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        xmlns:xi="http://www.w3.org/2001/XInclude"
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                  <bond atomRefs2="a44 a140" order="S"/>
                  <bond atomRefs2="a44 a135" order="S"/>
                  <bond atomRefs2="a44 a124" order="S"/>
                  <bond atomRefs2="a44 a120" order="S"/>
                  <bond atomRefs2="a45 a139" order="S"/>
                  <bond atomRefs2="a45 a112" order="S"/>
                  <bond atomRefs2="a45 a123" order="S"/>
                  <bond atomRefs2="a45 a124" order="S"/>
                  <bond atomRefs2="a45 a144" order="S"/>
                  <bond atomRefs2="a45 a143" order="S"/>
                  <bond atomRefs2="a45 a128" order="S"/>
                  <bond atomRefs2="a45 a146" order="S"/>
                  <bond atomRefs2="a46 a125" order="S"/>
                  <bond atomRefs2="a46 a121" order="S"/>
                  <bond atomRefs2="a46 a141" order="S"/>
                  <bond atomRefs2="a47 a124" order="S"/>
                  <bond atomRefs2="a47 a76" order="S"/>
                  <bond atomRefs2="a47 a92" order="S"/>
                  <bond atomRefs2="a47 a96" order="S"/>
                  <bond atomRefs2="a47 a108" order="S"/>
                  <bond atomRefs2="a47 a91" order="S"/>
                  <bond atomRefs2="a47 a109" order="S"/>
                  <bond atomRefs2="a47 a112" order="S"/>
                  <bond atomRefs2="a48 a75" order="S"/>
                  <bond atomRefs2="a48 a90" order="S"/>
                  <bond atomRefs2="a48 a123" order="S"/>
                  <bond atomRefs2="a48 a107" order="S"/>
                  <bond atomRefs2="a48 a91" order="S"/>
                  <bond atomRefs2="a48 a95" order="S"/>
                  <bond atomRefs2="a48 a111" order="S"/>
                  <bond atomRefs2="a48 a112" order="S"/>
                  <bond atomRefs2="a139 a154" order="S"/>
                  <bond atomRefs2="a145 a154" order="S"/>
                  <bond atomRefs2="a146 a155" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a164" order="S"/>
                  <bond atomRefs2="a147 a166" order="S"/>
                  <bond atomRefs2="a147 a165" order="S"/>
                  <bond atomRefs2="a148 a153" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a149 a158" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a150 a159" order="S"/>
                  <bond atomRefs2="a151 a157" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a152 a160" order="S"/>
                  <bond atomRefs2="a153 a156" order="S"/>
                  <bond atomRefs2="a154 a157" order="S"/>
                  <bond atomRefs2="a155 a169" order="S"/>
                  <bond atomRefs2="a155 a168" order="S"/>
                  <bond atomRefs2="a155 a167" order="S"/>
                  <bond atomRefs2="a156 a162" order="S"/>
                  <bond atomRefs2="a156 a161" order="S"/>
                  <bond atomRefs2="a157 a163" order="S"/>
               </bondArray>
               <formula concise="C9H12Ce47N2O98Zr">
                  <atomArray count="9 12 47 2 98 1" elementType="C H Ce N O Zr"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">8380.72689999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H9N2O2.CH3O.47Ce.95O.Zr/c1-5-2-3-6(4-7(5)9)10-8(11)12;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2-4,10H,9H2,1H3;1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q2*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:147,149,150,152,148,151,153,154,156,157,139,145;155,146;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;46;47;44;45;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;138;140;141;142;143;144;48/E:(11,12);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12-1;2-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:169CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeZrO1OOOO1O3O3O3O1O3O3O3O1O3O3O3O3O4O4O4O3O4O4O4O3O4O4O4OO3O3O3O3O3O3OO4O4O4O3O4O4O4O3O4O4O4O3O1OOOOO4O4O4O3O4O4O4O1O4O4O4O3O4O4O4O3O4O4O3O4O4O4O3OOOOO3O3O3OOO3O3OO3O3O4O1OOOO1OOCC3C3C3C3C3C3C3CNNHHHHHHHHHHHH/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;s9s10s14s21s22s25;s13s25;s13s14s25s26s27;s14s15s26s28;s15s16s29;s17;s18s31;s19s32;s20s33;s20s34;s17s18s22s31s32;s18s19s23s32s33s36;s19s20s24s33s34s35s37;s21s25;s21s22s26s36s39;s22s23s36s37s40;s25s26s28s39s40;s26s29s40s41s42;s23s24s37s38;s30s43;s25s27s39s42;s11s12s16s23s24s30s44;;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;s9s10s14s26;s10s11s15s48;s11s12s16s47;s13s27;s13s14s28;s14s15s29;s15s16s30;s1s17s18;s2s18s19;s3s19s20;s4s20;s5s17s21s22;s6s18s22s23;s7s19s23s24;s8s20s24;s9s21s25s26;s10s22s26s48;s11s23s47s48;s12s24s47;s13s25s27s28;s14s26s28s29;s15s29s30s48;s16s30s47;s30;s18s32;s19s33;s20s34;s20s35;s17s18s22s36;s18s19s23s37;s19s20s24s38;s21s25s39;s21s22s26s40;s22s23s41s48;s23s24s44s47;s47;s25s26s28s42;s26s29s43s48;s30s45s47s48;s17s31s36;s18s32s36s37;s19s33s37s38;s20s34s35s38;s21s39s40;s22s36s40s41;s23s37s41s44;s24s38s44;s25s39s42s46;s26s40s42s43;s41s43s45s48;s44s45s47;s27s46;s28s42;s29s43;s30s45;s31s32s36;s32s33s37;s33s34s38;s34s35;s36s40;s36s37s41;s37s38s44;s35s38;s39s40s42;s40s41s43;s41s44s45;s44;s42s46;s42s43;s43s45;s45;s44;s45;;s147;s148;s149;s150;s151;s148s152;s139s145;s146;s153;s151s154;s149;s150;s152;s156;s156;s157;s147;s147;s147;s155;s155;s155;/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">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">1222.0000</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="6">PAW_PBE Ce 23Dec2003|PAW_PBE Zr_sv 07Sep2000|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="6">Ce Zr O C N H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">140.115 91.224 16.000 12.011 14.001 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">12.000 12.000 6.000 4.000 5.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">47 1 98 9 2 12</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="1">1</array>
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</module>
