<?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">2025-04-15T21:28:08.000</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">179.6400</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">-17.7356 -16.6441 -14.9686 -14.4523 -14.4523 -14.4522 -13.5313 -13.0801 -13.0801 -13.0791 -13.0268 -13.0261 -13.0261 -12.6462 -12.6462 -12.6459 -12.5950 -12.5950 -12.5947 -12.3866 -12.3862 -12.3862 -11.9604 -11.9604 -11.9600 -11.8283 -11.6952 -11.6952 -11.6631 -11.5324 -11.5311 -11.5311 -11.4141 -11.4088 -11.4085 -11.4021 -11.4021 -11.4015 -11.3778 -11.3772 -11.3507 -11.3507 -11.3507 -11.2636 -11.2634 -11.2634 -11.1148 -11.1144 -11.1069 -11.1069 -11.1067 -10.8865 -10.8864 -10.8127 -10.6695 -10.6669 -10.6076 -10.6076 -10.6076 -10.5718 -10.5710 -10.5710 -10.4637 -10.4637 -10.4637 -10.4329 -10.4317 -10.3968 -10.3968 -10.3960 -10.2307 -10.2307 -10.2307 -10.1678 -10.1671 -10.1472 -10.1467 -10.1467 -10.0829 -10.0829 -10.0826 -9.8865 -9.8865 -9.8864 -9.7523 -9.7522 -9.7522 -8.5785 -8.3301 -8.3301 -8.3270 -7.4684 -7.4637 -7.4637 -6.8924 -6.8887 -6.8887 -5.6181 -5.6181 -5.6171 -4.1304 -4.0043 -4.0043 -3.9986 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                          units="nonsi2:ev.angstrom-1">-0.004328 -0.002505 0.172089 -0.004328 -0.002505 0.172089 -0.004328 -0.002505 0.172089 -0.004328 -0.002505 0.172089 0.002105 0.001218 -0.152304 0.002105 0.001218 -0.152304 0.002105 0.001218 -0.152304 0.002105 0.001218 -0.152304 0.001870 0.001082 -0.013885 0.001870 0.001082 -0.013885 0.001870 0.001082 -0.013885 0.001870 0.001082 -0.013885 -0.001645 -0.000952 0.031109 -0.001645 -0.000952 0.031109 -0.001645 -0.000952 0.031109 -0.001645 -0.000952 0.031109 0.001999 0.001157 -0.037009 0.001999 0.001157 -0.037009 0.001999 0.001157 -0.037009 0.001999 0.001157 -0.037009 -0.004302 -0.002490 0.171808 -0.004302 -0.002490 0.171808 -0.004302 -0.002490 0.171808 -0.004302 -0.002490 0.171808 0.002149 0.001244 -0.152578 0.002149 0.001244 -0.152578 0.002149 0.001244 -0.152578 0.002149 0.001244 -0.152578 0.001796 0.001040 -0.012535 0.001796 0.001040 -0.012535 0.001796 0.001040 -0.012535 0.001796 0.001040 -0.012535 -0.001445 -0.000836 0.027756 -0.001445 -0.000836 0.027756 -0.001445 -0.000836 0.027756 -0.001445 -0.000836 0.027756 0.001802 0.001043 -0.034451 0.001802 0.001043 -0.034451 0.001802 0.001043 -0.034451 0.001802 0.001043 -0.034451 -0.004283 -0.002479 0.171619 -0.004283 -0.002479 0.171619 -0.004283 -0.002479 0.171619 -0.004283 -0.002479 0.171619 0.002244 0.001299 -0.153860 0.002244 0.001299 -0.153860 0.002244 0.001299 -0.153860 0.002244 0.001299 -0.153860 0.001542 0.000893 -0.008746 0.001542 0.000893 -0.008746 0.001542 0.000893 -0.008746 0.001542 0.000893 -0.008746 -0.000937 -0.000542 0.018179 -0.000937 -0.000542 0.018179 -0.000937 -0.000542 0.018179 -0.000937 -0.000542 0.018179 0.001434 0.000830 -0.027193 0.001434 0.000830 -0.027193 0.001434 0.000830 -0.027193 0.001434 0.000830 -0.027193 -0.004325 -0.002503 0.171635 -0.004325 -0.002503 0.171635 -0.004325 -0.002503 0.171635 -0.004325 -0.002503 0.171635 0.002470 0.001429 -0.156492 0.002470 0.001429 -0.156492 0.002470 0.001429 -0.156492 0.002470 0.001429 -0.156492 0.001094 0.000633 -0.000996 0.001094 0.000633 -0.000996 0.001094 0.000633 -0.000996 0.001094 0.000633 -0.000996 0.000195 0.000113 -0.001841 0.000195 0.000113 -0.001841 0.000195 0.000113 -0.001841 0.000195 0.000113 -0.001841 0.000567 0.000328 -0.012305 0.000567 0.000328 -0.012305 0.000567 0.000328 -0.012305 0.000567 0.000328 -0.012305 -0.004415 -0.002555 0.171664 -0.004415 -0.002555 0.171664 -0.004415 -0.002555 0.171664 -0.004415 -0.002555 0.171664 0.002428 0.001406 -0.156925 0.002428 0.001406 -0.156925 0.002428 0.001406 -0.156925 0.002428 0.001406 -0.156925 0.000822 0.000476 0.001625 0.000822 0.000476 0.001625 0.000822 0.000476 0.001625 0.000822 0.000476 0.001625 0.000973 0.000563 -0.009077 0.000973 0.000563 -0.009077 0.000973 0.000563 -0.009077 0.000973 0.000563 -0.009077 0.000191 0.000111 -0.007287 0.000191 0.000111 -0.007287 0.000191 0.000111 -0.007287 0.000191 0.000111 -0.007287</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>
               <molecule id="calculation.position.2">
                  <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="1.05969"
                           xFract="0.13674997"
                           y3="0.61334"
                           yFract="0.13674996"
                           z3="5.35786"
                           zFract="0.24853881"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34798"
                           xFract="0.13675016"
                           y3="2.8559"
                           yFract="0.63674996"
                           z3="5.51613"
                           zFract="0.24853848"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64595"
                           xFract="0.6367492"
                           y3="0.61334"
                           yFract="0.13674996"
                           z3="5.51613"
                           zFract="0.24853849"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93424"
                           xFract="0.63674939"
                           y3="2.8559"
                           yFract="0.63674996"
                           z3="5.67441"
                           zFract="0.24853863"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21819"
                           xFract="0.28625114"
                           y3="1.28387"
                           yFract="0.28625098"
                           z3="7.63522"
                           zFract="0.35145268"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50648"
                           xFract="0.28625133"
                           y3="3.52643"
                           yFract="0.78625098"
                           z3="7.79349"
                           zFract="0.35145234"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80446"
                           xFract="0.7862523"
                           y3="1.28387"
                           yFract="0.28625098"
                           z3="7.79349"
                           zFract="0.35145233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09275"
                           xFract="0.78625249"
                           y3="3.52643"
                           yFract="0.78625098"
                           z3="7.95177"
                           zFract="0.35145247"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45916"
                           xFract="0.44639404"
                           y3="2.00214"
                           yFract="0.44639608"
                           z3="8.5667"
                           zFract="0.39059115"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.74745"
                           xFract="0.44639423"
                           y3="4.2447"
                           yFract="0.94639608"
                           z3="8.72498"
                           zFract="0.39059129"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.04543"
                           xFract="0.9463952"
                           y3="2.00214"
                           yFract="0.44639608"
                           z3="8.72498"
                           zFract="0.39059128"/>
                     <atom elementType="H"
                           id="a20"
                           x3="7.33372"
                           xFract="0.94639539"
                           y3="4.2447"
                           yFract="0.94639608"
                           z3="8.88326"
                           zFract="0.39059142"/>
                  </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>
               <molecule id="calculation.position.3">
                  <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="1.05974"
                           xFract="0.1367563"
                           y3="0.61337"
                           yFract="0.13675665"
                           z3="5.35745"
                           zFract="0.24851928"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34803"
                           xFract="0.1367565"
                           y3="2.85593"
                           yFract="0.63675665"
                           z3="5.51573"
                           zFract="0.24851942"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64601"
                           xFract="0.63675746"
                           y3="0.61337"
                           yFract="0.13675665"
                           z3="5.51573"
                           zFract="0.24851941"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63675572"
                           y3="2.85593"
                           yFract="0.63675665"
                           z3="5.67401"
                           zFract="0.24851958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21815"
                           xFract="0.28624562"
                           y3="1.28385"
                           yFract="0.28624652"
                           z3="7.63612"
                           zFract="0.35149526"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50644"
                           xFract="0.28624582"
                           y3="3.52641"
                           yFract="0.78624652"
                           z3="7.7944"
                           zFract="0.3514954"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80441"
                           xFract="0.78624485"
                           y3="1.28385"
                           yFract="0.28624652"
                           z3="7.7944"
                           zFract="0.35149541"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0927"
                           xFract="0.78624504"
                           y3="3.52641"
                           yFract="0.78624652"
                           z3="7.95267"
                           zFract="0.35149508"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45922"
                           xFract="0.44640231"
                           y3="2.00217"
                           yFract="0.44640277"
                           z3="8.56563"
                           zFract="0.39054048"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.74751"
                           xFract="0.4464025"
                           y3="4.24473"
                           yFract="0.94640277"
                           z3="8.72391"
                           zFract="0.39054062"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.04549"
                           xFract="0.94640347"
                           y3="2.00217"
                           yFract="0.44640277"
                           z3="8.72391"
                           zFract="0.3905406"/>
                     <atom elementType="H"
                           id="a20"
                           x3="7.33377"
                           xFract="0.94640173"
                           y3="4.24473"
                           yFract="0.94640277"
                           z3="8.88218"
                           zFract="0.3905403"/>
                  </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>
               <molecule id="calculation.position.4">
                  <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="1.05985"
                           xFract="0.13677091"
                           y3="0.61343"
                           yFract="0.13677003"
                           z3="5.35665"
                           zFract="0.24848115"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34814"
                           xFract="0.1367711"
                           y3="2.85599"
                           yFract="0.63677003"
                           z3="5.51493"
                           zFract="0.24848129"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64611"
                           xFract="0.63677013"
                           y3="0.61343"
                           yFract="0.13677003"
                           z3="5.51493"
                           zFract="0.2484813"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9344"
                           xFract="0.63677033"
                           y3="2.85599"
                           yFract="0.63677003"
                           z3="5.6732"
                           zFract="0.24848097"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21805"
                           xFract="0.28623296"
                           y3="1.28379"
                           yFract="0.28623314"
                           z3="7.63792"
                           zFract="0.35158052"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50634"
                           xFract="0.28623315"
                           y3="3.52635"
                           yFract="0.78623314"
                           z3="7.7962"
                           zFract="0.35158066"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80432"
                           xFract="0.78623412"
                           y3="1.28379"
                           yFract="0.28623314"
                           z3="7.7962"
                           zFract="0.35158064"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0926"
                           xFract="0.78623238"
                           y3="3.52635"
                           yFract="0.78623314"
                           z3="7.95447"
                           zFract="0.35158034"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45934"
                           xFract="0.44641773"
                           y3="2.00224"
                           yFract="0.44641838"
                           z3="8.56349"
                           zFract="0.39043912"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.74763"
                           xFract="0.44641793"
                           y3="4.2448"
                           yFract="0.94641838"
                           z3="8.72176"
                           zFract="0.39043878"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0456"
                           xFract="0.94641696"
                           y3="2.00224"
                           yFract="0.44641838"
                           z3="8.72176"
                           zFract="0.3904388"/>
                     <atom elementType="H"
                           id="a20"
                           x3="7.33389"
                           xFract="0.94641715"
                           y3="4.2448"
                           yFract="0.94641838"
                           z3="8.88004"
                           zFract="0.39043894"/>
                  </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>
               <molecule id="calculation.position.5">
                  <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="1.05989"
                           xFract="0.13677642"
                           y3="0.61345"
                           yFract="0.13677449"
                           z3="5.35639"
                           zFract="0.24846874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34817"
                           xFract="0.13677468"
                           y3="2.85601"
                           yFract="0.63677449"
                           z3="5.51467"
                           zFract="0.24846891"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64615"
                           xFract="0.63677565"
                           y3="0.61345"
                           yFract="0.13677449"
                           z3="5.51467"
                           zFract="0.24846889"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93444"
                           xFract="0.63677584"
                           y3="2.85601"
                           yFract="0.63677449"
                           z3="5.67294"
                           zFract="0.24846856"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21802"
                           xFract="0.28622938"
                           y3="1.28377"
                           yFract="0.28622869"
                           z3="7.6385"
                           zFract="0.35160799"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50631"
                           xFract="0.28622957"
                           y3="3.52633"
                           yFract="0.78622869"
                           z3="7.79678"
                           zFract="0.35160812"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80428"
                           xFract="0.7862286"
                           y3="1.28377"
                           yFract="0.28622869"
                           z3="7.79678"
                           zFract="0.35160814"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09257"
                           xFract="0.7862288"
                           y3="3.52633"
                           yFract="0.78622869"
                           z3="7.95505"
                           zFract="0.35160781"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45937"
                           xFract="0.44642131"
                           y3="2.00226"
                           yFract="0.44642284"
                           z3="8.5628"
                           zFract="0.39040646"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.74766"
                           xFract="0.44642151"
                           y3="4.24482"
                           yFract="0.94642284"
                           z3="8.72107"
                           zFract="0.39040613"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.04564"
                           xFract="0.94642247"
                           y3="2.00226"
                           yFract="0.44642284"
                           z3="8.72107"
                           zFract="0.39040612"/>
                     <atom elementType="H"
                           id="a20"
                           x3="7.33393"
                           xFract="0.94642267"
                           y3="4.24482"
                           yFract="0.94642284"
                           z3="8.87935"
                           zFract="0.39040626"/>
                  </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">-32.99550577</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-32.93310870</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-32.97470675</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-8.4680</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6255039E-04</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="1.05989"
                        xFract="0.13677642"
                        y3="0.61345"
                        yFract="0.13677449"
                        z3="5.35639"
                        zFract="0.24846874"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34817"
                        xFract="0.13677468"
                        y3="2.85601"
                        yFract="0.63677449"
                        z3="5.51467"
                        zFract="0.24846891"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64615"
                        xFract="0.63677565"
                        y3="0.61345"
                        yFract="0.13677449"
                        z3="5.51467"
                        zFract="0.24846889"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93444"
                        xFract="0.63677584"
                        y3="2.85601"
                        yFract="0.63677449"
                        z3="5.67294"
                        zFract="0.24846856"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21802"
                        xFract="0.28622938"
                        y3="1.28377"
                        yFract="0.28622869"
                        z3="7.6385"
                        zFract="0.35160799"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50631"
                        xFract="0.28622957"
                        y3="3.52633"
                        yFract="0.78622869"
                        z3="7.79678"
                        zFract="0.35160812"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80428"
                        xFract="0.7862286"
                        y3="1.28377"
                        yFract="0.28622869"
                        z3="7.79678"
                        zFract="0.35160814"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09257"
                        xFract="0.7862288"
                        y3="3.52633"
                        yFract="0.78622869"
                        z3="7.95505"
                        zFract="0.35160781"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.45937"
                        xFract="0.44642131"
                        y3="2.00226"
                        yFract="0.44642284"
                        z3="8.5628"
                        zFract="0.39040646"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.74766"
                        xFract="0.44642151"
                        y3="4.24482"
                        yFract="0.94642284"
                        z3="8.72107"
                        zFract="0.39040613"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.04564"
                        xFract="0.94642247"
                        y3="2.00226"
                        yFract="0.44642284"
                        z3="8.72107"
                        zFract="0.39040612"/>
                  <atom elementType="H"
                        id="a20"
                        x3="7.33393"
                        xFract="0.94642267"
                        y3="4.24482"
                        yFract="0.94642284"
                        z3="8.87935"
                        zFract="0.39040626"/>
               </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>
