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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
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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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                  <bond atomRefs2="a85 a165" order="S"/>
                  <bond atomRefs2="a86 a166" order="S"/>
               </bondArray>
               <formula concise="C64H88F8I14N8Sn4">
                  <atomArray count="64 88 8 14 8 4" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3284.2282055999885</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: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">594.0000</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">T</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">7</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">1</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_GGA Sn_d 04May1998|PAW_GGA I 07Sep2001|PAW_GGA N 31May2000|PAW_GGA C 05Jan2001|PAW_GGA F 31May2000|PAW_GGA H 07Jul1998</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">4 14 8 64 8 88</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="186">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="186">0.000 0.003 0.007 0.012 0.005 0.001 0.003 0.014 0.010 -0.001 0.000 0.000 0.005 0.000 0.020 0.008 0.005 0.004 -0.008 0.016 0.006 0.009 0.008 0.000 0.001 0.003 0.013 0.029 0.015 -0.020 0.013 -0.001 0.001 0.001 0.010 0.029 0.032 0.024 -0.002 0.001 0.001 0.001 0.015 0.013 0.008 0.010 0.001 -0.000 0.000 0.001 0.008 0.008 0.006 -0.004 0.001 0.000 0.001 0.000 0.006 0.009 0.008 0.009 0.000 0.001 0.000 0.003 -0.007 0.004 0.001 0.016 0.001 0.001 0.002 0.006 -0.001 0.009 0.009 0.027 0.000 -0.003 -0.000 0.008 0.013 0.008 0.008 0.011 0.000 0.000 -0.000 -0.001 0.001 -0.000 0.005 -0.000 0.002 0.002 0.028 0.002 -0.007 -0.013 0.001 0.002 0.006 0.002 0.001 0.006 -0.002 0.001 -0.005 0.001 0.007 0.001 0.001 0.003 -0.021 -0.007 0.018 0.001 0.004 -0.002 0.001 0.018 0.002 0.035 0.008 0.006 0.018 0.001 0.005 0.008 0.005 0.041 0.015 0.006 0.020 0.002 0.003 0.007 -0.007 -0.011 -0.015 -0.023 0.004 0.002 0.001 0.000 -0.014 0.007 0.006 0.005 0.001 -0.000 0.001 0.004 -0.001 0.002 0.013 0.005 -0.010 -0.009 0.000 0.003 0.002 -0.021 -0.003 -0.002 0.001 -0.003 0.000 0.002 0.007 0.036 -0.004 -0.007 0.023 -0.000 0.000 0.002 0.005 -0.005 -0.008 -0.006 0.011 0.002 0.001 0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="186">-0.001 0.005 0.021 0.040 0.010 -0.002 -0.001 -0.017 0.045 -0.000 0.001 -0.000 0.007 -0.000 0.083 -0.001 0.031 0.023 -0.009 0.059 0.048 -0.000 0.010 0.000 -0.000 0.002 0.058 0.061 0.025 0.006 0.023 0.001 0.001 0.001 0.008 0.097 0.055 0.074 0.022 0.001 0.001 0.001 0.025 0.037 0.031 0.008 0.004 0.000 0.001 0.001 0.006 0.042 0.006 0.021 0.002 -0.000 0.002 0.001 0.006 0.025 0.008 0.008 0.001 0.000 0.001 0.003 0.002 -0.000 0.008 0.011 0.001 0.002 0.003 0.016 0.010 0.024 0.016 0.024 0.000 -0.012 0.002 0.009 0.026 0.043 0.023 0.030 0.001 -0.000 0.000 0.002 0.001 0.000 0.005 0.001 0.023 0.025 0.026 0.001 -0.003 0.013 0.017 0.000 0.000 0.001 0.004 0.003 0.007 0.016 0.012 0.001 0.001 0.000 0.002 0.000 -0.003 0.012 0.016 0.001 0.001 -0.003 0.000 0.004 0.000 0.010 0.005 0.008 0.009 0.002 0.005 0.009 0.002 0.014 0.010 0.004 0.008 0.001 0.002 0.004 0.007 0.018 0.009 0.004 0.001 0.000 0.000 -0.000 0.011 0.015 0.001 0.003 0.000 -0.001 0.000 0.002 0.014 0.020 0.002 0.004 -0.063 -25.137 0.000 0.002 0.007 0.019 0.021 0.004 0.000 -0.005 0.000 0.000 0.000 0.020 0.009 -0.003 0.010 0.000 0.002 0.000 0.003 0.027 0.013 -0.002 0.002 -0.006 0.001 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="186">-0.004 0.021 -0.003 0.119 0.009 -0.003 0.002 0.029 0.091 0.002 0.001 0.001 0.003 0.001 0.074 0.003 0.054 0.129 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="186">-0.004 0.029 0.025 0.170 0.025 -0.003 0.005 0.026 0.146 0.001 0.002 0.001 0.015 0.001 0.177 0.010 0.090 0.157 -0.017 0.075 0.054 0.008 0.018 0.000 0.001 0.005 0.070 0.090 0.041 -0.014 0.036 0.000 0.002 0.002 0.018 0.126 0.087 0.098 0.020 0.002 0.002 0.002 0.039 0.050 0.040 0.019 0.005 0.000 0.001 0.001 0.013 0.049 0.012 0.016 0.004 0.000 0.003 0.001 0.012 0.034 0.016 0.017 0.001 0.001 0.001 0.007 -0.005 0.004 0.010 0.027 0.002 0.003 0.005 0.022 0.010 0.033 0.025 0.051 0.000 -0.015 0.002 0.017 0.039 0.052 0.031 0.042 0.001 0.000 -0.000 0.001 0.002 -0.000 0.010 0.001 0.025 0.027 0.053 0.003 -0.011 0.000 0.018 0.002 0.006 0.003 0.006 0.009 0.005 0.018 0.006 0.001 0.007 0.002 0.003 0.003 -0.024 0.005 0.034 0.002 0.004 -0.005 0.001 0.021 0.002 0.045 0.013 0.014 0.026 0.003 0.010 0.017 0.008 0.056 0.026 0.010 0.028 0.002 0.005 0.011 0.000 0.007 -0.006 -0.018 0.004 0.002 0.001 -0.000 -0.002 0.022 0.007 0.008 0.001 -0.001 0.002 0.006 0.013 0.022 0.015 0.010 -0.073 -25.146 0.001 0.005 0.009 -0.003 0.017 0.002 0.001 -0.008 0.001 0.003 0.008 0.056 0.005 -0.010 0.033 -0.000 0.002 0.002 0.008 0.022 0.006 -0.007 0.013 -0.004 0.002 0.005</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.740</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-23.414</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.531</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-22.143</scalar>
                     </list>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">32.248985291</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.319664001</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">8.458122252942292</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="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="16.12449168"
                        xFract="0.49999997"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Sn"
                        id="a3"
                        x3="-0.76827584"
                        xFract="0.0000"
                        y3="4.15983175"
                        yFract="0.49999997"
                        z3="4.15869067"
                        zFract="0.49999997"/>
                  <atom elementType="Sn"
                        id="a4"
                        x3="15.35621584"
                        xFract="0.49999997"
                        y3="4.15983175"
                        yFract="0.49999997"
                        z3="4.15869067"
                        zFract="0.49999997"/>
                  <atom elementType="I"
                        id="a5"
                        x3="15.82064995"
                        xFract="0.49968108"
                        y3="5.74393471"
                        yFract="0.69040465"
                        z3="1.5890338"
                        zFract="0.19104976"/>
                  <atom elementType="I"
                        id="a6"
                        x3="31.94514195"
                        xFract="0.99968106"
                        y3="5.74393471"
                        yFract="0.69040465"
                        z3="1.5890338"
                        zFract="0.19104976"/>
                  <atom elementType="I"
                        id="a7"
                        x3="-1.23270996"
                        xFract="0.00031889"
                        y3="2.57572829"
                        yFract="0.30959523"
                        z3="6.72834762"
                        zFract="0.80895019"/>
                  <atom elementType="I"
                        id="a8"
                        x3="14.89178075"
                        xFract="0.50031883"
                        y3="2.57572829"
                        yFract="0.30959523"
                        z3="6.72834762"
                        zFract="0.80895019"/>
                  <atom elementType="I"
                        id="a9"
                        x3="15.05237418"
                        xFract="0.49968108"
                        y3="6.73556029"
                        yFract="0.80959523"
                        z3="5.74772414"
                        zFract="0.69104969"/>
                  <atom elementType="I"
                        id="a10"
                        x3="31.17686618"
                        xFract="0.99968106"
                        y3="6.73556029"
                        yFract="0.80959523"
                        z3="5.74772414"
                        zFract="0.69104969"/>
                  <atom elementType="I"
                        id="a11"
                        x3="3.08800939"
                        xFract="0.09926818"
                        y3="8.23081972"
                        yFract="0.98932117"
                        z3="0.61323366"
                        zFract="0.07372917"/>
                  <atom elementType="I"
                        id="a12"
                        x3="19.21250075"
                        xFract="0.59926814"
                        y3="8.23081972"
                        yFract="0.98932117"
                        z3="0.61323366"
                        zFract="0.07372917"/>
                  <atom elementType="I"
                        id="a13"
                        x3="11.49992996"
                        xFract="0.40073177"
                        y3="0.08884353"
                        yFract="0.01067874"
                        z3="7.70414777"
                        zFract="0.92627078"/>
                  <atom elementType="I"
                        id="a14"
                        x3="27.62442163"
                        xFract="0.90073174"
                        y3="0.08884353"
                        yFract="0.01067874"
                        z3="7.70414777"
                        zFract="0.92627078"/>
                  <atom elementType="I"
                        id="a15"
                        x3="12.26820579"
                        xFract="0.40073177"
                        y3="4.07098822"
                        yFract="0.48932123"
                        z3="3.5454571"
                        zFract="0.42627081"/>
                  <atom elementType="I"
                        id="a16"
                        x3="28.39269747"
                        xFract="0.90073174"
                        y3="4.07098822"
                        yFract="0.48932123"
                        z3="3.5454571"
                        zFract="0.42627081"/>
                  <atom elementType="I"
                        id="a17"
                        x3="2.31973362"
                        xFract="0.09926818"
                        y3="4.24867528"
                        yFract="0.51067871"
                        z3="4.771924"
                        zFract="0.5737291"/>
                  <atom elementType="I"
                        id="a18"
                        x3="18.44422497"
                        xFract="0.59926814"
                        y3="4.24867528"
                        yFract="0.51067871"
                        z3="4.771924"
                        zFract="0.5737291"/>
                  <atom elementType="N"
                        id="a19"
                        x3="1.83682041"
                        xFract="0.07913304"
                        y3="7.62764916"
                        yFract="0.91682178"
                        z3="3.87106455"
                        zFract="0.46541864"/>
                  <atom elementType="N"
                        id="a20"
                        x3="17.9613108"
                        xFract="0.57913297"
                        y3="7.62764916"
                        yFract="0.91682178"
                        z3="3.87106455"
                        zFract="0.46541864"/>
                  <atom elementType="N"
                        id="a21"
                        x3="12.75111992"
                        xFract="0.42086694"
                        y3="0.69201418"
                        yFract="0.08317814"
                        z3="4.4463168"
                        zFract="0.5345813"/>
                  <atom elementType="N"
                        id="a22"
                        x3="28.8756116"
                        xFract="0.92086691"
                        y3="0.69201418"
                        yFract="0.08317814"
                        z3="4.4463168"
                        zFract="0.5345813"/>
                  <atom elementType="N"
                        id="a23"
                        x3="13.51939574"
                        xFract="0.42086694"
                        y3="3.46781766"
                        yFract="0.41682184"
                        z3="0.28762621"
                        zFract="0.03458134"/>
                  <atom elementType="N"
                        id="a24"
                        x3="29.64388742"
                        xFract="0.92086691"
                        y3="3.46781766"
                        yFract="0.41682184"
                        z3="0.28762621"
                        zFract="0.03458134"/>
                  <atom elementType="N"
                        id="a25"
                        x3="1.06854462"
                        xFract="0.07913304"
                        y3="4.85184584"
                        yFract="0.5831781"
                        z3="8.02975497"
                        zFract="0.96541858"/>
                  <atom elementType="N"
                        id="a26"
                        x3="17.19303501"
                        xFract="0.57913297"
                        y3="4.85184584"
                        yFract="0.5831781"
                        z3="8.02975497"
                        zFract="0.96541858"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.16794429"
                        xFract="0.09558467"
                        y3="0.2706123"
                        yFract="0.03252683"
                        z3="4.95055283"
                        zFract="0.59520567"/>
                  <atom elementType="C"
                        id="a28"
                        x3="18.29243565"
                        xFract="0.59558463"
                        y3="0.2706123"
                        yFract="0.03252683"
                        z3="4.95055283"
                        zFract="0.59520567"/>
                  <atom elementType="C"
                        id="a29"
                        x3="12.41999514"
                        xFract="0.40441528"
                        y3="8.04905104"
                        yFract="0.96747309"
                        z3="3.3668281"
                        zFract="0.40479422"/>
                  <atom elementType="C"
                        id="a30"
                        x3="28.54448682"
                        xFract="0.90441525"
                        y3="8.04905104"
                        yFract="0.96747309"
                        z3="3.3668281"
                        zFract="0.40479422"/>
                  <atom elementType="C"
                        id="a31"
                        x3="11.65171926"
                        xFract="0.40441528"
                        y3="4.43044396"
                        yFract="0.53252679"
                        z3="7.52551902"
                        zFract="0.90479422"/>
                  <atom elementType="C"
                        id="a32"
                        x3="27.77621094"
                        xFract="0.90441525"
                        y3="4.43044396"
                        yFract="0.53252679"
                        z3="7.52551902"
                        zFract="0.90479422"/>
                  <atom elementType="C"
                        id="a33"
                        x3="2.93622008"
                        xFract="0.09558467"
                        y3="3.88921954"
                        yFract="0.46747315"
                        z3="0.79186241"
                        zFract="0.09520573"/>
                  <atom elementType="C"
                        id="a34"
                        x3="19.06071144"
                        xFract="0.59558463"
                        y3="3.88921954"
                        yFract="0.46747315"
                        z3="0.79186241"
                        zFract="0.09520573"/>
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                        x3="3.5399256"
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                        y3="8.29449211"
                        yFract="0.99697441"
                        z3="5.53161735"
                        zFract="0.66506714"/>
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                        y3="8.29449211"
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                        z3="5.53161735"
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                        yFract="0.0030255"
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                        y3="4.13466061"
                        yFract="0.49697447"
                        z3="6.94445449"
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                        y3="4.13466061"
                        yFract="0.49697447"
                        z3="6.94445449"
                        zFract="0.83493275"/>
                  <atom elementType="C"
                        id="a41"
                        x3="4.30820142"
                        xFract="0.14145672"
                        y3="4.18500289"
                        yFract="0.50302547"
                        z3="1.37292677"
                        zFract="0.16506718"/>
                  <atom elementType="C"
                        id="a42"
                        x3="20.43269213"
                        xFract="0.64145666"
                        y3="4.18500289"
                        yFract="0.50302547"
                        z3="1.37292677"
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