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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"
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        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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                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.056802448069625</scalar>
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                  <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="a115 a175" order="S"/>
                  <bond atomRefs2="a116 a176" order="S"/>
                  <bond atomRefs2="a117 a177" order="S"/>
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                  <bond atomRefs2="a119 a179" order="S"/>
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                  <bond atomRefs2="a121 a143" order="S"/>
                  <bond atomRefs2="a121 a181" order="S"/>
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                  <bond atomRefs2="a122 a182" order="S"/>
                  <bond atomRefs2="a123 a183" order="S"/>
                  <bond atomRefs2="a123 a141" order="S"/>
                  <bond atomRefs2="a124 a184" order="S"/>
                  <bond atomRefs2="a124 a144" order="S"/>
                  <bond atomRefs2="a125 a139" order="S"/>
                  <bond atomRefs2="a125 a185" order="S"/>
                  <bond atomRefs2="a126 a138" order="S"/>
                  <bond atomRefs2="a126 a186" order="S"/>
                  <bond atomRefs2="a127 a137" order="S"/>
                  <bond atomRefs2="a127 a187" order="S"/>
                  <bond atomRefs2="a128 a140" order="S"/>
                  <bond atomRefs2="a128 a188" order="S"/>
                  <bond atomRefs2="a129 a189" order="S"/>
                  <bond atomRefs2="a129 a135" order="S"/>
                  <bond atomRefs2="a130 a134" order="S"/>
                  <bond atomRefs2="a130 a190" order="S"/>
                  <bond atomRefs2="a131 a133" order="S"/>
                  <bond atomRefs2="a131 a191" order="S"/>
                  <bond atomRefs2="a132 a136" order="S"/>
                  <bond atomRefs2="a132 a192" order="S"/>
                  <bond atomRefs2="a133 a193" order="S"/>
                  <bond atomRefs2="a134 a194" order="S"/>
                  <bond atomRefs2="a135 a195" order="S"/>
                  <bond atomRefs2="a136 a196" order="S"/>
                  <bond atomRefs2="a137 a197" order="S"/>
                  <bond atomRefs2="a138 a198" order="S"/>
                  <bond atomRefs2="a139 a199" order="S"/>
                  <bond atomRefs2="a140 a200" order="S"/>
                  <bond atomRefs2="a141 a201" order="S"/>
                  <bond atomRefs2="a142 a202" order="S"/>
                  <bond atomRefs2="a143 a203" order="S"/>
                  <bond atomRefs2="a144 a204" order="S"/>
                  <bond atomRefs2="a145 a196" order="S"/>
                  <bond atomRefs2="a145 a157" order="S"/>
                  <bond atomRefs2="a146 a194" order="S"/>
                  <bond atomRefs2="a146 a160" order="S"/>
                  <bond atomRefs2="a147 a161" order="S"/>
                  <bond atomRefs2="a147 a204" order="S"/>
                  <bond atomRefs2="a148 a164" order="S"/>
                  <bond atomRefs2="a148 a202" order="S"/>
                  <bond atomRefs2="a149 a165" order="S"/>
                  <bond atomRefs2="a149 a200" order="S"/>
                  <bond atomRefs2="a150 a197" order="S"/>
                  <bond atomRefs2="a150 a167" order="S"/>
                  <bond atomRefs2="a151 a184" order="S"/>
                  <bond atomRefs2="a151 a169" order="S"/>
                  <bond atomRefs2="a152 a171" order="S"/>
                  <bond atomRefs2="a152 a181" order="S"/>
                  <bond atomRefs2="a153 a174" order="S"/>
                  <bond atomRefs2="a153 a191" order="S"/>
                  <bond atomRefs2="a154 a175" order="S"/>
                  <bond atomRefs2="a154 a189" order="S"/>
                  <bond atomRefs2="a155 a177" order="S"/>
                  <bond atomRefs2="a155 a188" order="S"/>
                  <bond atomRefs2="a156 a179" order="S"/>
                  <bond atomRefs2="a156 a185" order="S"/>
                  <bond atomRefs2="a205 a210" order="S"/>
                  <bond atomRefs2="a205 a212" order="S"/>
                  <bond atomRefs2="a205 a206" order="S"/>
                  <bond atomRefs2="a206 a214" order="S"/>
                  <bond atomRefs2="a206 a207" order="S"/>
                  <bond atomRefs2="a207 a215" order="S"/>
                  <bond atomRefs2="a207 a208" order="S"/>
                  <bond atomRefs2="a208 a209" order="S"/>
                  <bond atomRefs2="a208 a212" order="S"/>
                  <bond atomRefs2="a209 a216" order="S"/>
                  <bond atomRefs2="a209 a217" order="S"/>
                  <bond atomRefs2="a209 a218" order="S"/>
                  <bond atomRefs2="a210 a220" order="S"/>
                  <bond atomRefs2="a210 a221" order="S"/>
                  <bond atomRefs2="a210 a219" order="S"/>
                  <bond atomRefs2="a211 a223" order="S"/>
                  <bond atomRefs2="a211 a224" order="S"/>
                  <bond atomRefs2="a211 a213" order="S"/>
                  <bond atomRefs2="a211 a222" order="S"/>
                  <bond atomRefs2="a213 a225" order="S"/>
               </bondArray>
               <formula concise="C79H84N48O2Zn12">
                  <atomArray count="79 84 48 2 12" elementType="C H N O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2438.0736999999967</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">796.0000</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="7">PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE Zn 06Sep2000|PAW_PBE N 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="7">H C Zn N C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="7">1.000 12.011 65.390 14.001 12.011 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="7">1.000 4.000 12.000 5.000 4.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="7">72 72 12 48 7 2 12</array>
               </module>
            </module>
         </module>
         <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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                          dictRef="cc:force"
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         <module dictRef="cc:finalization" id="finalization">
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                            units="nonsi:electronvolt">-2.6877</array>
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                  <bond atomRefs2="a97 a119" order="S"/>
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                  <bond atomRefs2="a98 a118" order="S"/>
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                  <bond atomRefs2="a99 a117" 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 a163" order="S"/>
                  <bond atomRefs2="a103 a113" order="S"/>
                  <bond atomRefs2="a104 a116" order="S"/>
                  <bond atomRefs2="a104 a164" order="S"/>
                  <bond atomRefs2="a105 a111" order="S"/>
                  <bond atomRefs2="a105 a165" order="S"/>
                  <bond atomRefs2="a106 a110" order="S"/>
                  <bond atomRefs2="a106 a166" 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 a143" order="S"/>
                  <bond atomRefs2="a121 a181" order="S"/>
                  <bond atomRefs2="a122 a142" order="S"/>
                  <bond atomRefs2="a122 a182" order="S"/>
                  <bond atomRefs2="a123 a183" order="S"/>
                  <bond atomRefs2="a123 a141" order="S"/>
                  <bond atomRefs2="a124 a184" order="S"/>
                  <bond atomRefs2="a124 a144" order="S"/>
                  <bond atomRefs2="a125 a139" order="S"/>
                  <bond atomRefs2="a125 a185" order="S"/>
                  <bond atomRefs2="a126 a138" order="S"/>
                  <bond atomRefs2="a126 a186" order="S"/>
                  <bond atomRefs2="a127 a137" order="S"/>
                  <bond atomRefs2="a127 a187" order="S"/>
                  <bond atomRefs2="a128 a140" order="S"/>
                  <bond atomRefs2="a128 a188" order="S"/>
                  <bond atomRefs2="a129 a189" order="S"/>
                  <bond atomRefs2="a129 a135" order="S"/>
                  <bond atomRefs2="a130 a134" order="S"/>
                  <bond atomRefs2="a130 a190" order="S"/>
                  <bond atomRefs2="a131 a133" order="S"/>
                  <bond atomRefs2="a131 a191" order="S"/>
                  <bond atomRefs2="a132 a136" order="S"/>
                  <bond atomRefs2="a132 a192" order="S"/>
                  <bond atomRefs2="a133 a193" order="S"/>
                  <bond atomRefs2="a134 a194" order="S"/>
                  <bond atomRefs2="a135 a195" order="S"/>
                  <bond atomRefs2="a136 a196" order="S"/>
                  <bond atomRefs2="a137 a197" order="S"/>
                  <bond atomRefs2="a138 a198" order="S"/>
                  <bond atomRefs2="a139 a199" order="S"/>
                  <bond atomRefs2="a140 a200" order="S"/>
                  <bond atomRefs2="a141 a201" order="S"/>
                  <bond atomRefs2="a142 a202" order="S"/>
                  <bond atomRefs2="a143 a203" order="S"/>
                  <bond atomRefs2="a144 a204" order="S"/>
                  <bond atomRefs2="a145 a196" order="S"/>
                  <bond atomRefs2="a145 a157" order="S"/>
                  <bond atomRefs2="a146 a194" order="S"/>
                  <bond atomRefs2="a146 a160" order="S"/>
                  <bond atomRefs2="a147 a161" order="S"/>
                  <bond atomRefs2="a147 a204" order="S"/>
                  <bond atomRefs2="a148 a164" order="S"/>
                  <bond atomRefs2="a148 a202" order="S"/>
                  <bond atomRefs2="a149 a165" order="S"/>
                  <bond atomRefs2="a149 a200" order="S"/>
                  <bond atomRefs2="a150 a197" order="S"/>
                  <bond atomRefs2="a150 a167" order="S"/>
                  <bond atomRefs2="a151 a184" order="S"/>
                  <bond atomRefs2="a151 a169" order="S"/>
                  <bond atomRefs2="a152 a171" order="S"/>
                  <bond atomRefs2="a152 a181" order="S"/>
                  <bond atomRefs2="a153 a174" order="S"/>
                  <bond atomRefs2="a153 a191" order="S"/>
                  <bond atomRefs2="a154 a175" order="S"/>
                  <bond atomRefs2="a154 a189" order="S"/>
                  <bond atomRefs2="a155 a177" order="S"/>
                  <bond atomRefs2="a155 a188" order="S"/>
                  <bond atomRefs2="a156 a179" order="S"/>
                  <bond atomRefs2="a156 a185" order="S"/>
                  <bond atomRefs2="a205 a210" order="S"/>
                  <bond atomRefs2="a205 a212" order="S"/>
                  <bond atomRefs2="a205 a206" order="S"/>
                  <bond atomRefs2="a206 a214" order="S"/>
                  <bond atomRefs2="a206 a207" order="S"/>
                  <bond atomRefs2="a207 a215" order="S"/>
                  <bond atomRefs2="a207 a208" order="S"/>
                  <bond atomRefs2="a208 a209" order="S"/>
                  <bond atomRefs2="a208 a212" order="S"/>
                  <bond atomRefs2="a209 a216" order="S"/>
                  <bond atomRefs2="a209 a217" order="S"/>
                  <bond atomRefs2="a209 a218" order="S"/>
                  <bond atomRefs2="a210 a220" order="S"/>
                  <bond atomRefs2="a210 a221" order="S"/>
                  <bond atomRefs2="a210 a219" order="S"/>
                  <bond atomRefs2="a211 a223" order="S"/>
                  <bond atomRefs2="a211 a224" order="S"/>
                  <bond atomRefs2="a211 a213" order="S"/>
                  <bond atomRefs2="a211 a222" order="S"/>
                  <bond atomRefs2="a213 a225" order="S"/>
               </bondArray>
               <formula concise="C79H84N48O2Zn12">
                  <atomArray count="79 84 48 2 12" elementType="C H N O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2438.0736999999967</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
