xFract="0.18769871"
                           y3="2.06679"
                           yFract="0.24842229"
                           z3="32.96684"
                           zFract="0.51977883"/>
                     <atom elementType="H"
                           id="a120"
                           x3="1.12958"
                           xFract="0.80949512"
                           y3="6.2780"
                           yFract="0.75459778"
                           z3="30.94746"
                           zFract="0.48793984"/>
                     <atom elementType="H"
                           id="a121"
                           x3="-2.99876"
                           xFract="0.31692317"
                           y3="2.20192"
                           yFract="0.26466453"
                           z3="30.74234"
                           zFract="0.48470577"/>
                     <atom elementType="H"
                           id="a122"
                           x3="2.68126"
                           xFract="0.67477681"
                           y3="6.11945"
                           yFract="0.73554052"
                           z3="16.38025"
                           zFract="0.25826276"/>
                     <atom elementType="H"
                           id="a123"
                           x3="-0.23004"
                           xFract="0.6971137"
                           y3="6.14858"
                           yFract="0.73904187"
                           z3="33.16184"
                           zFract="0.52285334"/>
                     <atom elementType="H"
                           id="a124"
                           x3="-1.54613"
                           xFract="0.17501064"
                           y3="6.36238"
                           yFract="0.76474002"
                           z3="16.38191"
                           zFract="0.25828894"/>
                     <atom elementType="H"
                           id="a125"
                           x3="-4.5570"
                           xFract="0.18580279"
                           y3="6.35813"
                           yFract="0.76422918"
                           z3="33.17391"
                           zFract="0.52304365"/>
                     <atom elementType="H"
                           id="a126"
                           x3="1.20409"
                           xFract="0.81390898"
                           y3="1.98408"
                           yFract="0.23848078"
                           z3="30.74622"
                           zFract="0.48476694"/>
                     <atom elementType="H"
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                           x3="-0.9448"
                           xFract="0.52864973"
                           y3="2.09305"
                           yFract="0.25157867"
                           z3="29.3179"
                           zFract="0.46224703"/>
                     <atom elementType="H"
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                           xFract="0.46384652"
                           y3="6.19432"
                           yFract="0.74453968"
                           z3="17.81917"
                           zFract="0.28094981"/>
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                           xFract="0.47788178"
                           y3="6.23669"
                           yFract="0.74963244"
                           z3="34.51087"
                           zFract="0.54412312"/>
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                           xFract="0.96368037"
                           y3="6.28815"
                           yFract="0.75581778"
                           z3="17.81525"
                           zFract="0.280888"/>
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                           xFract="0.98296387"
                           y3="6.2715"
                           yFract="0.7538165"
                           z3="34.67849"
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                           yFract="0.25046324"
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                           xFract="0.69786396"
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                           yFract="0.01072159"
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                           yFract="0.97903954"
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                           yFract="0.53960112"
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                           yFract="0.34942877"
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                           xFract="0.70542317"
                           y3="2.97793"
                           yFract="0.35793873"
                           z3="42.68097"
                           zFract="0.67293877"/>
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                           x3="-2.75386"
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                           y3="3.93851"
                           yFract="0.47339772"
                           z3="42.30855"
                           zFract="0.66706693"/>
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                  <bondArray>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a146" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a19 a85" order="S"/>
                     <bond atomRefs2="a19 a79" order="S"/>
                     <bond atomRefs2="a19 a91" order="S"/>
                     <bond atomRefs2="a20 a92" order="S"/>
                     <bond atomRefs2="a20 a80" order="S"/>
                     <bond atomRefs2="a20 a86" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a93" order="S"/>
                     <bond atomRefs2="a21 a87" order="S"/>
                     <bond atomRefs2="a22 a94" order="S"/>
                     <bond atomRefs2="a22 a82" order="S"/>
                     <bond atomRefs2="a23 a83" order="S"/>
                     <bond atomRefs2="a23 a95" order="S"/>
                     <bond atomRefs2="a23 a89" order="S"/>
                     <bond atomRefs2="a24 a84" order="S"/>
                     <bond atomRefs2="a24 a96" order="S"/>
                     <bond atomRefs2="a25 a133" order="S"/>
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                     <bond atomRefs2="a26 a140" order="S"/>
                     <bond atomRefs2="a26 a134" order="S"/>
                     <bond atomRefs2="a27 a135" order="S"/>
                     <bond atomRefs2="a27 a141" order="S"/>
                     <bond atomRefs2="a28 a142" order="S"/>
                     <bond atomRefs2="a28 a136" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a29 a143" order="S"/>
                     <bond atomRefs2="a29 a137" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a144" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a138" order="S"/>
                     <bond atomRefs2="a31 a103" order="S"/>
                     <bond atomRefs2="a31 a37" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a104" order="S"/>
                     <bond atomRefs2="a33 a105" order="S"/>
                     <bond atomRefs2="a33 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a106" order="S"/>
                     <bond atomRefs2="a34 a100" order="S"/>
                     <bond atomRefs2="a35 a107" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a101" order="S"/>
                     <bond atomRefs2="a36 a108" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a102" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a109" order="S"/>
                     <bond atomRefs2="a44 a110" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a111" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a115" order="S"/>
                     <bond atomRefs2="a50 a116" order="S"/>
                     <bond atomRefs2="a51 a117" order="S"/>
                     <bond atomRefs2="a52 a118" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a53 a119" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a120" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a73" order="S"/>
                     <bond atomRefs2="a55 a61" order="S"/>
                     <bond atomRefs2="a56 a74" order="S"/>
                     <bond atomRefs2="a56 a62" order="S"/>
                     <bond atomRefs2="a57 a63" order="S"/>
                     <bond atomRefs2="a57 a75" order="S"/>
                     <bond atomRefs2="a58 a64" order="S"/>
                     <bond atomRefs2="a58 a76" order="S"/>
                     <bond atomRefs2="a59 a77" order="S"/>
                     <bond atomRefs2="a59 a65" order="S"/>
                     <bond atomRefs2="a60 a66" order="S"/>
                     <bond atomRefs2="a60 a78" order="S"/>
                     <bond atomRefs2="a61 a121" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a122" order="S"/>
                     <bond atomRefs2="a63 a123" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a64 a124" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a65 a125" order="S"/>
                     <bond atomRefs2="a65 a71" order="S"/>
                     <bond atomRefs2="a66 a72" order="S"/>
                     <bond atomRefs2="a66 a126" order="S"/>
                     <bond atomRefs2="a67 a127" order="S"/>
                     <bond atomRefs2="a68 a128" order="S"/>
                     <bond atomRefs2="a69 a129" order="S"/>
                     <bond atomRefs2="a145 a146" order="S"/>
                  </bondArray>
                  <formula concise="C48H66F6I14N6O2Sn4">
                     <atomArray count="48 66 6 14 6 2 4" elementType="C H F I N O Sn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3058.0455991999916</scalar>
                  </property>
               </molecule>
            </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">-818.48476797</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-818.47039405</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-818.47758101</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.8730</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1467813E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.458122253</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.319664001</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="-4.54591"
                        xFract="-0.01936881"
                        y3="0.22192"
                        yFract="0.02667415"
                        z3="23.72031"
                        zFract="0.37399141"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="0.99566"
                        xFract="0.98981368"
                        y3="-0.06064"
                        yFract="-0.00728876"
                        z3="39.92807"
                        zFract="0.62953457"/>
                  <atom elementType="Sn"
                        id="a3"
                        x3="-0.32287"
                        xFract="0.47983347"
                        y3="3.94918"
                        yFract="0.47468023"
                        z3="23.71638"
                        zFract="0.37392945"/>
                  <atom elementType="Sn"
                        id="a4"
                        x3="-3.23054"
                        xFract="0.49648889"
                        y3="4.06084"
                        yFract="0.48810144"
                        z3="40.2182"
                        zFract="0.63410897"/>
                  <atom elementType="I"
                        id="a5"
                        x3="-2.92527"
                        xFract="0.17228962"
                        y3="5.75067"
                        yFract="0.69121421"
                        z3="23.72264"
                        zFract="0.37402815"/>
                  <atom elementType="I"
                        id="a6"
                        x3="-5.70688"
                        xFract="0.21821412"
                        y3="5.47442"
                        yFract="0.65800975"
                        z3="40.88215"
                        zFract="0.64457728"/>
                  <atom elementType="I"
                        id="a7"
                        x3="2.68808"
                        xFract="0.83095041"
                        y3="3.09609"
                        yFract="0.37214123"
                        z3="23.49358"
                        zFract="0.37041662"/>
                  <atom elementType="I"
                        id="a8"
                        x3="-0.04836"
                        xFract="0.88557547"
                        y3="2.52739"
                        yFract="0.3037851"
                        z3="40.80693"
                        zFract="0.64339131"/>
                  <atom elementType="I"
                        id="a9"
                        x3="-1.5300"
                        xFract="0.33224324"
                        y3="1.07199"
                        yFract="0.12885016"
                        z3="23.49333"
                        zFract="0.37041268"/>
                  <atom elementType="I"
                        id="a10"
                        x3="-4.60051"
                        xFract="0.32828629"
                        y3="1.45109"
                        yFract="0.1744169"
                        z3="39.93289"
                        zFract="0.62961057"/>
                  <atom elementType="I"
                        id="a11"
                        x3="1.32447"
                        xFract="0.67457022"
                        y3="6.73678"
                        yFract="0.80974184"
                        z3="23.71512"
                        zFract="0.37390958"/>
                  <atom elementType="I"
                        id="a12"
                        x3="-1.71615"
                        xFract="0.67885164"
                        y3="7.21531"
                        yFract="0.86725978"
                        z3="40.37007"
                        zFract="0.63650346"/>
                  <atom elementType="I"
                        id="a13"
                        x3="-4.42887"
                        xFract="0.0644673"
                        y3="8.30228"
                        yFract="0.99791049"
                        z3="26.92512"
                        zFract="0.42452074"/>
                  <atom elementType="I"
                        id="a14"
                        x3="4.0985"
                        xFract="0.93200868"
                        y3="0.22647"
                        yFract="0.02722105"
                        z3="20.4858"
                        zFract="0.32299381"/>
                  <atom elementType="I"
                        id="a15"
                        x3="1.0434"
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</module>
