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<module xmlns="http://www.xml-cml.org/schema"
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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"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
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            <parameterList>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a26 a68" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a67" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a34 a68" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a69" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a36 a69" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a53" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a54" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a63" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a65" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a66" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a67 a71" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
               </bondArray>
               <formula concise="C68RhS2">
                  <atomArray count="68 1 2" elementType="C Rh S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">983.7631000000007</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C68S2.Rh/c1-25-10-31-4-3-5-41-23-30-9-8-29-16-36-20-38-18-33-12-26(2)11-32-17-37-19-35-15-28-7-6-27-14-34-21-40-22-39(13-25)66(31)70-67(40)43-24-42-54-57(45(34)43)46(27)47(28)58-51(35)60-49(37)56(44(32)33)50(38)61-52(36)59-48(29)53(30)68(69-41)55(42)63(59)65(62(54)58)64(60)61;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,56,68,26,34,1,2,58,57,15,44,66,5,11,14,60,33,64,25,62,9,7,45,67,4,55,12,13,59,46,16,43,65,10,24,61,32,63,6,8,35,27,19,54,20,22,23,48,42,52,31,50,47,28,37,53,21,30,49,41,51,29,38,40,39,17,18,36,69,70;71/CRV:1.1,2.1,3.2,4.2,5.2,6.2,7.2,8.2,9.2,10.2,11.2,12.2,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2,21.2,22.2,23.2,24.2,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68.3;/rA:71C2C2C1C3C2C3C2C3C2C3C2C3C3C2C2C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C1C2C2C3C2C3C2C3C2C3C2C3C3S3S3Rh/rB:s1;;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s2;s13;s4;s15;s6s16;s8;s18;s10s19;s20;s12s21;s13s22;s14;s24;s16;;s21s27;s28;s23s29;s24s30;s25;s32;;s34;;s27s36;s37;s29s38;s39;s31s40;s32s41;s33;s43;s35;s45;s36s46;s47;s38s48;s49;s40s50;s51;s42s52;s43s53;s44;s55;s46;s57;s48s58;s59;s50s60;s61;s52s62;s63;s54s64;s55s65;s19s27;s26s34;s35s36;s17s18;s67s68s69s70;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">293.0000</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">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</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="3">PAW_PBE C 08Apr2002|PAW_PBE S 17Jan2003|PAW_PBE Rh 04Feb2005</array>
                  <array dictRef="cc:atomType" size="3">C S Rh</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">12.011 32.066 102.906</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">4.000 6.000 9.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">68 2 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</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="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1140">-22.1289 -21.6463 -21.5628 -21.4968 -21.4791 -21.3362 -21.1627 -20.3225 -20.2577 -20.2444 -20.1984 -20.0181 -19.9388 -19.6709 -19.6686 -19.5357 -19.5107 -19.2567 -18.9600 -17.9240 -17.8555 -17.8162 -17.8071 -17.7438 -17.7427 -17.7046 -17.7040 -17.6244 -17.5956 -17.2571 -17.1099 -17.0145 -16.8139 -16.1115 -15.8078 -15.6494 -15.6460 -15.3177 -15.3086 -15.0111 -14.7002 -14.1742 -14.1469 -14.1428 -14.0976 -14.0668 -14.0651 -14.0102 -13.9932 -13.9063 -13.8577 -13.1208 -12.9932 -12.9393 -12.6379 -12.4348 -12.2900 -12.2219 -12.1573 -11.4686 -11.2396 -10.8654 -10.8151 -10.8057 -10.7669 -10.7384 -10.7119 -10.7096 -10.6686 -10.6221 -10.5538 -10.5338 -10.5131 -10.4840 -10.4444 -10.2317 -10.1544 -9.9058 -9.5790 -9.5576 -9.4962 -9.4804 -9.3769 -9.3331 -9.2251 -9.1749 -9.1476 -9.1212 -9.0626 -9.0618 -8.9143 -8.9107 -8.8250 -8.6698 -8.6268 -8.5500 -8.5393 -8.4754 -8.4508 -8.2816 -8.1885 -8.1240 -8.0840 -8.0493 -7.9499 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                        xFract="0.39799292"
                        y3="8.48813"
                        yFract="0.26416715"
                        z3="5.64647"
                        zFract="0.29718263"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a70" order="S"/>
                  <bond atomRefs2="a18 a70" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a67" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a26 a68" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a67" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a34 a68" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a69" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a36 a69" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a53" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a54" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a63" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a65" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a66" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a67 a71" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
               </bondArray>
               <formula concise="C68RhS2">
                  <atomArray count="68 1 2" elementType="C Rh S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">983.7631000000007</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C68S2.Rh/c1-25-10-31-4-3-5-41-23-30-9-8-29-16-36-20-38-18-33-12-26(2)11-32-17-37-19-35-15-28-7-6-27-14-34-21-40-22-39(13-25)66(31)70-67(40)43-24-42-54-57(45(34)43)46(27)47(28)58-51(35)60-49(37)56(44(32)33)50(38)61-52(36)59-48(29)53(30)68(69-41)55(42)63(59)65(62(54)58)64(60)61;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,56,68,26,34,1,2,58,57,15,44,66,5,11,14,60,33,64,25,62,9,7,45,67,4,55,12,13,59,46,16,43,65,10,24,61,32,63,6,8,35,27,19,54,20,22,23,48,42,52,31,50,47,28,37,53,21,30,49,41,51,29,38,40,39,17,18,36,69,70;71/CRV:1.1,2.1,3.2,4.2,5.2,6.2,7.2,8.2,9.2,10.2,11.2,12.2,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2,21.2,22.2,23.2,24.2,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68.3;/rA:71C2C2C1C3C2C3C2C3C2C3C2C3C3C2C2C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C1C2C2C3C2C3C2C3C2C3C2C3C3S3S3Rh/rB:s1;;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s2;s13;s4;s15;s6s16;s8;s18;s10s19;s20;s12s21;s13s22;s14;s24;s16;;s21s27;s28;s23s29;s24s30;s25;s32;;s34;;s27s36;s37;s29s38;s39;s31s40;s32s41;s33;s43;s35;s45;s36s46;s47;s38s48;s49;s40s50;s51;s42s52;s43s53;s44;s55;s46;s57;s48s58;s59;s50s60;s61;s52s62;s63;s54s64;s55s65;s19s27;s26s34;s35s36;s17s18;s67s68s69s70;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
