<?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">6.2.0</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Jan21 (build Sep 03 2021 22:41:43) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-07-10T08:11:31.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <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="2.61042197"
                        xFract="0.3368675"
                        y3="1.51089116"
                        yFract="0.3368675"
                        z3="1.27381295"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="4.94309861"
                        xFract="0.63809205"
                        y3="2.85923117"
                        yFract="0.63749268"
                        z3="5.69318417"
                        zFract="0.2493927"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="7.64734087"
                        xFract="0.9868675"
                        y3="4.42621916"
                        yFract="0.9868675"
                        z3="3.80624235"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497497"
                        xFract="0.8368675"
                        y3="3.75345116"
                        yFract="0.8368675"
                        z3="1.59036695"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="4.82155064"
                        xFract="0.78847608"
                        y3="1.29359728"
                        yFract="0.28841977"
                        z3="7.72883623"
                        zFract="0.34833837"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.65744992"
                        xFract="0.63822702"
                        y3="0.62005196"
                        yFract="0.13824646"
                        z3="5.45826949"
                        zFract="0.245766"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905187"
                        xFract="0.9868675"
                        y3="2.18365916"
                        yFract="0.4868675"
                        z3="3.64796535"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="6.10693438"
                        xFract="0.78844926"
                        y3="3.53134152"
                        yFract="0.78734605"
                        z3="7.88624777"
                        zFract="0.34831399"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="5.19668597"
                        xFract="0.8368675"
                        y3="1.51089116"
                        yFract="0.3368675"
                        z3="1.43208995"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35359992"
                        xFract="0.13747342"
                        y3="2.85917057"
                        yFract="0.63747917"
                        z3="5.53492551"
                        zFract="0.249403"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.06107687"
                        xFract="0.4868675"
                        y3="4.42621916"
                        yFract="0.9868675"
                        z3="3.64796535"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.89871097"
                        xFract="0.3368675"
                        y3="3.75345116"
                        yFract="0.8368675"
                        z3="1.43208995"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22952289"
                        xFract="0.28736604"
                        y3="1.29355893"
                        yFract="0.28841122"
                        z3="7.56970375"
                        zFract="0.34831473"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.06694485"
                        xFract="0.13747841"
                        y3="0.61940987"
                        yFract="0.1381033"
                        z3="5.37670387"
                        zFract="0.24939622"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="3.77278787"
                        xFract="0.4868675"
                        y3="2.18365916"
                        yFract="0.4868675"
                        z3="3.48968835"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="3.51007171"
                        xFract="0.28670539"
                        y3="3.52859384"
                        yFract="0.78673343"
                        z3="7.88482851"
                        zFract="0.35574494"/>
                  <atom elementType="H"
                        id="a17"
                        x3="7.31812182"
                        xFract="0.94123402"
                        y3="4.26402063"
                        yFract="0.9507038"
                        z3="8.89660778"
                        zFract="0.3912335"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.46821552"
                        xFract="0.45072959"
                        y3="1.97886607"
                        yFract="0.44120694"
                        z3="8.58026292"
                        zFract="0.39124338"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.78033928"
                        xFract="0.45065899"
                        y3="4.26355157"
                        yFract="0.95059922"
                        z3="8.74222796"
                        zFract="0.39127814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H3Cu16">
                  <atomArray count="3 16" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <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="2.61042197"
                        xFract="0.3368675"
                        y3="1.51089116"
                        yFract="0.3368675"
                        z3="1.27381295"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="4.94309859"
                        xFract="0.63809205"
                        y3="2.85923116"
                        yFract="0.63749268"
                        z3="5.6931841"
                        zFract="0.2493927"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="7.64734087"
                        xFract="0.9868675"
                        y3="4.42621916"
                        yFract="0.9868675"
                        z3="3.80624235"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497497"
                        xFract="0.8368675"
                        y3="3.75345116"
                        yFract="0.8368675"
                        z3="1.59036695"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="4.82155061"
                        xFract="0.78847608"
                        y3="1.29359728"
                        yFract="0.28841977"
                        z3="7.72883618"
                        zFract="0.34833837"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.65744991"
                        xFract="0.63822702"
                        y3="0.62005196"
                        yFract="0.13824646"
                        z3="5.45826953"
                        zFract="0.245766"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905187"
                        xFract="0.9868675"
                        y3="2.18365916"
                        yFract="0.4868675"
                        z3="3.64796535"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="6.10693438"
                        xFract="0.78844926"
                        y3="3.53134152"
                        yFract="0.78734605"
                        z3="7.88624783"
                        zFract="0.34831399"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="5.19668597"
                        xFract="0.8368675"
                        y3="1.51089116"
                        yFract="0.3368675"
                        z3="1.43208995"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3535999"
                        xFract="0.13747342"
                        y3="2.85917057"
                        yFract="0.63747917"
                        z3="5.53492547"
                        zFract="0.249403"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.06107687"
                        xFract="0.4868675"
                        y3="4.42621916"
                        yFract="0.9868675"
                        z3="3.64796535"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.89871097"
                        xFract="0.3368675"
                        y3="3.75345116"
                        yFract="0.8368675"
                        z3="1.43208995"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22952286"
                        xFract="0.28736604"
                        y3="1.29355891"
                        yFract="0.28841122"
                        z3="7.56970372"
                        zFract="0.34831473"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.06694487"
                        xFract="0.13747841"
                        y3="0.61940987"
                        yFract="0.1381033"
                        z3="5.3767038"
                        zFract="0.24939622"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="3.77278787"
                        xFract="0.4868675"
                        y3="2.18365916"
                        yFract="0.4868675"
                        z3="3.48968835"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="3.51007171"
                        xFract="0.28670539"
                        y3="3.52859386"
                        yFract="0.78673343"
                        z3="7.88482858"
                        zFract="0.35574494"/>
                  <atom elementType="H"
                        id="a17"
                        x3="7.31812181"
                        xFract="0.94123402"
                        y3="4.26402062"
                        yFract="0.9507038"
                        z3="8.89660778"
                        zFract="0.3912335"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.46821551"
                        xFract="0.45072959"
                        y3="1.97886608"
                        yFract="0.44120694"
                        z3="8.580263"
                        zFract="0.39124338"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.78033931"
                        xFract="0.45065899"
                        y3="4.26355159"
                        yFract="0.95059922"
                        z3="8.7422279"
                        zFract="0.39127814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H3Cu16">
                  <atomArray count="3 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: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">179.0000</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">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</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 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 3</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-32.46660785</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-32.43442542</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-32.45588037</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.6605</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="2.61042"
                        xFract="0.33686725"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.27381"
                        zFract="0.05000387"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="4.9431"
                        xFract="0.63809245"
                        y3="2.85923"
                        yFract="0.63749242"
                        z3="5.69318"
                        zFract="0.2493925"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="7.64734"
                        xFract="0.98686724"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497"
                        xFract="0.83686667"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.59037"
                        zFract="0.05000416"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="4.82155"
                        xFract="0.78847565"
                        y3="1.2936"
                        yFract="0.28842038"
                        z3="7.72884"
                        zFract="0.34833855"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.65745"
                        xFract="0.63822725"
                        y3="0.62005"
                        yFract="0.13824602"
                        z3="5.45827"
                        zFract="0.24576603"/>
                  <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="6.10693"
                        xFract="0.78844858"
                        y3="3.53134"
                        yFract="0.78734571"
                        z3="7.88625"
                        zFract="0.34831411"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="5.19669"
                        xFract="0.83686841"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3536"
                        xFract="0.1374735"
                        y3="2.85917"
                        yFract="0.63747904"
                        z3="5.53493"
                        zFract="0.24940321"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.06108"
                        xFract="0.48686801"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.64797"
                        zFract="0.15000421"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.89871"
                        xFract="0.33686744"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22952"
                        xFract="0.28736536"
                        y3="1.29356"
                        yFract="0.28841146"
                        z3="7.5697"
                        zFract="0.34831456"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.06694"
                        xFract="0.13747746"
                        y3="0.61941"
                        yFract="0.13810333"
                        z3="5.3767"
                        zFract="0.24939605"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="3.77279"
                        xFract="0.48686782"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.48969"
                        zFract="0.15000407"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="3.51007"
                        xFract="0.28670549"
                        y3="3.52859"
                        yFract="0.78673257"
                        z3="7.88483"
                        zFract="0.35574502"/>
                  <atom elementType="H"
                        id="a17"
                        x3="7.31812"
                        xFract="0.94123374"
                        y3="4.26402"
                        yFract="0.95070366"
                        z3="8.89661"
                        zFract="0.39123361"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.46822"
                        xFract="0.45073002"
                        y3="1.97887"
                        yFract="0.44120782"
                        z3="8.58026"
                        zFract="0.39124322"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.78034"
                        xFract="0.4506593"
                        y3="4.26355"
                        yFract="0.95059887"
                        z3="8.74223"
                        zFract="0.39127824"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H3Cu16">
                  <atomArray count="3 16" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
