<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        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">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-02-01T16:22:06.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.552135467</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">4.491083145</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">11.10183334363212</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">91.83</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Sn"
                        id="a1"
                        x3="3.1221342"
                        xFract="0.23127617"
                        y3="2.24554157"
                        yFract="0.5000"
                        z3="7.63791884"
                        zFract="0.68833649"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="11.07635467"
                        xFract="0.76872384"
                        y3="2.24554157"
                        yFract="0.5000"
                        z3="3.4582804"
                        zFract="0.31166351"/>
                  <atom elementType="Sn"
                        id="a3"
                        x3="10.39820179"
                        xFract="0.73127616"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.63791884"
                        zFract="0.68833649"/>
                  <atom elementType="Sn"
                        id="a4"
                        x3="3.80028694"
                        xFract="0.26872384"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.4582804"
                        zFract="0.31166351"/>
                  <atom elementType="Sn"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Sn"
                        id="a6"
                        x3="7.27606773"
                        xFract="0.5000"
                        y3="2.24554157"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="I"
                        id="a7"
                        x3="0.94431648"
                        xFract="0.08273123"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.14532817"
                        zFract="0.7340647"/>
                  <atom elementType="I"
                        id="a8"
                        x3="13.25417196"
                        xFract="0.91726875"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.95087107"
                        zFract="0.2659353"/>
                  <atom elementType="I"
                        id="a9"
                        x3="8.2203845"
                        xFract="0.58273125"
                        y3="2.24554157"
                        yFract="0.5000"
                        z3="8.14532817"
                        zFract="0.7340647"/>
                  <atom elementType="I"
                        id="a10"
                        x3="5.97810422"
                        xFract="0.41726875"
                        y3="2.24554157"
                        yFract="0.5000"
                        z3="2.95087107"
                        zFract="0.2659353"/>
                  <atom elementType="I"
                        id="a11"
                        x3="1.90185964"
                        xFract="0.14139563"
                        y3="2.24554157"
                        yFract="0.5000"
                        z3="4.88685081"
                        zFract="0.44040763"/>
                  <atom elementType="I"
                        id="a12"
                        x3="12.29662909"
                        xFract="0.85860437"
                        y3="2.24554157"
                        yFract="0.5000"
                        z3="6.20934843"
                        zFract="0.55959237"/>
                  <atom elementType="I"
                        id="a13"
                        x3="9.17792737"
                        xFract="0.64139563"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.88685081"
                        zFract="0.44040763"/>
                  <atom elementType="I"
                        id="a14"
                        x3="5.02056135"
                        xFract="0.35860437"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.20934843"
                        zFract="0.55959237"/>
                  <atom elementType="I"
                        id="a15"
                        x3="2.05709644"
                        xFract="0.14327422"
                        y3="2.24554157"
                        yFract="0.5000"
                        z3="0.87381748"
                        zFract="0.07874926"/>
                  <atom elementType="I"
                        id="a16"
                        x3="12.14139272"
                        xFract="0.85672581"
                        y3="2.24554157"
                        yFract="0.5000"
                        z3="10.22238198"
                        zFract="0.92125076"/>
                  <atom elementType="I"
                        id="a17"
                        x3="9.33316374"
                        xFract="0.64327419"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.87381748"
                        zFract="0.07874926"/>
                  <atom elementType="I"
                        id="a18"
                        x3="4.86532455"
                        xFract="0.35672578"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="10.22238198"
                        zFract="0.92125076"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
               </bondArray>
               <formula concise="I12Sn6">
                  <atomArray count="12 6" elementType="I Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2235.1136399999996</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-03</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">168.0000</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">0.20</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="2">PAW_PBE Sn_d 06Sep2000|PAW_PBE I 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Sn I</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">118.710 126.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">14.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">6 12</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="2304">-17.1002 -17.1002 -17.0972 -17.0972 -17.0966 -17.0966 -17.0966 -17.0966 -17.0935 -17.0935 -17.0918 -17.0917 -17.0841 -17.0841 -17.0836 -17.0836 -17.0824 -17.0824 -17.0818 -17.0818 -16.8054 -16.8054 -16.7903 -16.7903 -16.7807 -16.7807 -16.7763 -16.7763 -16.7735 -16.7735 -9.0891 -8.7422 -8.6059 -8.4392 -8.2659 -8.2388 -8.1300 -8.0369 -8.0110 -7.8150 -7.8013 -7.7279 -2.6969 -2.6420 -2.6108 -2.1310 -1.7443 -1.6422 0.6143 0.7289 0.7310 0.9683 1.4067 1.4419 1.4677 1.6257 1.7533 1.8590 1.8748 1.9493 2.2099 2.2338 2.3416 2.5056 2.5508 2.7107 2.7127 2.8789 2.9914 3.0273 3.1197 3.1227 3.1825 3.4146 3.4256 3.4656 3.4923 3.5518 3.5726 3.8738 3.8804 4.0171 4.3217 4.9008 6.7235 6.7971 6.9700 7.0718 7.1150 7.2666 7.3627 7.4719 7.6536 7.7559 8.0470 8.1731 8.1877 8.2925 8.3464 8.4034 8.8058 8.9316 9.0060 9.7272 10.3764 10.4239 10.4283 11.3474 11.3696 11.6481 11.6766 11.8052 11.8201 12.1541 12.1665 12.2133 12.2489 12.3772 12.5435 12.6097 12.7540 12.9631 12.9918 13.0164 13.0909 13.1531 13.3224 13.6042 13.6371 13.6699 13.6919 13.8207 13.9064 14.0531 14.1780 14.2273 14.2944 14.5263 14.5612 14.6183 14.6605 14.6919 14.7527 15.0667 -17.1002 -17.1002 -17.0972 -17.0972 -17.0966 -17.0966 -17.0966 -17.0966 -17.0935 -17.0935 -17.0917 -17.0917 -17.0841 -17.0841 -17.0836 -17.0836 -17.0824 -17.0824 -17.0818 -17.0818 -16.8054 -16.8054 -16.7903 -16.7903 -16.7807 -16.7807 -16.7763 -16.7763 -16.7735 -16.7735 -8.9800 -8.9800 -8.3820 -8.3820 -8.2859 -8.2859 -8.1751 -8.1751 -7.8598 -7.8598 -7.7698 -7.7698 -2.6635 -2.6635 -2.4117 -2.4117 -1.6637 -1.6637 0.7066 0.7066 0.9477 0.9477 1.2458 1.2458 1.5152 1.5152 1.6240 1.6240 2.0694 2.0694 2.3335 2.3335 2.5996 2.5996 2.6352 2.6352 2.8152 2.8152 2.8747 2.8747 3.0613 3.0613 3.1982 3.1982 3.3928 3.3928 3.5984 3.5984 3.6996 3.6996 3.9994 3.9994 4.6411 4.6411 6.8232 6.8232 6.9845 6.9846 7.3797 7.3797 7.4517 7.4517 7.5279 7.5279 7.7796 7.7796 8.4328 8.4328 8.5535 8.5535 8.7396 8.7396 9.4452 9.4452 10.2298 10.2298 10.8735 10.8735 11.2066 11.2066 11.6050 11.6050 11.9197 11.9197 12.4454 12.4454 12.6147 12.6147 12.6564 12.6564 12.8451 12.8451 13.0302 13.0302 13.2963 13.2963 13.4056 13.4056 13.6416 13.6416 13.7095 13.7095 13.9895 13.9895 14.4112 14.4112 14.4357 14.4357 14.7859 14.7859 15.2150 15.2150 15.2316 15.2316 -17.0996 -17.0996 -17.0994 -17.0994 -17.0973 -17.0972 -17.0943 -17.0943 -17.0922 -17.0922 -17.0913 -17.0913 -17.0846 -17.0846 -17.0841 -17.0841 -17.0826 -17.0826 -17.0821 -17.0821 -16.8035 -16.8035 -16.7937 -16.7937 -16.7797 -16.7797 -16.7752 -16.7752 -16.7743 -16.7743 -8.9662 -8.6402 -8.5100 -8.3476 -8.2016 -8.1530 -8.0769 -8.0023 -7.9652 -7.8103 -7.8072 -7.7028 -2.7485 -2.6117 -2.5462 -2.2234 -1.8642 -1.7328 0.6460 0.7100 0.7205 0.9225 0.9877 1.0590 1.1696 1.2775 1.4654 1.6120 1.6616 1.6688 1.7707 1.8878 2.1491 2.2297 2.3417 2.5055 2.5276 2.5354 2.7382 2.8750 2.9260 2.9410 3.1710 3.2380 3.5514 3.5837 3.6167 3.6781 3.8283 3.8850 4.1179 4.1255 4.2299 4.4650 7.1287 7.1419 7.1543 7.2553 7.3096 7.4756 7.5386 7.6163 7.6318 7.7611 7.9475 8.0343 8.3041 8.5431 8.6073 8.7602 8.8143 8.9699 9.6748 10.2817 10.8462 10.8492 10.8599 11.3765 11.4154 11.4214 11.6517 11.6684 11.7657 11.8220 11.8649 11.9723 12.2043 12.3015 12.3555 12.4716 12.6829 12.7371 12.7492 12.8128 12.8736 13.2155 13.3328 13.5597 13.8601 14.0434 14.0491 14.1110 14.4967 14.5106 14.6535 14.6612 14.8196 14.9089 15.1740 15.2656 15.4188 15.6743 15.7672 15.8746 -17.0996 -17.0996 -17.0994 -17.0994 -17.0973 -17.0972 -17.0943 -17.0943 -17.0922 -17.0922 -17.0913 -17.0913 -17.0846 -17.0846 -17.0841 -17.0841 -17.0826 -17.0826 -17.0821 -17.0821 -16.8035 -16.8035 -16.7937 -16.7937 -16.7797 -16.7797 -16.7752 -16.7752 -16.7743 -16.7743 -8.8627 -8.8627 -8.2953 -8.2953 -8.2145 -8.2145 -8.1217 -8.1217 -7.8327 -7.8327 -7.7656 -7.7656 -2.6912 -2.6912 -2.3871 -2.3871 -1.7879 -1.7879 0.6757 0.6757 0.7956 0.7956 1.0890 1.0890 1.3739 1.3739 1.4219 1.4219 1.6079 1.6079 1.9095 1.9095 1.9460 1.9460 2.3539 2.3539 2.4954 2.4954 2.9438 2.9438 3.1402 3.1402 3.3395 3.3395 3.4643 3.4643 3.5866 3.5866 3.8705 3.8705 4.0158 4.0158 4.4040 4.4040 7.0757 7.0757 7.2312 7.2312 7.2591 7.2591 7.5288 7.5288 7.7690 7.7690 8.1473 8.1473 8.3686 8.3686 8.7189 8.7189 8.9025 8.9025 10.0973 10.0973 10.6103 10.6103 11.1468 11.1468 11.3345 11.3345 11.5334 11.5334 11.6116 11.6116 11.8443 11.8443 12.0079 12.0079 12.6563 12.6563 12.9770 12.9770 13.2620 13.2620 13.5104 13.5104 13.6724 13.6724 13.8184 13.8184 14.2055 14.2055 14.5332 14.5332 14.5643 14.5643 14.8644 14.8644 14.8783 14.8783 15.1082 15.1082 15.2459 15.2459 -17.1043 -17.1042 -17.1042 -17.1042 -17.0942 -17.0942 -17.0919 -17.0919 -17.0883 -17.0883 -17.0879 -17.0879 -17.0861 -17.0861 -17.0857 -17.0857 -17.0826 -17.0826 -17.0819 -17.0819 -16.8003 -16.8003 -16.8002 -16.8002 -16.7785 -16.7785 -16.7758 -16.7758 -16.7716 -16.7716 -8.6383 -8.3857 -8.2708 -8.1249 -8.0779 -7.9688 -7.9531 -7.9460 -7.9414 -7.8575 -7.8348 -7.6762 -2.8454 -2.6586 -2.4268 -2.3875 -2.2443 -2.1190 0.1545 0.1585 0.4246 0.5979 0.7102 0.8384 0.8896 1.0892 1.2341 1.3945 1.4072 1.4383 1.4696 1.5783 1.7060 2.1386 2.2402 2.3097 2.3630 2.4878 2.5537 2.5673 2.5819 2.7879 2.8425 2.9888 3.1824 3.4028 3.4224 3.4579 3.5439 3.5934 3.6074 3.8622 4.1575 4.7037 7.1487 7.2021 7.2994 7.4115 7.4130 7.6248 7.7340 7.7510 7.7557 7.7993 8.1549 8.1644 8.3551 8.6714 8.8463 8.8870 9.0590 9.1627 10.7702 10.9064 10.9149 11.0282 11.2506 11.4166 11.5490 11.5824 11.6604 11.7324 12.1610 12.1901 12.2142 12.6507 12.7652 12.7741 12.8391 12.8404 13.0373 13.1731 13.1860 13.3869 13.4669 13.6713 13.8306 14.2918 14.3131 14.3528 14.3950 14.4641 14.6815 14.8830 15.0083 15.0808 15.1239 15.3144 15.4982 15.5033 15.5242 15.6614 15.8321 16.0382 -17.1042 -17.1042 -17.1042 -17.1042 -17.0942 -17.0942 -17.0919 -17.0919 -17.0883 -17.0883 -17.0879 -17.0879 -17.0861 -17.0861 -17.0857 -17.0857 -17.0826 -17.0826 -17.0819 -17.0819 -16.8003 -16.8003 -16.8002 -16.8002 -16.7785 -16.7785 -16.7758 -16.7758 -16.7716 -16.7716 -8.5548 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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">-651.78006885</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-651.78006877</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-651.78006881</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">5.5857</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4719295E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">13.778244145819968</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">4.362234118</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">10.371970831707921</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">92.33</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Sn"
                        id="a1"
                        x3="2.93578"
                        xFract="0.23238111"
                        y3="2.18112"
                        yFract="0.50000067"
                        z3="7.27983"
                        zFract="0.70365262"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="10.46432"
                        xFract="0.7676189"
                        y3="2.18112"
                        yFract="0.50000067"
                        z3="3.02679"
                        zFract="0.29634764"/>
                  <atom elementType="Sn"
                        id="a3"
                        x3="9.82484"
                        xFract="0.73238111"
                        y3="-0.0000"
                        yFract="-0.0000"
                        z3="7.2506"
                        zFract="0.70365274"/>
                  <atom elementType="Sn"
                        id="a4"
                        x3="3.57526"
                        xFract="0.2676189"
                        y3="-0.0000"
                        yFract="-0.0000"
                        z3="3.05602"
                        zFract="0.29634752"/>
                  <atom elementType="Sn"
                        id="a5"
                        x3="-0.0000"
                        xFract="-0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="-0.0000"
                        zFract="-0.0000"/>
                  <atom elementType="Sn"
                        id="a6"
                        x3="6.88906"
                        xFract="0.5000"
                        y3="2.18112"
                        yFract="0.50000067"
                        z3="-0.02923"
                        zFract="0.00000012"/>
                  <atom elementType="I"
                        id="a7"
                        x3="0.6665"
                        xFract="0.06809559"
                        y3="-0.0000"
                        yFract="-0.0000"
                        z3="7.44667"
                        zFract="0.71882235"/>
                  <atom elementType="I"
                        id="a8"
                        x3="12.7336"
                        xFract="0.93190441"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.85995"
                        zFract="0.28117791"/>
                  <atom elementType="I"
                        id="a9"
                        x3="7.55556"
                        xFract="0.56809559"
                        y3="2.18112"
                        yFract="0.50000067"
                        z3="7.41744"
                        zFract="0.71882247"/>
                  <atom elementType="I"
                        id="a10"
                        x3="5.84454"
                        xFract="0.43190441"
                        y3="2.18112"
                        yFract="0.50000067"
                        z3="2.88918"
                        zFract="0.28117779"/>
                  <atom elementType="I"
                        id="a11"
                        x3="1.74497"
                        xFract="0.13854149"
                        y3="2.18112"
                        yFract="0.50000067"
                        z3="4.48515"
                        zFract="0.43349878"/>
                  <atom elementType="I"
                        id="a12"
                        x3="11.65513"
                        xFract="0.86145852"
                        y3="2.18112"
                        yFract="0.50000067"
                        z3="5.82147"
                        zFract="0.56650148"/>
                  <atom elementType="I"
                        id="a13"
                        x3="8.63403"
                        xFract="0.63854148"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.45592"
                        zFract="0.4334989"/>
                  <atom elementType="I"
                        id="a14"
                        x3="4.76607"
                        xFract="0.36145852"
                        y3="-0.0000"
                        yFract="-0.0000"
                        z3="5.8507"
                        zFract="0.56650136"/>
                  <atom elementType="I"
                        id="a15"
                        x3="2.0861"
                        xFract="0.15328026"
                        y3="2.18112"
                        yFract="0.50000067"
                        z3="0.69884"
                        zFract="0.06828709"/>
                  <atom elementType="I"
                        id="a16"
                        x3="11.3140"
                        xFract="0.84671974"
                        y3="2.18112"
                        yFract="0.50000067"
                        z3="9.60778"
                        zFract="0.93171317"/>
                  <atom elementType="I"
                        id="a17"
                        x3="8.97516"
                        xFract="0.65328026"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.66961"
                        zFract="0.06828721"/>
                  <atom elementType="I"
                        id="a18"
                        x3="4.42494"
                        xFract="0.34671974"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="9.63701"
                        zFract="0.93171305"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
               </bondArray>
               <formula concise="I12Sn6">
                  <atomArray count="12 6" elementType="I Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2235.1136399999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
