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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"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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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                  <bond atomRefs2="a43 a143" order="S"/>
                  <bond atomRefs2="a43 a167" order="S"/>
                  <bond atomRefs2="a43 a127" order="S"/>
                  <bond atomRefs2="a44 a152" order="S"/>
                  <bond atomRefs2="a44 a168" order="S"/>
                  <bond atomRefs2="a44 a144" order="S"/>
                  <bond atomRefs2="a44 a128" order="S"/>
                  <bond atomRefs2="a44 a156" order="S"/>
                  <bond atomRefs2="a44 a140" order="S"/>
                  <bond atomRefs2="a45 a146" order="S"/>
                  <bond atomRefs2="a45 a157" order="S"/>
                  <bond atomRefs2="a45 a169" order="S"/>
                  <bond atomRefs2="a45 a129" order="S"/>
                  <bond atomRefs2="a45 a149" order="S"/>
                  <bond atomRefs2="a46 a158" order="S"/>
                  <bond atomRefs2="a46 a150" order="S"/>
                  <bond atomRefs2="a46 a170" order="S"/>
                  <bond atomRefs2="a46 a130" order="S"/>
                  <bond atomRefs2="a47 a171" order="S"/>
                  <bond atomRefs2="a47 a148" order="S"/>
                  <bond atomRefs2="a47 a151" order="S"/>
                  <bond atomRefs2="a47 a159" order="S"/>
                  <bond atomRefs2="a47 a131" order="S"/>
                  <bond atomRefs2="a47 a154" order="S"/>
                  <bond atomRefs2="a47 a133" order="S"/>
                  <bond atomRefs2="a48 a132" order="S"/>
                  <bond atomRefs2="a48 a152" order="S"/>
                  <bond atomRefs2="a48 a134" order="S"/>
                  <bond atomRefs2="a48 a172" order="S"/>
                  <bond atomRefs2="a48 a160" order="S"/>
                  <bond atomRefs2="a49 a185" order="S"/>
                  <bond atomRefs2="a49 a161" order="S"/>
                  <bond atomRefs2="a49 a189" order="S"/>
                  <bond atomRefs2="a49 a149" order="S"/>
                  <bond atomRefs2="a49 a177" order="S"/>
                  <bond atomRefs2="a49 a165" order="S"/>
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                  <bond atomRefs2="a50 a186" order="S"/>
                  <bond atomRefs2="a50 a150" order="S"/>
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                  <bond atomRefs2="a50 a178" order="S"/>
                  <bond atomRefs2="a50 a190" order="S"/>
                  <bond atomRefs2="a50 a162" order="S"/>
                  <bond atomRefs2="a51 a187" order="S"/>
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                  <bond atomRefs2="a51 a191" order="S"/>
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                  <bond atomRefs2="a51 a57" order="S"/>
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                  <bond atomRefs2="a56 a180" order="S"/>
                  <bond atomRefs2="a56 a156" order="S"/>
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                  <bond atomRefs2="a57 a163" order="S"/>
                  <bond atomRefs2="a57 a195" order="S"/>
                  <bond atomRefs2="a57 a183" order="S"/>
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                  <bond atomRefs2="a58 a192" order="S"/>
                  <bond atomRefs2="a58 a164" order="S"/>
                  <bond atomRefs2="a58 a174" order="S"/>
                  <bond atomRefs2="a58 a184" order="S"/>
                  <bond atomRefs2="a58 a166" order="S"/>
                  <bond atomRefs2="a58 a186" order="S"/>
                  <bond atomRefs2="a59 a175" order="S"/>
                  <bond atomRefs2="a59 a181" order="S"/>
                  <bond atomRefs2="a59 a167" order="S"/>
                  <bond atomRefs2="a59 a187" order="S"/>
                  <bond atomRefs2="a60 a168" order="S"/>
                  <bond atomRefs2="a60 a188" order="S"/>
                  <bond atomRefs2="a60 a176" order="S"/>
                  <bond atomRefs2="a61 a182" order="S"/>
                  <bond atomRefs2="a61 a157" order="S"/>
                  <bond atomRefs2="a61 a169" order="S"/>
                  <bond atomRefs2="a61 a178" order="S"/>
                  <bond atomRefs2="a61 a173" order="S"/>
                  <bond atomRefs2="a61 a185" order="S"/>
                  <bond atomRefs2="a62 a158" order="S"/>
                  <bond atomRefs2="a62 a186" order="S"/>
                  <bond atomRefs2="a62 a170" order="S"/>
                  <bond atomRefs2="a62 a174" order="S"/>
                  <bond atomRefs2="a63 a187" order="S"/>
                  <bond atomRefs2="a63 a171" order="S"/>
                  <bond atomRefs2="a63 a184" order="S"/>
                  <bond atomRefs2="a63 a159" order="S"/>
                  <bond atomRefs2="a63 a180" order="S"/>
                  <bond atomRefs2="a63 a175" order="S"/>
                  <bond atomRefs2="a64 a176" order="S"/>
                  <bond atomRefs2="a64 a160" order="S"/>
                  <bond atomRefs2="a64 a188" order="S"/>
                  <bond atomRefs2="a64 a172" order="S"/>
                  <bond atomRefs2="a185 a204" order="S"/>
                  <bond atomRefs2="a189 a197" order="S"/>
                  <bond atomRefs2="a192 a198" order="S"/>
                  <bond atomRefs2="a193 a196" order="S"/>
                  <bond atomRefs2="a194 a199" order="S"/>
                  <bond atomRefs2="a195 a204" order="S"/>
                  <bond atomRefs2="a200 a204" order="S"/>
                  <bond atomRefs2="a201 a204" order="S"/>
               </bondArray>
               <formula concise="CH7Hf64InO131">
                  <atomArray count="1 7 64 1 131" elementType="C H Hf In O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">13646.110100000069</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</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">5</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0150</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">1450.0000</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="5">PAW_PBE Hf_pv 06Sep2000|PAW_PBE O 08Apr2002|PAW_PBE In_d 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Hf O In H C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">178.49 16.00114 .82 1.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 6.00 13.00 1.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">64 131 1 7 1</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>
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                  <bond atomRefs2="a201 a204" order="S"/>
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               <formula concise="CH7Hf64InO131">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">13646.110100000069</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
