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<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        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"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="vasp.outcar">
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                        z3="12.62232027"
                        zFract="0.4057541"/>
                  <atom elementType="C"
                        id="a81"
                        x3="10.15838908"
                        xFract="0.40992647"
                        y3="8.63483098"
                        yFract="0.79009818"
                        z3="13.857531"
                        zFract="0.44546089"/>
                  <atom elementType="C"
                        id="a82"
                        x3="8.23644238"
                        xFract="0.33190916"
                        y3="7.01119399"
                        yFract="0.6415333"
                        z3="14.00407038"
                        zFract="0.45017151"/>
                  <atom elementType="C"
                        id="a83"
                        x3="9.77270233"
                        xFract="0.44553022"
                        y3="7.18858887"
                        yFract="0.65776516"
                        z3="14.22869284"
                        zFract="0.45739217"/>
                  <atom elementType="C"
                        id="a84"
                        x3="15.38611444"
                        xFract="0.87263897"
                        y3="7.57572516"
                        yFract="0.69318863"
                        z3="13.18271576"
                        zFract="0.42376844"/>
                  <atom elementType="C"
                        id="a85"
                        x3="15.0414759"
                        xFract="0.90971506"
                        y3="6.16839878"
                        yFract="0.56441645"
                        z3="13.67900483"
                        zFract="0.43972203"/>
                  <atom elementType="C"
                        id="a86"
                        x3="14.08321416"
                        xFract="0.82988827"
                        y3="6.25346403"
                        yFract="0.57220003"
                        z3="14.93594906"
                        zFract="0.48012746"/>
                  <atom elementType="H"
                        id="a87"
                        x3="9.79872248"
                        xFract="0.37204232"
                        y3="8.83992732"
                        yFract="0.80886476"
                        z3="12.83927951"
                        zFract="0.41272842"/>
                  <atom elementType="H"
                        id="a88"
                        x3="11.58794661"
                        xFract="0.61943977"
                        y3="6.53143617"
                        yFract="0.59763484"
                        z3="13.60619834"
                        zFract="0.43738161"/>
                  <atom elementType="H"
                        id="a89"
                        x3="10.50550067"
                        xFract="0.59061447"
                        y3="5.28663712"
                        yFract="0.48373412"
                        z3="13.80751695"
                        zFract="0.44385315"/>
                  <atom elementType="H"
                        id="a90"
                        x3="9.62841576"
                        xFract="0.3371358"
                        y3="9.30792072"
                        yFract="0.85168676"
                        z3="14.54156426"
                        zFract="0.46744966"/>
                  <atom elementType="H"
                        id="a91"
                        x3="9.94824771"
                        xFract="0.46575089"
                        y3="7.05066677"
                        yFract="0.64514511"
                        z3="15.31086132"
                        zFract="0.4921793"/>
                  <atom elementType="H"
                        id="a92"
                        x3="14.63001716"
                        xFract="0.958766"
                        y3="4.38359478"
                        yFract="0.40110458"
                        z3="12.72846552"
                        zFract="0.40916622"/>
                  <atom elementType="H"
                        id="a93"
                        x3="14.48003434"
                        xFract="0.77786043"
                        y3="8.07798124"
                        yFract="0.73914571"
                        z3="12.81182581"
                        zFract="0.4118459"/>
                  <atom elementType="H"
                        id="a94"
                        x3="13.36964454"
                        xFract="0.81221892"
                        y3="5.40373503"
                        yFract="0.49444873"
                        z3="12.9389953"
                        zFract="0.41593386"/>
                  <atom elementType="H"
                        id="a95"
                        x3="3.35279028"
                        xFract="0.00631562"
                        y3="5.66915872"
                        yFract="0.51873534"
                        z3="13.98405375"
                        zFract="0.44952806"/>
                  <atom elementType="H"
                        id="a96"
                        x3="15.77233424"
                        xFract="0.87693965"
                        y3="8.15067486"
                        yFract="0.74579727"
                        z3="14.0326922"
                        zFract="0.45109158"/>
               </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 a40" order="S"/>
                  <bond atomRefs2="a5 a38" 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 a43" order="S"/>
                  <bond atomRefs2="a8 a41" 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 a58" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a11 a50" order="S"/>
                  <bond atomRefs2="a12 a60" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a12 a51" order="S"/>
                  <bond atomRefs2="a13 a59" 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 a51" order="S"/>
                  <bond atomRefs2="a14 a53" order="S"/>
                  <bond atomRefs2="a15 a56" order="S"/>
                  <bond atomRefs2="a15 a51" order="S"/>
                  <bond atomRefs2="a15 a54" order="S"/>
                  <bond atomRefs2="a16 a55" order="S"/>
                  <bond atomRefs2="a16 a52" order="S"/>
                  <bond atomRefs2="a16 a53" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a17 a53" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a61" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a19 a59" order="S"/>
                  <bond atomRefs2="a19 a58" order="S"/>
                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a20 a65" order="S"/>
                  <bond atomRefs2="a20 a60" order="S"/>
                  <bond atomRefs2="a20 a56" order="S"/>
                  <bond atomRefs2="a20 a57" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a60" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a22 a68" order="S"/>
                  <bond atomRefs2="a22 a61" order="S"/>
                  <bond atomRefs2="a22 a63" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a23 a70" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a62" order="S"/>
                  <bond atomRefs2="a24 a72" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a69" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a71" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a66" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a29 a70" order="S"/>
                  <bond atomRefs2="a29 a64" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a30 a74" order="S"/>
                  <bond atomRefs2="a30 a68" order="S"/>
                  <bond atomRefs2="a31 a72" order="S"/>
                  <bond atomRefs2="a31 a70" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a71" order="S"/>
                  <bond atomRefs2="a32 a67" order="S"/>
                  <bond atomRefs2="a33 a68" order="S"/>
                  <bond atomRefs2="a33 a71" order="S"/>
                  <bond atomRefs2="a33 a80" order="S"/>
                  <bond atomRefs2="a34 a65" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a34 a71" order="S"/>
                  <bond atomRefs2="a34 a79" order="S"/>
                  <bond atomRefs2="a35 a72" order="S"/>
                  <bond atomRefs2="a35 a66" order="S"/>
                  <bond atomRefs2="a35 a64" order="S"/>
                  <bond atomRefs2="a35 a75" order="S"/>
                  <bond atomRefs2="a36 a68" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a36 a73" order="S"/>
                  <bond atomRefs2="a73 a81" order="S"/>
                  <bond atomRefs2="a74 a84" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a76 a82" order="S"/>
                  <bond atomRefs2="a77 a86" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a79 a83" order="S"/>
                  <bond atomRefs2="a79 a88" order="S"/>
                  <bond atomRefs2="a79 a89" order="S"/>
                  <bond atomRefs2="a80 a85" order="S"/>
                  <bond atomRefs2="a80 a94" order="S"/>
                  <bond atomRefs2="a80 a92" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a87" order="S"/>
                  <bond atomRefs2="a81 a90" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a83 a91" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a84 a93" order="S"/>
                  <bond atomRefs2="a84 a96" order="S"/>
                  <bond atomRefs2="a85 a86" 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/C3H6NO2S.C3H5NO2S.36Cd.36S.H/c2*4-2(1-7)3(5)6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2,7H,1,4H2;7H,1,4H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:81,83,82,79,75,76,73;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;31;32;33;34;30;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;95/E:2*(5,6);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:3.3,5-1,6.1;2.3,3.3,5.1,6.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:96CdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdS3S3SS3S3SSSS1SS3S3S3SSS3SSS3S3SSSS3SSS3SSS3S3SSS3SS3SSOO1O1O1N4N4CC3CCC3C3HHHHHHHHH0H/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s2s4;s2s3s5;s3s6;s4s5s7;s5s6s8;s6s9;s7s8;s8s9;s9;s1s10;s2s10s11;s3s11s12;s4s10s13;s5s11s13s14;s6s12s14s15;s7s13s16;s8s14s16s17;s9s15s17s18;s16s25s27;s15s20s22;s14s19s20s27;s11s19s21s24;s13s19s23s25;s12s20s21;s18s22;s10s23s24s26;s17s22s27;s19s29s34s35;s20s28s34s36;s21s28s35;s25s29s32;s22s30s33s36;s26s31;s23s29s31;s27s32s33s34;s24s31s35;s36;s30;s35;;;;s34;s33;s73;s75s76;s79s81s82;s74;s80s84;s77s78s85;s81;s79;s79;s81;s83;s80;s84;s80;;s84;/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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      </module>
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</module>
