<?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">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-02-24T11:02:23.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.415327578</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.604156735476685</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>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="0.67366985"
                        xFract="0.12885799"
                        y3="0.0901236"
                        yFract="0.01664839"
                        z3="7.93587288"
                        zFract="0.36390498"/>
                  <atom elementType="H"
                        id="a2"
                        x3="2.33219204"
                        xFract="0.5344864"
                        y3="2.09914335"
                        yFract="0.38777142"
                        z3="7.76255744"
                        zFract="0.35595748"/>
                  <atom elementType="Zn"
                        id="a3"
                        x3="0.45946022"
                        xFract="0.30994133"
                        y3="4.55118807"
                        yFract="0.84073375"
                        z3="4.67709958"
                        zFract="0.21447166"/>
                  <atom elementType="Zn"
                        id="a4"
                        x3="1.71630501"
                        xFract="0.55487932"
                        y3="4.81095363"
                        yFract="0.88871983"
                        z3="2.14974991"
                        zFract="0.09857828"/>
                  <atom elementType="Zn"
                        id="a5"
                        x3="-0.26641247"
                        xFract="0.09074748"
                        y3="2.82948823"
                        yFract="0.52268687"
                        z3="2.50804149"
                        zFract="0.11500799"/>
                  <atom elementType="Zn"
                        id="a6"
                        x3="0.99135875"
                        xFract="0.33967039"
                        y3="3.1663651"
                        yFract="0.5849176"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a7"
                        x3="3.69902256"
                        xFract="0.87553855"
                        y3="3.8915759"
                        yFract="0.71888464"
                        z3="0.35829158"
                        zFract="0.01642971"/>
                  <atom elementType="Zn"
                        id="a8"
                        x3="1.8582805"
                        xFract="0.51234145"
                        y3="3.4208063"
                        yFract="0.63192012"
                        z3="6.78235142"
                        zFract="0.31100945"/>
                  <atom elementType="Zn"
                        id="a9"
                        x3="4.86040463"
                        xFract="0.90185548"
                        y3="0.08750949"
                        yFract="0.01616549"
                        z3="6.75621203"
                        zFract="0.30981081"/>
                  <atom elementType="Zn"
                        id="a10"
                        x3="2.25399"
                        xFract="0.43673166"
                        y3="0.41463751"
                        yFract="0.07659533"
                        z3="7.24931849"
                        zFract="0.33242255"/>
                  <atom elementType="Zn"
                        id="a11"
                        x3="3.83094666"
                        xFract="0.75832897"
                        y3="1.02918488"
                        yFract="0.19011969"
                        z3="4.32107228"
                        zFract="0.19814578"/>
                  <atom elementType="Zn"
                        id="a12"
                        x3="1.14888658"
                        xFract="0.29570647"
                        y3="1.6893182"
                        yFract="0.31206507"
                        z3="4.70209037"
                        zFract="0.21561763"/>
                  <atom elementType="Zn"
                        id="a13"
                        x3="2.44125129"
                        xFract="0.55487932"
                        y3="2.10427743"
                        yFract="0.38871983"
                        z3="2.14974991"
                        zFract="0.09857828"/>
                  <atom elementType="Zn"
                        id="a14"
                        x3="0.45853381"
                        xFract="0.09074748"
                        y3="0.12281202"
                        yFract="0.02268687"
                        z3="2.50804149"
                        zFract="0.11500799"/>
                  <atom elementType="Zn"
                        id="a15"
                        x3="1.71630503"
                        xFract="0.33967039"
                        y3="0.45968889"
                        yFract="0.0849176"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a16"
                        x3="4.62081468"
                        xFract="0.99011422"
                        y3="2.76653321"
                        yFract="0.51105729"
                        z3="6.22057324"
                        zFract="0.28524872"/>
                  <atom elementType="Zn"
                        id="a17"
                        x3="3.12742134"
                        xFract="0.7649169"
                        y3="3.78908327"
                        yFract="0.69995134"
                        z3="4.29426492"
                        zFract="0.19691651"/>
                  <atom elementType="Zn"
                        id="a18"
                        x3="4.42396884"
                        xFract="0.87553855"
                        y3="1.18489969"
                        yFract="0.21888464"
                        z3="0.35829158"
                        zFract="0.01642971"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H2Zn16">
                  <atomArray count="2 16" elementType="H Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1046.544</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Zn.2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;2/rA:18HH2ZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZn/rB:;;s3;s4;s4s5;s4s6;s2s3;;s1s2s9;s9;s5s8s11;s4s5s6s7s11;s5s12s13;s6s13s14;s9s11;s3s4s8s11s13s16;s7s13s15;/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">5</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</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">194.0000</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="2">PAW_PBE H 15Jun2001|PAW_PBE Zn 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">H Zn</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">1.000 65.390</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">1.000 12.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">2 16</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">5 5 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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="2080">-11.1755 -10.2676 -9.9635 -9.9198 -9.8682 -9.8555 -9.8340 -9.8232 -9.7847 -9.7688 -9.7487 -9.7253 -9.6875 -9.6603 -9.6512 -9.6395 -9.6119 -9.5794 -9.5364 -9.5292 -9.5028 -9.4874 -9.4838 -9.4564 -9.4314 -9.3769 -9.3623 -9.3345 -9.3190 -9.3162 -9.3112 -9.2758 -9.2679 -9.2568 -9.2497 -9.2400 -9.2170 -9.2090 -9.2018 -9.1864 -9.1670 -9.1358 -9.1159 -9.1061 -9.1008 -9.0876 -9.0655 -9.0541 -9.0505 -9.0313 -9.0138 -9.0069 -8.9863 -8.9790 -8.9405 -8.9359 -8.9286 -8.9120 -8.9088 -8.8918 -8.8848 -8.8774 -8.8541 -8.8524 -8.8404 -8.8310 -8.8151 -8.8101 -8.8069 -8.7963 -8.7875 -8.7769 -8.7744 -8.7640 -8.7535 -8.7512 -8.7357 -8.7126 -8.6881 -8.6663 -8.6577 -8.5671 -7.9229 -6.0783 -5.5672 -5.3219 -5.2570 -5.0028 -4.7323 -4.2390 -4.0733 -3.8449 -3.6072 -3.3056 -2.9357 -2.4485 -2.2866 -1.9898 -1.6699 -1.4624 -1.0803 -0.6125 -0.4515 -0.0244 0.1586 0.5096 0.5885 1.1247 1.6535 2.1397 2.2433 2.4514 2.5730 2.8254 2.9576 3.0394 3.4360 3.5943 4.0213 4.2005 4.6435 4.9106 5.2292 5.2786 5.3439 5.4931 5.5920 5.9254 6.1246 6.1951 6.6648 6.7985 6.8507 7.1191 7.2482 7.4683 7.6638 7.8788 7.9963 8.1239 8.2353 8.3272 8.4447 8.5086 8.6856 8.7271 8.7662 8.8379 8.9416 9.1040 9.1562 9.4451 9.7976 9.8796 10.0815 10.1943 10.2712 10.3162 10.4179 10.4958 -10.9597 -10.1366 -9.9496 -9.9181 -9.8865 -9.8724 -9.8436 -9.8051 -9.7947 -9.7581 -9.7235 -9.6860 -9.6577 -9.6468 -9.6142 -9.6012 -9.5824 -9.5640 -9.5509 -9.5309 -9.5175 -9.4848 -9.4648 -9.4420 -9.4128 -9.3999 -9.3838 -9.3471 -9.3332 -9.3234 -9.3160 -9.2829 -9.2729 -9.2667 -9.2468 -9.2382 -9.2307 -9.2069 -9.2008 -9.1767 -9.1560 -9.1477 -9.1404 -9.1267 -9.1080 -9.0882 -9.0818 -9.0573 -9.0420 -9.0374 -9.0198 -9.0030 -8.9858 -8.9751 -8.9679 -8.9483 -8.9255 -8.9163 -8.9012 -8.8862 -8.8813 -8.8723 -8.8657 -8.8485 -8.8420 -8.8350 -8.8232 -8.8167 -8.8024 -8.7925 -8.7859 -8.7781 -8.7691 -8.7599 -8.7548 -8.7473 -8.7314 -8.7058 -8.6885 -8.6773 -8.6468 -8.5513 -7.7376 -7.0537 -6.2459 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                        x3="0.45946"
                        xFract="0.30994138"
                        y3="4.55119"
                        yFract="0.84073411"
                        z3="4.6771"
                        zFract="0.21447168"/>
                  <atom elementType="Zn"
                        id="a4"
                        x3="1.71631"
                        xFract="0.55488006"
                        y3="4.81095"
                        yFract="0.88871916"
                        z3="2.14975"
                        zFract="0.09857828"/>
                  <atom elementType="Zn"
                        id="a5"
                        x3="-0.26641"
                        xFract="0.09074802"
                        y3="2.82949"
                        yFract="0.5226872"
                        z3="2.50804"
                        zFract="0.11500792"/>
                  <atom elementType="Zn"
                        id="a6"
                        x3="0.99136"
                        xFract="0.33967086"
                        y3="3.16637"
                        yFract="0.58491851"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a7"
                        x3="3.69902"
                        xFract="0.87553828"
                        y3="3.89158"
                        yFract="0.7188854"
                        z3="0.35829"
                        zFract="0.01642964"/>
                  <atom elementType="Zn"
                        id="a8"
                        x3="1.85828"
                        xFract="0.51234154"
                        y3="3.42081"
                        yFract="0.6319208"
                        z3="6.78235"
                        zFract="0.31100938"/>
                  <atom elementType="Zn"
                        id="a9"
                        x3="4.8604"
                        xFract="0.90185465"
                        y3="0.08751"
                        yFract="0.01616558"
                        z3="6.75621"
                        zFract="0.30981072"/>
                  <atom elementType="Zn"
                        id="a10"
                        x3="2.25399"
                        xFract="0.43673178"
                        y3="0.41464"
                        yFract="0.07659579"
                        z3="7.24932"
                        zFract="0.33242262"/>
                  <atom elementType="Zn"
                        id="a11"
                        x3="3.83095"
                        xFract="0.75832935"
                        y3="1.02918"
                        yFract="0.19011879"
                        z3="4.32107"
                        zFract="0.19814568"/>
                  <atom elementType="Zn"
                        id="a12"
                        x3="1.14889"
                        xFract="0.29570719"
                        y3="1.68932"
                        yFract="0.3120654"
                        z3="4.70209"
                        zFract="0.21561761"/>
                  <atom elementType="Zn"
                        id="a13"
                        x3="2.44125"
                        xFract="0.55487921"
                        y3="2.10428"
                        yFract="0.38872031"
                        z3="2.14975"
                        zFract="0.09857828"/>
                  <atom elementType="Zn"
                        id="a14"
                        x3="0.45853"
                        xFract="0.09074668"
                        y3="0.12281"
                        yFract="0.0226865"
                        z3="2.50804"
                        zFract="0.11500792"/>
                  <atom elementType="Zn"
                        id="a15"
                        x3="1.71631"
                        xFract="0.33967136"
                        y3="0.45969"
                        yFract="0.0849178"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a16"
                        x3="4.62081"
                        xFract="0.9901132"
                        y3="2.76653"
                        yFract="0.5110567"
                        z3="6.22057"
                        zFract="0.28524857"/>
                  <atom elementType="Zn"
                        id="a17"
                        x3="3.12742"
                        xFract="0.76491649"
                        y3="3.78908"
                        yFract="0.69995074"
                        z3="4.29427"
                        zFract="0.19691674"/>
                  <atom elementType="Zn"
                        id="a18"
                        x3="4.42397"
                        xFract="0.87553878"
                        y3="1.1849"
                        yFract="0.2188847"
                        z3="0.35829"
                        zFract="0.01642964"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H2Zn16">
                  <atomArray count="2 16" elementType="H Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1046.544</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Zn.2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;2/rA:18HH2ZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZn/rB:;;s3;s4;s4s5;s4s6;s2s3;;s1s2s9;s9;s5s8s11;s4s5s6s7s11;s5s12s13;s6s13s14;s9s11;s3s4s8s11s13s16;s7s13s15;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
