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        xmlns:xi="http://www.w3.org/2001/XInclude"
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        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
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        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
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        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
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                        y3="9.04740461"
                        yFract="0.8278492"
                        z3="12.85666625"
                        zFract="0.41328733"/>
                  <atom elementType="C"
                        id="a81"
                        x3="9.58829118"
                        xFract="0.60599741"
                        y3="3.3617493"
                        yFract="0.3076044"
                        z3="13.94182174"
                        zFract="0.44817048"/>
                  <atom elementType="C"
                        id="a82"
                        x3="8.72632235"
                        xFract="0.59334437"
                        y3="2.14534078"
                        yFract="0.19630145"
                        z3="14.15767539"
                        zFract="0.45510926"/>
                  <atom elementType="C"
                        id="a83"
                        x3="7.60734081"
                        xFract="0.49205035"
                        y3="2.4212536"
                        yFract="0.22154783"
                        z3="15.16955995"
                        zFract="0.48763706"/>
                  <atom elementType="C"
                        id="a84"
                        x3="9.62319886"
                        xFract="0.27611618"
                        y3="10.63262815"
                        yFract="0.9728992"
                        z3="13.90252729"
                        zFract="0.44690733"/>
                  <atom elementType="C"
                        id="a85"
                        x3="8.76116082"
                        xFract="0.26345618"
                        y3="9.41625187"
                        yFract="0.8615992"
                        z3="14.1184189"
                        zFract="0.45384733"/>
                  <atom elementType="C"
                        id="a86"
                        x3="7.64225285"
                        xFract="0.16216618"
                        y3="9.69220426"
                        yFract="0.8868492"
                        z3="15.13037189"
                        zFract="0.48637733"/>
                  <atom elementType="H"
                        id="a87"
                        x3="8.88437572"
                        xFract="0.63932632"
                        y3="1.41404147"
                        yFract="0.12938662"
                        z3="12.40001102"
                        zFract="0.3986078"/>
                  <atom elementType="H"
                        id="a88"
                        x3="7.52954488"
                        xFract="0.55335282"
                        y3="0.94658129"
                        yFract="0.08661341"
                        z3="13.20306868"
                        zFract="0.4244227"/>
                  <atom elementType="H"
                        id="a89"
                        x3="10.49963828"
                        xFract="0.69475138"
                        y3="3.00029866"
                        yFract="0.2745312"
                        z3="14.14661359"
                        zFract="0.45475367"/>
                  <atom elementType="H"
                        id="a90"
                        x3="9.32410706"
                        xFract="0.67876509"
                        y3="1.31364103"
                        yFract="0.12019985"
                        z3="14.59670994"
                        zFract="0.46922236"/>
                  <atom elementType="H"
                        id="a91"
                        x3="9.18266082"
                        xFract="0.5387716"
                        y3="4.1285728"
                        yFract="0.37776974"
                        z3="14.67929563"
                        zFract="0.47187714"/>
                  <atom elementType="H"
                        id="a92"
                        x3="8.91934625"
                        xFract="0.30944618"
                        y3="8.68500536"
                        yFract="0.7946892"
                        z3="12.36079995"
                        zFract="0.39734733"/>
                  <atom elementType="H"
                        id="a93"
                        x3="7.56439053"
                        xFract="0.22346618"
                        y3="8.21747097"
                        yFract="0.7519092"
                        z3="13.16370517"
                        zFract="0.42315733"/>
                  <atom elementType="H"
                        id="a94"
                        x3="10.53451605"
                        xFract="0.36486618"
                        y3="10.27121249"
                        yFract="0.9398292"
                        z3="14.10721991"
                        zFract="0.45348733"/>
                  <atom elementType="H"
                        id="a95"
                        x3="9.35907273"
                        xFract="0.34888618"
                        y3="8.58456961"
                        yFract="0.7854992"
                        z3="14.55735701"
                        zFract="0.46795733"/>
                  <atom elementType="H"
                        id="a96"
                        x3="2.90779503"
                        xFract="0.20888618"
                        y3="0.470695"
                        yFract="0.0430692"
                        z3="14.64010509"
                        zFract="0.47061733"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a47" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a50" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a51" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a7 a43" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a8 a53" order="S"/>
                  <bond atomRefs2="a8 a44" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a9 a54" order="S"/>
                  <bond atomRefs2="a9 a45" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a10 a62" order="S"/>
                  <bond atomRefs2="a10 a46" order="S"/>
                  <bond atomRefs2="a10 a49" order="S"/>
                  <bond atomRefs2="a10 a47" order="S"/>
                  <bond atomRefs2="a11 a56" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a11 a50" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a12 a63" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a12 a51" order="S"/>
                  <bond atomRefs2="a13 a58" order="S"/>
                  <bond atomRefs2="a13 a49" order="S"/>
                  <bond atomRefs2="a13 a52" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a14 a57" order="S"/>
                  <bond atomRefs2="a14 a50" order="S"/>
                  <bond atomRefs2="a14 a53" order="S"/>
                  <bond atomRefs2="a14 a51" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a15 a51" order="S"/>
                  <bond atomRefs2="a15 a54" order="S"/>
                  <bond atomRefs2="a16 a61" order="S"/>
                  <bond atomRefs2="a16 a52" order="S"/>
                  <bond atomRefs2="a16 a53" order="S"/>
                  <bond atomRefs2="a17 a59" order="S"/>
                  <bond atomRefs2="a17 a53" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a19 a69" order="S"/>
                  <bond atomRefs2="a19 a63" order="S"/>
                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a19 a60" order="S"/>
                  <bond atomRefs2="a20 a71" order="S"/>
                  <bond atomRefs2="a20 a60" order="S"/>
                  <bond atomRefs2="a20 a59" order="S"/>
                  <bond atomRefs2="a20 a55" order="S"/>
                  <bond atomRefs2="a21 a70" order="S"/>
                  <bond atomRefs2="a21 a62" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a22 a68" order="S"/>
                  <bond atomRefs2="a22 a62" order="S"/>
                  <bond atomRefs2="a23 a72" order="S"/>
                  <bond atomRefs2="a23 a63" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a24 a66" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
                  <bond atomRefs2="a26 a65" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a28 a73" order="S"/>
                  <bond atomRefs2="a28 a64" order="S"/>
                  <bond atomRefs2="a28 a66" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a79" order="S"/>
                  <bond atomRefs2="a28 a87" order="S"/>
                  <bond atomRefs2="a29 a72" order="S"/>
                  <bond atomRefs2="a29 a70" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a71" order="S"/>
                  <bond atomRefs2="a31 a71" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a32 a70" order="S"/>
                  <bond atomRefs2="a32 a68" order="S"/>
                  <bond atomRefs2="a32 a66" order="S"/>
                  <bond atomRefs2="a33 a74" order="S"/>
                  <bond atomRefs2="a33 a71" order="S"/>
                  <bond atomRefs2="a33 a69" order="S"/>
                  <bond atomRefs2="a34 a74" order="S"/>
                  <bond atomRefs2="a34 a69" order="S"/>
                  <bond atomRefs2="a34 a72" order="S"/>
                  <bond atomRefs2="a34 a80" order="S"/>
                  <bond atomRefs2="a34 a92" order="S"/>
                  <bond atomRefs2="a35 a69" order="S"/>
                  <bond atomRefs2="a35 a67" order="S"/>
                  <bond atomRefs2="a35 a65" order="S"/>
                  <bond atomRefs2="a36 a73" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a36 a67" order="S"/>
                  <bond atomRefs2="a73 a81" order="S"/>
                  <bond atomRefs2="a74 a84" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a77 a86" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a79 a88" order="S"/>
                  <bond atomRefs2="a79 a87" order="S"/>
                  <bond atomRefs2="a80 a85" order="S"/>
                  <bond atomRefs2="a80 a93" order="S"/>
                  <bond atomRefs2="a80 a92" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a81 a91" order="S"/>
                  <bond atomRefs2="a81 a89" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a90" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a84 a94" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a85 a95" order="S"/>
               </bondArray>
               <formula concise="C 6 H 10 Cd 36 N 2 O 4 S 38">
                  <atomArray count="6 10 36 2 4 38" elementType="C H Cd N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5429.341199999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H5NO2S.C3H4NO2S.36Cd.36S.H/c2*4-2(1-7)3(5)6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2H,1,4H2;1-2H,4H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:81,82,83,79,75,76,73;84,85,86,80,77,78,74;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;96/E:2*(5,6);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:3.3,5.1,6.1,7.1;1.3,3.3,5.1,6.1,7.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:96CdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdS3S3SS3S3SSSS1SS3S3S3SSS3SSSSSSS3S3S3SS3S3SS3SSSS3SS3S3S3O1O1O1O1N4N4CCC3C3CC3H2HHHHH2HHHH0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s2s4;s2s3s5;s3s6;s4s5s7;s5s6s8;s6s9;s7s8;s8s9;s9;s1s10;s2s10s11;s3s11s12;s4s10s13;s5s11s13s14;s6s12s14s15;s7s13s16;s8s14s16s17;s9s15s17s18;s18s20;s11s21s23s26;s14s19s25s26;s13s24s26s27;s17s20s25;s15s19s20;s16s25s27;s10s21s22s24;s12s19s23;s27s28s36;s26s28s29s35;s24s28s32;s25s31s35s36;s22s32;s19s33s34s35;s21s29s32;s20s30s31s33;s23s29s34;s28s36;s33s34;;;;;s28;s34;s73;s79s81;s75s76s82;s74;s80s84;s77s78s85;s28s79;s79;s81;s82;s81;s34s80;s80;s84;s85;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <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-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">732.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">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="6">PAW_PBE Cd 06Sep2000|PAW_PBE S 17Jan2003|PAW_PBE O 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="6">Cd S O N C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">112.411 32.066 16.000 14.001 12.011 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">12.000 6.000 6.000 5.000 4.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">36 38 4 2 6 10</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">12.619500000 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">6.309750000 10.928807583 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 31.108300000</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>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H5NO2S.C2H3NO2.CH2S.36Cd.36S/c4-2(1-7)3(5)6;3-1-2(4)5;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2H,1,4H2;1H,3H2;1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:81,82,83,79,75,76,73;85,86,80,77,78;84,74;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;33;34;35;36;32;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/E:(5,6);(4,5);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:3.3,5.1,6.1,7.1;1.3,2.3,4.1,5.1;1.3,2-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:96CdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdS3S3SS3S3SSSS1SS3S3S3SSS3SSSSSSS3S3S3SS3S3SS3SSSS3SS3S3SO1O1O1O1N4N4CCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s2s4;s2s3s5;s3s6;s4s5s7;s5s6s8;s6s9;s7s8;s8s9;s9;s1s10;s2s10s11;s3s11s12;s4s10s13;s5s11s13s14;s6s12s14s15;s7s13s16;s8s14s16s17;s9s15s17s18;s18s20;s11s21s23s26;s14s19s25s26;s13s24s26s27;s17s20s25;s15s19s20;s16s25s27;s10s21s22s24;s12s19s23;s27s28s36;s26s28s29s35;s24s28s32;s25s31s35s36;s22s32;s19s33s34s35;s21s29s32;s20s30s31s33;s23s29s34;s35s36;s32;;;;;s28;s34;s73;s79s81;s75s76s82;s74;s80;s77s78s85;s79;s79;s81;s82;s81;s80;s80;s84;s85;s84;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
