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<module xmlns="http://www.xml-cml.org/schema"
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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">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
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               </parameter>
               <parameter dictRef="cc:subversion">
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               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.056802448069625</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="a192 a300" order="S"/>
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                  <bond atomRefs2="a197 a198" order="S"/>
                  <bond atomRefs2="a199 a200" order="S"/>
                  <bond atomRefs2="a201 a202" order="S"/>
                  <bond atomRefs2="a203 a204" order="S"/>
                  <bond atomRefs2="a205 a206" order="S"/>
                  <bond atomRefs2="a207 a208" order="S"/>
                  <bond atomRefs2="a209 a210" order="S"/>
                  <bond atomRefs2="a211 a212" order="S"/>
                  <bond atomRefs2="a213 a214" order="S"/>
                  <bond atomRefs2="a215 a216" order="S"/>
                  <bond atomRefs2="a217 a218" order="S"/>
                  <bond atomRefs2="a219 a220" order="S"/>
                  <bond atomRefs2="a221 a222" order="S"/>
                  <bond atomRefs2="a223 a224" order="S"/>
                  <bond atomRefs2="a225 a226" order="S"/>
                  <bond atomRefs2="a227 a228" order="S"/>
                  <bond atomRefs2="a229 a230" order="S"/>
                  <bond atomRefs2="a231 a232" order="S"/>
                  <bond atomRefs2="a233 a234" order="S"/>
                  <bond atomRefs2="a235 a236" order="S"/>
                  <bond atomRefs2="a237 a238" order="S"/>
                  <bond atomRefs2="a239 a240" order="S"/>
                  <bond atomRefs2="a241 a253" order="S"/>
                  <bond atomRefs2="a241 a292" order="S"/>
                  <bond atomRefs2="a242 a289" order="S"/>
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                  <bond atomRefs2="a243 a299" order="S"/>
                  <bond atomRefs2="a244 a260" order="S"/>
                  <bond atomRefs2="a244 a298" order="S"/>
                  <bond atomRefs2="a245 a261" order="S"/>
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                  <bond atomRefs2="a246 a263" order="S"/>
                  <bond atomRefs2="a246 a293" order="S"/>
                  <bond atomRefs2="a247 a280" order="S"/>
                  <bond atomRefs2="a247 a265" order="S"/>
                  <bond atomRefs2="a248 a277" order="S"/>
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                  <bond atomRefs2="a249 a287" order="S"/>
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               <formula concise="C120H120N48Zn12">
                  <atomArray count="120 120 48 12" elementType="C H N Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2898.5135999999998</scalar>
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            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">600</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>
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               <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>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">984.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <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>
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               <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>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            </parameterList>
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               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE Zn 06Sep2000|PAW_PBE N 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">H C Zn N</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="4">1.000 4.000 12.000 5.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">120 120 12 48</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-1955.81703056</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-1955.81703056</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-1955.81703056</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.0324</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1109022E-02</array>
                  </module>
               </property>
            </propertyList>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">17.246829972528523</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.254785368171873</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.04</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">89.99</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a156 a264" order="S"/>
                  <bond atomRefs2="a156 a160" order="S"/>
                  <bond atomRefs2="a157 a265" order="S"/>
                  <bond atomRefs2="a158 a266" order="S"/>
                  <bond atomRefs2="a159 a267" order="S"/>
                  <bond atomRefs2="a160 a268" order="S"/>
                  <bond atomRefs2="a161 a269" order="S"/>
                  <bond atomRefs2="a162 a270" order="S"/>
                  <bond atomRefs2="a163 a271" order="S"/>
                  <bond atomRefs2="a164 a272" order="S"/>
                  <bond atomRefs2="a165 a273" order="S"/>
                  <bond atomRefs2="a166 a274" order="S"/>
                  <bond atomRefs2="a167 a275" order="S"/>
                  <bond atomRefs2="a168 a276" order="S"/>
                  <bond atomRefs2="a169 a277" order="S"/>
                  <bond atomRefs2="a169 a191" order="S"/>
                  <bond atomRefs2="a170 a190" order="S"/>
                  <bond atomRefs2="a170 a278" order="S"/>
                  <bond atomRefs2="a171 a279" order="S"/>
                  <bond atomRefs2="a171 a189" order="S"/>
                  <bond atomRefs2="a172 a280" order="S"/>
                  <bond atomRefs2="a172 a192" order="S"/>
                  <bond atomRefs2="a173 a281" order="S"/>
                  <bond atomRefs2="a173 a187" order="S"/>
                  <bond atomRefs2="a174 a282" order="S"/>
                  <bond atomRefs2="a174 a186" order="S"/>
                  <bond atomRefs2="a175 a185" order="S"/>
                  <bond atomRefs2="a175 a283" order="S"/>
                  <bond atomRefs2="a176 a188" order="S"/>
                  <bond atomRefs2="a176 a284" order="S"/>
                  <bond atomRefs2="a177 a285" order="S"/>
                  <bond atomRefs2="a177 a183" order="S"/>
                  <bond atomRefs2="a178 a182" order="S"/>
                  <bond atomRefs2="a178 a286" order="S"/>
                  <bond atomRefs2="a179 a287" order="S"/>
                  <bond atomRefs2="a179 a181" order="S"/>
                  <bond atomRefs2="a180 a184" order="S"/>
                  <bond atomRefs2="a180 a288" order="S"/>
                  <bond atomRefs2="a181 a289" order="S"/>
                  <bond atomRefs2="a182 a290" order="S"/>
                  <bond atomRefs2="a183 a291" order="S"/>
                  <bond atomRefs2="a184 a292" order="S"/>
                  <bond atomRefs2="a185 a293" order="S"/>
                  <bond atomRefs2="a186 a294" order="S"/>
                  <bond atomRefs2="a187 a295" order="S"/>
                  <bond atomRefs2="a188 a296" order="S"/>
                  <bond atomRefs2="a189 a297" order="S"/>
                  <bond atomRefs2="a190 a298" order="S"/>
                  <bond atomRefs2="a191 a299" order="S"/>
                  <bond atomRefs2="a192 a300" order="S"/>
                  <bond atomRefs2="a193 a194" order="S"/>
                  <bond atomRefs2="a195 a196" order="S"/>
                  <bond atomRefs2="a197 a198" order="S"/>
                  <bond atomRefs2="a199 a200" order="S"/>
                  <bond atomRefs2="a201 a202" order="S"/>
                  <bond atomRefs2="a203 a204" order="S"/>
                  <bond atomRefs2="a205 a206" order="S"/>
                  <bond atomRefs2="a207 a208" order="S"/>
                  <bond atomRefs2="a209 a210" order="S"/>
                  <bond atomRefs2="a211 a212" order="S"/>
                  <bond atomRefs2="a213 a214" order="S"/>
                  <bond atomRefs2="a215 a216" order="S"/>
                  <bond atomRefs2="a217 a218" order="S"/>
                  <bond atomRefs2="a219 a220" order="S"/>
                  <bond atomRefs2="a221 a222" order="S"/>
                  <bond atomRefs2="a223 a224" order="S"/>
                  <bond atomRefs2="a225 a226" order="S"/>
                  <bond atomRefs2="a227 a228" order="S"/>
                  <bond atomRefs2="a229 a230" order="S"/>
                  <bond atomRefs2="a231 a232" order="S"/>
                  <bond atomRefs2="a233 a234" order="S"/>
                  <bond atomRefs2="a235 a236" order="S"/>
                  <bond atomRefs2="a237 a238" order="S"/>
                  <bond atomRefs2="a239 a240" order="S"/>
                  <bond atomRefs2="a241 a253" order="S"/>
                  <bond atomRefs2="a241 a292" order="S"/>
                  <bond atomRefs2="a242 a289" order="S"/>
                  <bond atomRefs2="a242 a255" order="S"/>
                  <bond atomRefs2="a243 a300" order="S"/>
                  <bond atomRefs2="a243 a257" order="S"/>
                  <bond atomRefs2="a244 a297" order="S"/>
                  <bond atomRefs2="a244 a259" order="S"/>
                  <bond atomRefs2="a245 a261" order="S"/>
                  <bond atomRefs2="a245 a296" order="S"/>
                  <bond atomRefs2="a246 a263" order="S"/>
                  <bond atomRefs2="a246 a293" order="S"/>
                  <bond atomRefs2="a247 a280" order="S"/>
                  <bond atomRefs2="a247 a265" order="S"/>
                  <bond atomRefs2="a248 a277" order="S"/>
                  <bond atomRefs2="a248 a267" order="S"/>
                  <bond atomRefs2="a249 a287" order="S"/>
                  <bond atomRefs2="a249 a270" order="S"/>
                  <bond atomRefs2="a250 a272" order="S"/>
                  <bond atomRefs2="a250 a286" order="S"/>
                  <bond atomRefs2="a251 a284" order="S"/>
                  <bond atomRefs2="a251 a273" order="S"/>
                  <bond atomRefs2="a252 a276" order="S"/>
                  <bond atomRefs2="a252 a282" order="S"/>
               </bondArray>
               <formula concise="C120H120N48Zn12">
                  <atomArray count="120 120 48 12" elementType="C H N Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2898.5135999999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
