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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/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        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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                  <scalar dataType="xsd:double">984.0000</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="7">PAW_PBE Ti_sv 26Sep2005|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE N 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="7">Ti O C O H N H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="7">47.88 16.00 12.01 16.00 1.00 14.00 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="7">12.00 6.00 4.00 6.00 1.00 5.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="7">40 81 1 1 1 1 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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                  <bond atomRefs2="a33 a113" order="S"/>
                  <bond atomRefs2="a33 a107" order="S"/>
                  <bond atomRefs2="a33 a73" order="S"/>
                  <bond atomRefs2="a33 a78" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a34 a74" order="S"/>
                  <bond atomRefs2="a34 a99" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a108" order="S"/>
                  <bond atomRefs2="a34 a114" order="S"/>
                  <bond atomRefs2="a35 a109" order="S"/>
                  <bond atomRefs2="a35 a115" order="S"/>
                  <bond atomRefs2="a35 a120" order="S"/>
                  <bond atomRefs2="a35 a80" order="S"/>
                  <bond atomRefs2="a35 a75" order="S"/>
                  <bond atomRefs2="a36 a116" order="S"/>
                  <bond atomRefs2="a36 a106" order="S"/>
                  <bond atomRefs2="a36 a101" order="S"/>
                  <bond atomRefs2="a36 a91" order="S"/>
                  <bond atomRefs2="a37 a117" order="S"/>
                  <bond atomRefs2="a37 a112" order="S"/>
                  <bond atomRefs2="a37 a102" order="S"/>
                  <bond atomRefs2="a37 a107" order="S"/>
                  <bond atomRefs2="a38 a118" order="S"/>
                  <bond atomRefs2="a38 a108" order="S"/>
                  <bond atomRefs2="a38 a103" order="S"/>
                  <bond atomRefs2="a38 a93" order="S"/>
                  <bond atomRefs2="a39 a119" order="S"/>
                  <bond atomRefs2="a39 a114" order="S"/>
                  <bond atomRefs2="a39 a104" order="S"/>
                  <bond atomRefs2="a39 a109" order="S"/>
                  <bond atomRefs2="a40 a120" order="S"/>
                  <bond atomRefs2="a40 a105" order="S"/>
                  <bond atomRefs2="a40 a110" order="S"/>
                  <bond atomRefs2="a40 a95" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a122 a125" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
                  <bond atomRefs2="a125 a127" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
               </bondArray>
               <formula concise="CH3NO82Ti40">
                  <atomArray count="1 3 1 82 40" elementType="C H N O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3252.648200000009</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
