<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        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>
               <parameter dictRef="v:platform">
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               <parameter dictRef="cc:rundate">
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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">21.807541296</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">104.99</scalar>
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                  <bond atomRefs2="a54 a76" order="S"/>
                  <bond atomRefs2="a54 a63" order="S"/>
                  <bond atomRefs2="a54 a77" order="S"/>
                  <bond atomRefs2="a54 a66" order="S"/>
                  <bond atomRefs2="a54 a75" order="S"/>
                  <bond atomRefs2="a54 a73" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a73" order="S"/>
                  <bond atomRefs2="a55 a80" order="S"/>
                  <bond atomRefs2="a55 a66" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a56 a80" order="S"/>
                  <bond atomRefs2="a57 a66" order="S"/>
                  <bond atomRefs2="a57 a63" order="S"/>
                  <bond atomRefs2="a57 a64" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a64" order="S"/>
                  <bond atomRefs2="a58 a66" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a59 a66" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a60 a70" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a79" order="S"/>
                  <bond atomRefs2="a61 a80" order="S"/>
                  <bond atomRefs2="a62 a80" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a63 a77" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a65 a75" order="S"/>
                  <bond atomRefs2="a65 a73" order="S"/>
                  <bond atomRefs2="a65 a71" order="S"/>
                  <bond atomRefs2="a65 a72" order="S"/>
                  <bond atomRefs2="a65 a74" order="S"/>
                  <bond atomRefs2="a65 a78" order="S"/>
                  <bond atomRefs2="a66 a79" order="S"/>
                  <bond atomRefs2="a66 a80" order="S"/>
                  <bond atomRefs2="a67 a74" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a67 a71" order="S"/>
                  <bond atomRefs2="a67 a81" order="S"/>
                  <bond atomRefs2="a67 a75" order="S"/>
                  <bond atomRefs2="a67 a76" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a75" order="S"/>
                  <bond atomRefs2="a68 a77" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a75" order="S"/>
                  <bond atomRefs2="a70 a82" order="S"/>
                  <bond atomRefs2="a71 a75" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a76 a79" order="S"/>
               </bondArray>
               <formula concise="H16N2Zn64">
                  <atomArray count="16 2 64" elementType="H N Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4214.189400000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/N2.64Zn.16H/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/E:(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.1,2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:82H0H2H2HH2H2HHH2H2H2HHH2HH2N2N2ZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZn/rB:;;;;;;;;;;;;;;;;s17;;;s14s15s16s18;s20;s22;s2;;s19s20s24;s19s26;s14s17s20s21s24;s27;s23s27s29;s20s22s27s30;s23s29;s5s19s24s26;s20s22s23s26s27s29s30s31s32;;;s36;s37;s9s13s16s21;s36s37s38;s33;s19s25s40;s11s19s25s33s42;s27s30s37;s27s31s36s44;s7s8s9;s19s36s42s45;s20s24s26s34;s40s42s47;s19s20s26s27s31s45s47;s27s29s38s44;;s3s4;s35;s41s52s54;s52s55;s35s54;s32;s32s58;s2s3s10s24s41s53;s41s48s55s60;s56;s29s32s54s57s58;s57s58;;s54s55s57s58s59s63s64;s38s51;s38s51s67;s35s68;s5s6s10s33s60;s65s67s68s69;s42s65;s41s52s54s55s65;s33s41s65s67s72s73;s35s54s65s67s68s69s71s73;s27s29s51s54s67s75;s29s35s51s54s63s68s75s76;s52s65s73;s29s32s34s48s54s59s61s63s66s76;s55s56s61s62s66;s19s27s36s37s38s40s42s44s45s47s51s67;s6s11s12s43s70;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-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">794.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</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">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</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="3">PAW_PBE H 15Jun2001|PAW_PBE N 08Apr2002|PAW_PBE Zn 06Sep2000</array>
                  <array dictRef="cc:atomType" size="3">H N Zn</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">1.000 14.001 65.390</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">1.000 5.000 12.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 2 64</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</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>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="2720">-25.5808 -11.3013 -10.9267 -10.5910 -10.5191 -10.3134 -10.2484 -10.2456 -10.1920 -10.0943 -10.0871 -10.0837 -10.0796 -10.0259 -10.0231 -10.0059 -9.9834 -9.9803 -9.9659 -9.9594 -9.9523 -9.9454 -9.9329 -9.9209 -9.8764 -9.8756 -9.8734 -9.8664 -9.8545 -9.8173 -9.8140 -9.8123 -9.8119 -9.7971 -9.7752 -9.7726 -9.7461 -9.7365 -9.7358 -9.7275 -9.7265 -9.7249 -9.7208 -9.7154 -9.7143 -9.7118 -9.7094 -9.6984 -9.6900 -9.6881 -9.6842 -9.6814 -9.6705 -9.6676 -9.6659 -9.6630 -9.6627 -9.6606 -9.6315 -9.6303 -9.6259 -9.6256 -9.6208 -9.6162 -9.6155 -9.6093 -9.6067 -9.6052 -9.6020 -9.5987 -9.5822 -9.5750 -9.5740 -9.5723 -9.5519 -9.5508 -9.5433 -9.5425 -9.5398 -9.5391 -9.5340 -9.5164 -9.5155 -9.5112 -9.5092 -9.5035 -9.5023 -9.4888 -9.4876 -9.4869 -9.4843 -9.4579 -9.4560 -9.4542 -9.4524 -9.4522 -9.4510 -9.4493 -9.4420 -9.4405 -9.4371 -9.4354 -9.4349 -9.4338 -9.4331 -9.4168 -9.4128 -9.4073 -9.4057 -9.4040 -9.4035 -9.4030 -9.4010 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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                     <list cmlx:templateRef="totals">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">74.59101078</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">74.61469193</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">74.59890450</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5093</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1481385E-07</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.208313470694652</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.807541296</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">104.99</scalar>
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         </module>
      </module>
   </module>
</module>
