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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"
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        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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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:programVersion">
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                        yFract="0.22649419"
                        z3="15.67786895"
                        zFract="0.50397704"/>
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                        xFract="0.71356163"
                        y3="1.03675248"
                        yFract="0.09486419"
                        z3="16.75608263"
                        zFract="0.53863704"/>
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                        y3="6.54961624"
                        yFract="0.59929834"
                        z3="13.5845227"
                        zFract="0.43668483"/>
                  <atom elementType="N"
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                        yFract="0.16185389"
                        z3="13.76861477"
                        zFract="0.44260261"/>
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                        yFract="0.97559419"
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                        zFract="0.46763704"/>
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                        zFract="0.45087702"/>
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                        zFract="0.46107704"/>
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                        zFract="0.50604704"/>
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                        z3="15.55156926"
                        zFract="0.49991704"/>
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               <bondArray>
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                  <bond atomRefs2="a25 a61" order="S"/>
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                  <bond atomRefs2="a26 a68" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a27 a71" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a28 a64" order="S"/>
                  <bond atomRefs2="a28 a72" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a69" order="S"/>
                  <bond atomRefs2="a31 a70" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a70" order="S"/>
                  <bond atomRefs2="a32 a66" order="S"/>
                  <bond atomRefs2="a32 a65" order="S"/>
                  <bond atomRefs2="a32 a75" order="S"/>
                  <bond atomRefs2="a33 a69" order="S"/>
                  <bond atomRefs2="a33 a65" order="S"/>
                  <bond atomRefs2="a33 a64" order="S"/>
                  <bond atomRefs2="a33 a76" order="S"/>
                  <bond atomRefs2="a33 a82" order="S"/>
                  <bond atomRefs2="a34 a67" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a34 a74" order="S"/>
                  <bond atomRefs2="a35 a68" order="S"/>
                  <bond atomRefs2="a35 a73" order="S"/>
                  <bond atomRefs2="a35 a71" order="S"/>
                  <bond atomRefs2="a35 a66" order="S"/>
                  <bond atomRefs2="a35 a83" order="S"/>
                  <bond atomRefs2="a36 a71" order="S"/>
                  <bond atomRefs2="a36 a72" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a36 a73" order="S"/>
                  <bond atomRefs2="a36 a76" order="S"/>
                  <bond atomRefs2="a70 a75" order="S"/>
                  <bond atomRefs2="a73 a88" order="S"/>
                  <bond atomRefs2="a74 a85" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a86" order="S"/>
                  <bond atomRefs2="a77 a86" order="S"/>
                  <bond atomRefs2="a78 a90" order="S"/>
                  <bond atomRefs2="a79 a90" order="S"/>
                  <bond atomRefs2="a80 a93" order="S"/>
                  <bond atomRefs2="a81 a93" order="S"/>
                  <bond atomRefs2="a82 a87" order="S"/>
                  <bond atomRefs2="a82 a95" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a89" order="S"/>
                  <bond atomRefs2="a83 a97" order="S"/>
                  <bond atomRefs2="a83 a96" order="S"/>
                  <bond atomRefs2="a84 a108" order="S"/>
                  <bond atomRefs2="a84 a107" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a94" order="S"/>
                  <bond atomRefs2="a85 a100" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
                  <bond atomRefs2="a87 a102" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
                  <bond atomRefs2="a88 a99" order="S"/>
                  <bond atomRefs2="a88 a103" order="S"/>
                  <bond atomRefs2="a89 a90" order="S"/>
                  <bond atomRefs2="a89 a101" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a91 a104" order="S"/>
                  <bond atomRefs2="a92 a93" order="S"/>
                  <bond atomRefs2="a92 a106" order="S"/>
               </bondArray>
               <formula concise="C 9 H 15 Cd 36 N 3 O 6 S 39">
                  <atomArray count="9 15 36 3 6 39" elementType="C H Cd N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5543.443799999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H6NO2S.C3H5NO2S.C3H2O2S2.36Cd.H2N.35S.H/c2*4-2(1-7)3(5)6;4-3(5)1-2-7-6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2,7H,1,4H2;2H,1,4H2;1-2H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:85,87,86,82,76,77,74;88,89,90,83,78,79,73;92,91,93,80,81,70,75;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;35;36;34;84;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;71;72;105/E:2*(5,6);(4,5);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:3.3,5.1,6.1;3.3,5.1,6.1,7.1;1.3,2.3,3.3,4.1,5.1,6.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:108CdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdS3S3SS3S3SSSS1SS3S3S3SSS3SSS3SSSSS3S3SS3SSS3SSSSS3S3S3SS3O3O1O1O1O1O1N4N4N2CC3CCCC3C3C3C3HHHHHHHHHHHH0HHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s2s4;s2s3s5;s3s6;s4s5s7;s5s6s8;s6s9;s7s8;s8s9;s9;s1s10;s2s10s11;s3s11s12;s4s10s13;s5s11s13s14;s6s12s14s15;s7s13s16;s8s14s16s17;s9s15s17s18;s15s19s22;s14s19s21s23;s11s21s25s27;s10s24s26s27;s13s20s21s24;s16s20s23;s12s19s25;s18s22;s17s22s23;s19s28s33s34;s21s32s33s36;s24s32s35;s22s29s30s34;s26s35;s23s30s31s33;s20s31s32;s27s35s36;s25s28s36;s35s36;s34;s32s70;s33s36;;;;;;s33;s35;;s74;s76s77;s82s85s86;s73;s83s88;s78s79s89;s75;s91;s80s81s92;s85;s82;s83;s83;s82;s88;s85;s89;s87;s88;s91;;s92;s84;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">774.0000</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 39 6 3 9 15</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">
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                  <bond atomRefs2="a28 a72" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a30 a69" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a70" order="S"/>
                  <bond atomRefs2="a32 a75" order="S"/>
                  <bond atomRefs2="a32 a70" order="S"/>
                  <bond atomRefs2="a32 a66" order="S"/>
                  <bond atomRefs2="a32 a65" order="S"/>
                  <bond atomRefs2="a33 a69" order="S"/>
                  <bond atomRefs2="a33 a64" order="S"/>
                  <bond atomRefs2="a33 a65" order="S"/>
                  <bond atomRefs2="a33 a76" order="S"/>
                  <bond atomRefs2="a33 a82" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a34 a67" order="S"/>
                  <bond atomRefs2="a34 a74" order="S"/>
                  <bond atomRefs2="a35 a73" order="S"/>
                  <bond atomRefs2="a35 a71" order="S"/>
                  <bond atomRefs2="a35 a66" order="S"/>
                  <bond atomRefs2="a35 a83" order="S"/>
                  <bond atomRefs2="a36 a71" order="S"/>
                  <bond atomRefs2="a36 a72" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a36 a73" order="S"/>
                  <bond atomRefs2="a36 a76" order="S"/>
                  <bond atomRefs2="a73 a88" order="S"/>
                  <bond atomRefs2="a74 a85" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a86" order="S"/>
                  <bond atomRefs2="a77 a86" order="S"/>
                  <bond atomRefs2="a78 a90" order="S"/>
                  <bond atomRefs2="a79 a90" order="S"/>
                  <bond atomRefs2="a80 a93" order="S"/>
                  <bond atomRefs2="a81 a93" order="S"/>
                  <bond atomRefs2="a82 a87" order="S"/>
                  <bond atomRefs2="a82 a95" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a89" order="S"/>
                  <bond atomRefs2="a83 a97" order="S"/>
                  <bond atomRefs2="a83 a96" order="S"/>
                  <bond atomRefs2="a84 a108" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a94" order="S"/>
                  <bond atomRefs2="a85 a100" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
                  <bond atomRefs2="a87 a102" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
                  <bond atomRefs2="a88 a99" order="S"/>
                  <bond atomRefs2="a88 a103" order="S"/>
                  <bond atomRefs2="a89 a90" order="S"/>
                  <bond atomRefs2="a89 a101" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a91 a105" order="S"/>
                  <bond atomRefs2="a91 a104" order="S"/>
                  <bond atomRefs2="a92 a93" order="S"/>
                  <bond atomRefs2="a92 a106" order="S"/>
               </bondArray>
               <formula concise="C 9 H 15 Cd 36 N 3 O 6 S 39">
                  <atomArray count="9 15 36 3 6 39" elementType="C H Cd N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5543.443799999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H6NO2S.C3H5NO2S.C3H4O2S.36Cd.HN.36S.H/c2*4-2(1-7)3(5)6;4-3(5)1-2-6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2,7H,1,4H2;2H,1,4H2;1,6H,2H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:85,87,86,82,76,77,74;88,89,90,83,78,79,73;92,91,93,80,81,75;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;35;36;32;34;84;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;107/E:2*(5,6);(4,5);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:3.3,5.1,6.1;3.3,5.1,6.1,7.1;1.3,3.3,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:108CdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdCdS3S3SS3S3SSSS1SS3S3S3SSS3SSS3SSSSS3S3SS3SSS3SS1SS3S3S3S3SSO3O1O1O1O1O1N4N4N1CC3CCCC3CC3C3HHHHHHHHHHHHHH0H/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s2s4;s2s3s5;s3s6;s4s5s7;s5s6s8;s6s9;s7s8;s8s9;s9;s1s10;s2s10s11;s3s11s12;s4s10s13;s5s11s13s14;s6s12s14s15;s7s13s16;s8s14s16s17;s9s15s17s18;s15s19s22;s14s19s21s23;s11s21s25s27;s10s24s26s27;s13s20s21s24;s16s20s23;s12s19s25;s18s22;s17s22s23;s19s28s33s34;s21s32s33s36;s24s32s35;s22s29s30s34;s26;s23s30s31s33;s20s31s32;s27s35s36;s25s28s36;s35s36;s34;s32;s33s36;;;;;;s33;s35;;s74;s76s77;s82s85s86;s73;s83s88;s78s79s89;s75;s91;s80s81s92;s85;s82;s83;s83;s82;s88;s85;s89;s87;s88;s91;s91;s92;;s84;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
