<?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">
         <dummy/>
         <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">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-15T21:35:37.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">21.209091825567306</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.20909176843556</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">7.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="-0.56330688"
                        xFract="0.336868"
                        y3="-0.7554467"
                        yFract="0.336868"
                        z3="15.2886353"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="-0.56330688"
                        xFract="0.336868"
                        y3="-0.7554467"
                        yFract="0.836868"
                        z3="25.8931813"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="-1.20745138"
                        xFract="0.836868"
                        y3="-1.8767267"
                        yFract="0.336868"
                        z3="25.8140428"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="-1.20745138"
                        xFract="0.836868"
                        y3="-1.8767267"
                        yFract="0.836868"
                        z3="36.4185888"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="-1.01517535"
                        xFract="0.486867"
                        y3="-1.09182846"
                        yFract="0.486867"
                        z3="23.73266059"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="-1.01517535"
                        xFract="0.486867"
                        y3="-1.09182846"
                        yFract="0.986867"
                        z3="34.33720659"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="-1.65931985"
                        xFract="0.986867"
                        y3="-2.21310846"
                        yFract="0.486867"
                        z3="34.25806809"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="-1.65931985"
                        xFract="0.986867"
                        y3="-2.21310846"
                        yFract="0.986867"
                        z3="44.86261409"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="-0.81897316"
                        xFract="0.13674734"
                        y3="-0.30666411"
                        yFract="0.13674734"
                        z3="11.01100532"
                        zFract="0.24854503"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="-0.81897316"
                        xFract="0.13674734"
                        y3="-0.30666411"
                        yFract="0.63674734"
                        z3="21.61555132"
                        zFract="0.24854503"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-1.46311766"
                        xFract="0.63674734"
                        y3="-1.42794411"
                        yFract="0.13674734"
                        z3="21.53641282"
                        zFract="0.24854503"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-1.46311766"
                        xFract="0.63674734"
                        y3="-1.42794411"
                        yFract="0.63674734"
                        z3="32.14095882"
                        zFract="0.24854503"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="-1.27768977"
                        xFract="0.28625366"
                        y3="-0.64194101"
                        yFract="0.28625366"
                        z3="19.49511653"
                        zFract="0.35143834"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-1.27768977"
                        xFract="0.28625366"
                        y3="-0.64194101"
                        yFract="0.78625366"
                        z3="30.09966253"
                        zFract="0.35143834"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-1.92183427"
                        xFract="0.78625366"
                        y3="-1.76322101"
                        yFract="0.28625366"
                        z3="30.02052403"
                        zFract="0.35143834"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-1.92183427"
                        xFract="0.78625366"
                        y3="-1.76322101"
                        yFract="0.78625366"
                        z3="40.62507003"
                        zFract="0.35143834"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.58529854"
                        xFract="0.44639267"
                        y3="-1.00106235"
                        yFract="0.44639267"
                        z3="27.08713241"
                        zFract="0.39060814"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.58529854"
                        xFract="0.44639267"
                        y3="-1.00106235"
                        yFract="0.94639267"
                        z3="37.69167841"
                        zFract="0.39060814"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.22944304"
                        xFract="0.94639267"
                        y3="-2.12234235"
                        yFract="0.44639267"
                        z3="37.61253991"
                        zFract="0.39060814"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.22944304"
                        xFract="0.94639267"
                        y3="-2.12234235"
                        yFract="0.94639267"
                        z3="48.21708591"
                        zFract="0.39060814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <formula concise="H4Cu16">
                  <atomArray count="4 16" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <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">180.0000</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:libxc">
                  <scalar dataType="xsd:string">F</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 Cu 05Jan2001|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Cu H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 4</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1920">-17.0367 -15.9091 -14.2406 -13.7354 -13.7354 -13.7354 -12.7964 -12.3374 -12.3374 -12.3364 -12.2871 -12.2863 -12.2863 -11.9098 -11.9098 -11.9096 -11.8554 -11.8554 -11.8551 -11.6440 -11.6435 -11.6435 -11.2287 -11.2287 -11.2282 -11.1518 -10.9535 -10.9535 -10.9337 -10.7917 -10.7904 -10.7904 -10.6773 -10.6674 -10.6670 -10.6653 -10.6653 -10.6647 -10.6375 -10.6369 -10.6194 -10.6194 -10.6191 -10.5354 -10.5351 -10.5351 -10.3684 -10.3684 -10.3682 -10.3658 -10.3655 -10.1512 -10.1511 -10.1437 -9.9263 -9.9236 -9.8666 -9.8666 -9.8666 -9.8452 -9.8443 -9.8443 -9.7202 -9.7202 -9.7202 -9.6914 -9.6902 -9.6655 -9.6655 -9.6645 -9.4901 -9.4901 -9.4901 -9.4271 -9.4264 -9.4067 -9.4062 -9.4062 -9.3418 -9.3418 -9.3415 -9.1398 -9.1398 -9.1397 -9.0244 -9.0242 -9.0242 -8.1333 -7.5948 -7.5948 -7.5914 -6.7338 -6.7291 -6.7291 -6.1620 -6.1579 -6.1579 -4.9471 -4.9471 -4.9468 -4.0205 -3.6476 -3.3218 -3.3218 -3.3163 -2.2194 -2.1257 -2.0880 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                          units="nonsi2:ev.angstrom-1">-0.000781 -0.000452 0.117549 -0.000781 -0.000452 0.117549 -0.000781 -0.000452 0.117549 -0.000781 -0.000452 0.117549 -0.000101 -0.000058 -0.118329 -0.000101 -0.000058 -0.118329 -0.000101 -0.000058 -0.118329 -0.000101 -0.000058 -0.118329 0.000914 0.000529 0.000953 0.000914 0.000529 0.000953 0.000914 0.000529 0.000953 0.000914 0.000529 0.000953 0.000201 0.000116 -0.000066 0.000201 0.000116 -0.000066 0.000201 0.000116 -0.000066 0.000201 0.000116 -0.000066 -0.000233 -0.000135 -0.000108 -0.000233 -0.000135 -0.000108 -0.000233 -0.000135 -0.000108 -0.000233 -0.000135 -0.000108</matrix>
               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05967"
                           xFract="0.13674721"
                           y3="0.61333"
                           yFract="0.13674773"
                           z3="5.35799"
                           zFract="0.24854501"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34796"
                           xFract="0.13674741"
                           y3="2.85589"
                           yFract="0.63674773"
                           z3="5.51627"
                           zFract="0.24854515"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64593"
                           xFract="0.63674644"
                           y3="0.61333"
                           yFract="0.13674773"
                           z3="5.51627"
                           zFract="0.24854517"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93422"
                           xFract="0.63674663"
                           y3="2.85589"
                           yFract="0.63674773"
                           z3="5.67454"
                           zFract="0.24854483"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21821"
                           xFract="0.28625389"
                           y3="1.28388"
                           yFract="0.28625321"
                           z3="7.63492"
                           zFract="0.35143846"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5065"
                           xFract="0.28625409"
                           y3="3.52644"
                           yFract="0.78625321"
                           z3="7.79319"
                           zFract="0.35143812"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80447"
                           xFract="0.78625312"
                           y3="1.28388"
                           yFract="0.28625321"
                           z3="7.79319"
                           zFract="0.35143814"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09276"
                           xFract="0.78625331"
                           y3="3.52644"
                           yFract="0.78625321"
                           z3="7.95147"
                           zFract="0.35143828"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45914"
                           xFract="0.4463924"
                           y3="2.00212"
                           yFract="0.44639162"
                           z3="8.56706"
                           zFract="0.39060822"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.74743"
                           xFract="0.44639259"
                           y3="4.24468"
                           yFract="0.94639162"
                           z3="8.72534"
                           zFract="0.39060836"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.04541"
                           xFract="0.94639356"
                           y3="2.00212"
                           yFract="0.44639162"
                           z3="8.72534"
                           zFract="0.39060834"/>
                     <atom elementType="H"
                           id="a20"
                           x3="7.3337"
                           xFract="0.94639375"
                           y3="4.24468"
                           yFract="0.94639162"
                           z3="8.88361"
                           zFract="0.39060801"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <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">-35.95368129</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-35.88019235</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-35.92918498</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.7384</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.33686918"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.33686744"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.83686841"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.8368686"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.48686589"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.48686608"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.98686705"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.98686724"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05967"
                        xFract="0.13674721"
                        y3="0.61333"
                        yFract="0.13674773"
                        z3="5.35799"
                        zFract="0.24854501"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34796"
                        xFract="0.13674741"
                        y3="2.85589"
                        yFract="0.63674773"
                        z3="5.51627"
                        zFract="0.24854515"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64593"
                        xFract="0.63674644"
                        y3="0.61333"
                        yFract="0.13674773"
                        z3="5.51627"
                        zFract="0.24854517"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93422"
                        xFract="0.63674663"
                        y3="2.85589"
                        yFract="0.63674773"
                        z3="5.67454"
                        zFract="0.24854483"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21821"
                        xFract="0.28625389"
                        y3="1.28388"
                        yFract="0.28625321"
                        z3="7.63492"
                        zFract="0.35143846"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.5065"
                        xFract="0.28625409"
                        y3="3.52644"
                        yFract="0.78625321"
                        z3="7.79319"
                        zFract="0.35143812"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80447"
                        xFract="0.78625312"
                        y3="1.28388"
                        yFract="0.28625321"
                        z3="7.79319"
                        zFract="0.35143814"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09276"
                        xFract="0.78625331"
                        y3="3.52644"
                        yFract="0.78625321"
                        z3="7.95147"
                        zFract="0.35143828"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.45914"
                        xFract="0.4463924"
                        y3="2.00212"
                        yFract="0.44639162"
                        z3="8.56706"
                        zFract="0.39060822"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.74743"
                        xFract="0.44639259"
                        y3="4.24468"
                        yFract="0.94639162"
                        z3="8.72534"
                        zFract="0.39060836"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.04541"
                        xFract="0.94639356"
                        y3="2.00212"
                        yFract="0.44639162"
                        z3="8.72534"
                        zFract="0.39060834"/>
                  <atom elementType="H"
                        id="a20"
                        x3="7.3337"
                        xFract="0.94639375"
                        y3="4.24468"
                        yFract="0.94639162"
                        z3="8.88361"
                        zFract="0.39060801"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H4Cu16">
                  <atomArray count="4 16" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
