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        xmlns:cml="http://www.xml-cml.org/schema"
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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"
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               <formula convention="iupac:inchi"
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:149,148,138,145,146;150,147;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;42;43;44;45;47;41;46;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;139;140;141;142;143;144;48/E:(3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:2.3,3.1,4-1;2-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:156CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeZrO1OOOO1O3O3O3O1O3O3O3O1O3O3O3O3O4O4O4O3O4O4O4O3O4O4O4OO3O3O3O3O3O3OO4O4O4O3O4O4O4O3O4O4O4O3O1O1OOOO4O4O4OO4O4O4O1O4O4O4O3O3O4O4OO4O4O4O3O4O4O3O3O3OOOOO3OOO3O3O3OO4O3OO3OOO1OOOCCCHHHHHH/rB:s1;s2;s3;s1;s1s2s5;s2s3s6;s3s4s7;s5;s5s6s9;s6s7s10;s7s8s11;s9;s9s10s13;s10s11s14;s11s12s15;s1s5;s1s2s6s17;s2s3s7s18;s3s4s8s19;s5s9s17;s5s6s10s17s18s21;s6s7s11s18s19s22;s7s8s12s19s20s23;s9s13s21;s10s11s15s22s23;s11s12s16s23s24s26;s13s25;s13s14s25s28;s14s15s26s29;s15s16s26s27s30;s17;s28s29;s19;s20s34;s20s35;s17s18s22s32;s18s19s23s34s37;s19s20s24s34s35s36s38;s24s36s39;s21s22s37;s22s23s26s37s38;s23s24s27s38s39s40s42;s25s28s33;s25s29s33s41s44;s26s30s45;s26s27s31s42s43s46;;s1;s1s2;s2s3;s3s4;s5;s1s5s6;s2s6s7;s3s7s8;s9;s5s9s10;s6s10s11;s7s11s12;s13;s9s13s14;s10s14s15;s11s15s16;s1s5s17;s1s2s6s18;s2s3s7s19;s3s4s8s20;s5s9s21;s5s6s10s22;s6s7s11s23;s7s8s12s24;s9s13s25;s9s10s14s48;s10s11s15s26;s11s12s16s27;s13s28;s13s14s29;s14s15s30;s15s16s31;s1s17s18;s2s18s19;s3s19s20;s4s20;s5s17s21s22;s6s18s22s23;s7s19s23s24;s8s20s24;s9s21s25s48;s10s22s26s48;s11s23s26s27;s12s24s27;s13s25s28s29;s14s29s30s48;s15s26s30s31;s16s27s31;s28;s18;s19s34;s30s31;s20s36;s17s18s22s37;s18s19s23s38;s19s20s24s39;s24s40;s21s22s41s48;s22s23s26s42;s23s24s27s43;s27;s25s29s45s48;s26s30s46s48;s26s27s31s47;s17s32s37;s18s37s38;s19s34s38s39;s20s35s36s39;s21s41;s22s37s41s42;s23s38s42s43;s24s39s40s43;s25s44s45;s41s45s46s48;s26s42s46s47;s27s43s47;s28s33s44;s29s33s45;s30s46;s31s47;s32s37;s34s38;s34s35s39;s35s36;s37s41;s37s38s42;s38s39s43;s36s39s40;s41s45;s41s42s46;s42s43s47;s40s43;s33s44s45;s45s46;s46s47;s47;s41;;s46;s41s138s145s146;s146;s147;s149;s149;s149;s150;s150;s150;/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">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0500</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">1188.0000</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">0.10</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:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</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>
               <parameter dictRef="v:ldaul">
                  <array dataType="xsd:integer" size="6">3 -1 -1 -1 -1 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="6">5.5 0.0 0.0 0.0 0.0 0.0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="6">1.0 0.0 0.0 0.0 0.0 0.0</array>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ce 23Dec2003|PAW_PBE Zr_sv 07Sep2000|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ce Zr O C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">140.115 91.224 16.000 12.011 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">12.000 12.000 6.000 4.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">47 1 99 3 6</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">15.439399719 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-7.719699860 13.370912376 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 22.878900528</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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                  <bond atomRefs2="a46 a47" order="S"/>
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                  <bond atomRefs2="a47 a139" order="S"/>
                  <bond atomRefs2="a47 a123" order="S"/>
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                  <bond atomRefs2="a47 a128" order="S"/>
                  <bond atomRefs2="a47 a144" order="S"/>
                  <bond atomRefs2="a47 a143" order="S"/>
                  <bond atomRefs2="a47 a112" order="S"/>
                  <bond atomRefs2="a48 a74" order="S"/>
                  <bond atomRefs2="a48 a89" order="S"/>
                  <bond atomRefs2="a48 a94" order="S"/>
                  <bond atomRefs2="a48 a90" order="S"/>
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                  <bond atomRefs2="a48 a106" order="S"/>
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                  <bond atomRefs2="a138 a148" order="S"/>
                  <bond atomRefs2="a145 a148" order="S"/>
                  <bond atomRefs2="a146 a149" order="S"/>
                  <bond atomRefs2="a146 a148" order="S"/>
                  <bond atomRefs2="a147 a150" order="S"/>
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                  <bond atomRefs2="a150 a156" order="S"/>
                  <bond atomRefs2="a150 a155" order="S"/>
               </bondArray>
               <formula concise="C3H6Ce47O99Zr">
                  <atomArray count="3 6 47 99 1" elementType="C H Ce O Zr"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">8296.648699999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H3O3.CH3O.47Ce.95O.Zr/c1-5-2(3)4;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H3;1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q2*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
