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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        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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         <module dictRef="cc:environment" id="environment">
            <parameterList>
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               </parameter>
               <parameter dictRef="cc:programVersion">
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            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.056802749272187</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a93 a153" order="S"/>
                  <bond atomRefs2="a94 a154" order="S"/>
                  <bond atomRefs2="a95 a155" order="S"/>
                  <bond atomRefs2="a96 a156" order="S"/>
                  <bond atomRefs2="a97 a157" order="S"/>
                  <bond atomRefs2="a97 a119" order="S"/>
                  <bond atomRefs2="a98 a118" order="S"/>
                  <bond atomRefs2="a98 a158" order="S"/>
                  <bond atomRefs2="a99 a117" order="S"/>
                  <bond atomRefs2="a99 a159" order="S"/>
                  <bond atomRefs2="a100 a160" order="S"/>
                  <bond atomRefs2="a100 a120" order="S"/>
                  <bond atomRefs2="a101 a161" order="S"/>
                  <bond atomRefs2="a101 a115" order="S"/>
                  <bond atomRefs2="a102 a114" order="S"/>
                  <bond atomRefs2="a102 a162" order="S"/>
                  <bond atomRefs2="a103 a113" order="S"/>
                  <bond atomRefs2="a103 a163" order="S"/>
                  <bond atomRefs2="a104 a164" order="S"/>
                  <bond atomRefs2="a104 a116" order="S"/>
                  <bond atomRefs2="a105 a165" order="S"/>
                  <bond atomRefs2="a105 a111" order="S"/>
                  <bond atomRefs2="a106 a166" order="S"/>
                  <bond atomRefs2="a106 a110" order="S"/>
                  <bond atomRefs2="a107 a109" order="S"/>
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                  <bond atomRefs2="a108 a168" order="S"/>
                  <bond atomRefs2="a108 a112" order="S"/>
                  <bond atomRefs2="a109 a169" order="S"/>
                  <bond atomRefs2="a110 a170" order="S"/>
                  <bond atomRefs2="a111 a171" order="S"/>
                  <bond atomRefs2="a112 a172" order="S"/>
                  <bond atomRefs2="a113 a173" order="S"/>
                  <bond atomRefs2="a114 a174" order="S"/>
                  <bond atomRefs2="a115 a175" order="S"/>
                  <bond atomRefs2="a116 a176" order="S"/>
                  <bond atomRefs2="a117 a177" order="S"/>
                  <bond atomRefs2="a118 a178" order="S"/>
                  <bond atomRefs2="a119 a179" order="S"/>
                  <bond atomRefs2="a120 a180" order="S"/>
                  <bond atomRefs2="a121 a133" order="S"/>
                  <bond atomRefs2="a121 a172" order="S"/>
                  <bond atomRefs2="a122 a169" order="S"/>
                  <bond atomRefs2="a122 a135" order="S"/>
                  <bond atomRefs2="a123 a180" order="S"/>
                  <bond atomRefs2="a123 a137" order="S"/>
                  <bond atomRefs2="a124 a178" order="S"/>
                  <bond atomRefs2="a124 a140" order="S"/>
                  <bond atomRefs2="a125 a141" order="S"/>
                  <bond atomRefs2="a125 a176" order="S"/>
                  <bond atomRefs2="a126 a173" order="S"/>
                  <bond atomRefs2="a126 a143" order="S"/>
                  <bond atomRefs2="a127 a160" order="S"/>
                  <bond atomRefs2="a127 a145" order="S"/>
                  <bond atomRefs2="a128 a147" order="S"/>
                  <bond atomRefs2="a128 a157" order="S"/>
                  <bond atomRefs2="a129 a149" order="S"/>
                  <bond atomRefs2="a129 a168" order="S"/>
                  <bond atomRefs2="a130 a166" order="S"/>
                  <bond atomRefs2="a130 a152" order="S"/>
                  <bond atomRefs2="a131 a164" order="S"/>
                  <bond atomRefs2="a131 a153" order="S"/>
                  <bond atomRefs2="a132 a155" order="S"/>
                  <bond atomRefs2="a132 a161" order="S"/>
                  <bond atomRefs2="a205 a210" order="S"/>
                  <bond atomRefs2="a205 a206" order="S"/>
                  <bond atomRefs2="a205 a212" order="S"/>
                  <bond atomRefs2="a206 a214" order="S"/>
                  <bond atomRefs2="a206 a207" order="S"/>
                  <bond atomRefs2="a207 a208" order="S"/>
                  <bond atomRefs2="a207 a215" order="S"/>
                  <bond atomRefs2="a208 a212" order="S"/>
                  <bond atomRefs2="a208 a209" order="S"/>
                  <bond atomRefs2="a209 a217" order="S"/>
                  <bond atomRefs2="a209 a216" order="S"/>
                  <bond atomRefs2="a209 a218" order="S"/>
                  <bond atomRefs2="a210 a219" order="S"/>
                  <bond atomRefs2="a210 a220" order="S"/>
                  <bond atomRefs2="a210 a221" order="S"/>
                  <bond atomRefs2="a211 a224" order="S"/>
                  <bond atomRefs2="a211 a213" order="S"/>
                  <bond atomRefs2="a211 a222" order="S"/>
                  <bond atomRefs2="a211 a223" order="S"/>
                  <bond atomRefs2="a213 a225" order="S"/>
               </bondArray>
               <formula concise="C79H60Br24N48O2Zn12">
                  <atomArray count="79 60 24 48 2 12" elementType="C H Br N O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4355.769699999996</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</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">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">940.0000</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">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</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>
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="8">PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE Zn 06Sep2000|PAW_PBE N 08Apr2002|PAW_PBE Br 06Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="8">H C Zn N Br C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="8">1.000 12.011 65.390 14.001 79.904 12.011 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="8">1.000 4.000 12.000 5.000 7.000 4.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="8">48 72 12 48 24 7 2 12</array>
               </module>
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         <module dictRef="cc:calculation" id="calculation">
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               <module cmlx:templateRef="eigenvalues">
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                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
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                  <bond atomRefs2="a88 a148" order="S"/>
                  <bond atomRefs2="a89 a149" order="S"/>
                  <bond atomRefs2="a90 a150" order="S"/>
                  <bond atomRefs2="a91 a151" order="S"/>
                  <bond atomRefs2="a92 a152" order="S"/>
                  <bond atomRefs2="a93 a153" order="S"/>
                  <bond atomRefs2="a94 a154" order="S"/>
                  <bond atomRefs2="a95 a155" order="S"/>
                  <bond atomRefs2="a96 a156" order="S"/>
                  <bond atomRefs2="a97 a157" order="S"/>
                  <bond atomRefs2="a97 a119" order="S"/>
                  <bond atomRefs2="a98 a118" order="S"/>
                  <bond atomRefs2="a98 a158" order="S"/>
                  <bond atomRefs2="a99 a117" order="S"/>
                  <bond atomRefs2="a99 a159" order="S"/>
                  <bond atomRefs2="a100 a160" order="S"/>
                  <bond atomRefs2="a100 a120" order="S"/>
                  <bond atomRefs2="a101 a161" order="S"/>
                  <bond atomRefs2="a101 a115" order="S"/>
                  <bond atomRefs2="a102 a114" order="S"/>
                  <bond atomRefs2="a102 a162" order="S"/>
                  <bond atomRefs2="a103 a113" order="S"/>
                  <bond atomRefs2="a103 a163" order="S"/>
                  <bond atomRefs2="a104 a164" order="S"/>
                  <bond atomRefs2="a104 a116" order="S"/>
                  <bond atomRefs2="a105 a165" order="S"/>
                  <bond atomRefs2="a105 a111" order="S"/>
                  <bond atomRefs2="a106 a166" order="S"/>
                  <bond atomRefs2="a106 a110" order="S"/>
                  <bond atomRefs2="a107 a109" order="S"/>
                  <bond atomRefs2="a107 a167" order="S"/>
                  <bond atomRefs2="a108 a168" order="S"/>
                  <bond atomRefs2="a108 a112" order="S"/>
                  <bond atomRefs2="a109 a169" order="S"/>
                  <bond atomRefs2="a110 a170" order="S"/>
                  <bond atomRefs2="a111 a171" order="S"/>
                  <bond atomRefs2="a112 a172" order="S"/>
                  <bond atomRefs2="a113 a173" order="S"/>
                  <bond atomRefs2="a114 a174" order="S"/>
                  <bond atomRefs2="a115 a175" order="S"/>
                  <bond atomRefs2="a116 a176" order="S"/>
                  <bond atomRefs2="a117 a177" order="S"/>
                  <bond atomRefs2="a118 a178" order="S"/>
                  <bond atomRefs2="a119 a179" order="S"/>
                  <bond atomRefs2="a120 a180" order="S"/>
                  <bond atomRefs2="a121 a133" order="S"/>
                  <bond atomRefs2="a121 a172" order="S"/>
                  <bond atomRefs2="a122 a169" order="S"/>
                  <bond atomRefs2="a122 a135" order="S"/>
                  <bond atomRefs2="a123 a180" order="S"/>
                  <bond atomRefs2="a123 a137" order="S"/>
                  <bond atomRefs2="a124 a178" order="S"/>
                  <bond atomRefs2="a124 a140" order="S"/>
                  <bond atomRefs2="a125 a141" order="S"/>
                  <bond atomRefs2="a125 a176" order="S"/>
                  <bond atomRefs2="a126 a173" order="S"/>
                  <bond atomRefs2="a126 a143" order="S"/>
                  <bond atomRefs2="a127 a160" order="S"/>
                  <bond atomRefs2="a127 a145" order="S"/>
                  <bond atomRefs2="a128 a147" order="S"/>
                  <bond atomRefs2="a128 a157" order="S"/>
                  <bond atomRefs2="a129 a149" order="S"/>
                  <bond atomRefs2="a129 a168" order="S"/>
                  <bond atomRefs2="a130 a166" order="S"/>
                  <bond atomRefs2="a130 a152" order="S"/>
                  <bond atomRefs2="a131 a164" order="S"/>
                  <bond atomRefs2="a131 a153" order="S"/>
                  <bond atomRefs2="a132 a155" order="S"/>
                  <bond atomRefs2="a132 a161" order="S"/>
                  <bond atomRefs2="a205 a210" order="S"/>
                  <bond atomRefs2="a205 a206" order="S"/>
                  <bond atomRefs2="a205 a212" order="S"/>
                  <bond atomRefs2="a206 a214" order="S"/>
                  <bond atomRefs2="a206 a207" order="S"/>
                  <bond atomRefs2="a207 a208" order="S"/>
                  <bond atomRefs2="a207 a215" order="S"/>
                  <bond atomRefs2="a208 a212" order="S"/>
                  <bond atomRefs2="a208 a209" order="S"/>
                  <bond atomRefs2="a209 a217" order="S"/>
                  <bond atomRefs2="a209 a216" order="S"/>
                  <bond atomRefs2="a209 a218" order="S"/>
                  <bond atomRefs2="a210 a219" order="S"/>
                  <bond atomRefs2="a210 a220" order="S"/>
                  <bond atomRefs2="a210 a221" order="S"/>
                  <bond atomRefs2="a211 a224" order="S"/>
                  <bond atomRefs2="a211 a213" order="S"/>
                  <bond atomRefs2="a211 a222" order="S"/>
                  <bond atomRefs2="a211 a223" order="S"/>
                  <bond atomRefs2="a213 a225" order="S"/>
               </bondArray>
               <formula concise="C79H60Br24N48O2Zn12">
                  <atomArray count="79 60 24 48 2 12" elementType="C H Br N O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4355.769699999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
