<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:cml="http://www.xml-cml.org/schema"
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        xmlns:convention="http://www.xml-cml.org/convention/"
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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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        id="vasp.outcar">
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a60 a159" order="S"/>
                  <bond atomRefs2="a61 a172" order="S"/>
                  <bond atomRefs2="a61 a177" order="S"/>
                  <bond atomRefs2="a61 a174" order="S"/>
                  <bond atomRefs2="a61 a185" order="S"/>
                  <bond atomRefs2="a61 a160" order="S"/>
                  <bond atomRefs2="a62 a165" order="S"/>
                  <bond atomRefs2="a62 a182" order="S"/>
                  <bond atomRefs2="a62 a163" order="S"/>
                  <bond atomRefs2="a62 a188" order="S"/>
                  <bond atomRefs2="a63 a167" order="S"/>
                  <bond atomRefs2="a63 a184" order="S"/>
                  <bond atomRefs2="a64 a168" order="S"/>
                  <bond atomRefs2="a64 a185" order="S"/>
                  <bond atomRefs2="a64 a177" order="S"/>
               </bondArray>
               <formula concise="O124Zn4Zr60">
                  <atomArray count="124 4 60" elementType="O Zn Zr"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7719.001599999968</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/124O.4Zn.60Zr">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;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/rA:188ZnZnZnZnZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrZrOOO1O1OO3OO3O3O3O1O1O3OO3OO3O3O3O3O4O3O3OO4O4O4O4O3O3OOO3O3O3O3O3O3O4O4O3O4O3O4O1O1O3O3O1OOO3O4O4O4O4O1OOO4O3OO3OO3O3O3O3O4O4OOO4OO4OO3O3OOO3O1O1O0O4O4O4O4O3O3O3OO3O3O3O3OOO3O3O3O4O3O4O3O3O3O4OOOO3O3O1O1O3O1O3OOO3O1O1O/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s56;;;s57;;;s7s17;s8s18;s19;s20;s5s17;s6s9s18;s7s19;s8s11s20;s7s9s15;s8s10s16;s11;s12;s6s9s13;s10s14;s8s11s15;s12s16;s9s13s17;s10s14s18;s11s15s19;s12s16s20;s9s15s18s21;s10s16s22;s11s20s23;s12s24;s5s13s17s25;s6s14s18s26;s7s15s19s27;s8s16s20s28;s7s17s29;s8s18s30;s19s31;s20s32;s9s21s33;s10s22s34;s11s23s35;s12s24s36;s13s25s33;s14s26s34;s15s21s27s35;s16s22s28s36;s17s25s29;s18s21s26s30;s19s27s31;s20s23s28s32;s25;s26;s21s27s29;s22s28s30;s25;s26s33;s27s29;s28s30s35;s25s29s33s37;s26s30s34s38;s27s31s35s39;s28s32s36s40;s41;s33s42;s29s43;s21s30s35s44;s21s33s46;s22s34;s23s35s48;s24s36;s25s37s49;s26s38s50;s27s39s51;s28s40s52;s29s37s43s51;s30s38s44s52;s31s39;s32s40;s33s37s42s46;s34s38;s35s39s44s48;s36s40;s37s43s45;s38s44s46;s39s47;s40s48;s44s46s51;s52;s48;;s41s45s49s55;s42s46s50s56;s43s47s51s57;s4s44s48s52;s37s46s51;s38s52s53;s3s39s48;s40s54;s37s49s58;s38s50s59;s39s51s60;s40s52s61;s41s55;s42s56;s43s57s62;s1s4s44;s45s55s62;s1s2s46s56;s47s57s63;s3s4s48s64;s49s55s58;s50s56s59;s51s57s60;s4s52s53s61;s53s59;s54s61;s2s58;s1s53s59;s54s61s64;s58;s54;s1s2s60;s53;s55s58s62;s56s59;s60s63;s4s61s64;s55;s56;s57s62;/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">-.1E-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">1512.0000</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">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</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="3">PAW_PBE Zn 06Sep2000|PAW_PBE Zr_sv 04Jan2005|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Zn Zr O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">65.39 91.22 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">12.00 12.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">4 60 124</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="4">1 2 3 4</array>
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      </module>
   </module>
</module>
