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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/"
        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"
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        id="vasp.outcar">
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                  <bond atomRefs2="a123 a128" order="S"/>
               </bondArray>
               <formula concise="C3H8O80STi40">
                  <atomArray count="3 8 80 1 40" elementType="C H O S Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3262.7291000000087</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</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">986.0000</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="6">PAW_PBE Ti_sv 26Sep2005|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE S 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="6">Ti O C H S H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">47.88 16.00 12.01 1.00 32.07 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">12.00 6.00 4.00 1.00 6.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">40 80 3 6 1 2</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="a20 a80" order="S"/>
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                  <bond atomRefs2="a21 a82" order="S"/>
                  <bond atomRefs2="a21 a91" order="S"/>
                  <bond atomRefs2="a21 a96" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a22 a83" order="S"/>
                  <bond atomRefs2="a22 a86" order="S"/>
                  <bond atomRefs2="a22 a92" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a93" order="S"/>
                  <bond atomRefs2="a23 a84" order="S"/>
                  <bond atomRefs2="a23 a87" order="S"/>
                  <bond atomRefs2="a23 a98" order="S"/>
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                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a24 a85" order="S"/>
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                  <bond atomRefs2="a24 a79" order="S"/>
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                  <bond atomRefs2="a25 a100" order="S"/>
                  <bond atomRefs2="a25 a60" order="S"/>
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                  <bond atomRefs2="a27 a97" order="S"/>
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                  <bond atomRefs2="a28 a88" order="S"/>
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                  <bond atomRefs2="a31 a102" order="S"/>
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                  <bond atomRefs2="a31 a76" order="S"/>
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                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a32 a72" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a33 a113" order="S"/>
                  <bond atomRefs2="a33 a104" order="S"/>
                  <bond atomRefs2="a33 a107" order="S"/>
                  <bond atomRefs2="a33 a118" order="S"/>
                  <bond atomRefs2="a33 a73" order="S"/>
                  <bond atomRefs2="a33 a78" order="S"/>
                  <bond atomRefs2="a34 a108" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a114" order="S"/>
                  <bond atomRefs2="a34 a99" order="S"/>
                  <bond atomRefs2="a34 a74" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a35 a109" order="S"/>
                  <bond atomRefs2="a35 a120" order="S"/>
                  <bond atomRefs2="a35 a115" order="S"/>
                  <bond atomRefs2="a35 a75" order="S"/>
                  <bond atomRefs2="a35 a80" 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 a107" order="S"/>
                  <bond atomRefs2="a37 a102" order="S"/>
                  <bond atomRefs2="a38 a108" order="S"/>
                  <bond atomRefs2="a38 a118" 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 a110" order="S"/>
                  <bond atomRefs2="a40 a120" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a40 a105" order="S"/>
                  <bond atomRefs2="a40 a95" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a121 a123" order="S"/>
                  <bond atomRefs2="a121 a130" order="S"/>
                  <bond atomRefs2="a121 a132" order="S"/>
                  <bond atomRefs2="a122 a126" order="S"/>
                  <bond atomRefs2="a122 a125" order="S"/>
                  <bond atomRefs2="a122 a124" order="S"/>
                  <bond atomRefs2="a123 a129" order="S"/>
                  <bond atomRefs2="a123 a127" order="S"/>
                  <bond atomRefs2="a123 a128" order="S"/>
               </bondArray>
               <formula concise="C3H8O80STi40">
                  <atomArray count="3 8 80 1 40" elementType="C H O S Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3262.7291000000087</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
