<?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 Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-07-31T12:18:00.000</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="-0.82082313" xFract="0.13690699" y3="-0.30702214" yFract="0.13690699" z3="11.0311358" zFract="0.24918081"/>
                  <atom elementType="Cu" id="a10" x3="-0.82082313" xFract="0.13690699" y3="-0.30702214" yFract="0.63690699" z3="21.6356818" zFract="0.24918081"/>
                  <atom elementType="Cu" id="a11" x3="-1.46496763" xFract="0.63690699" y3="-1.42830214" yFract="0.13690699" z3="21.5565433" zFract="0.24918081"/>
                  <atom elementType="Cu" id="a12" x3="-1.46496763" xFract="0.63690699" y3="-1.42830214" yFract="0.63690699" z3="32.1610893" zFract="0.24918081"/>
                  <atom elementType="Cu" id="a13" x3="-1.28069346" xFract="0.28615198" y3="-0.64171298" yFract="0.28615198" z3="19.51633418" zFract="0.35265039"/>
                  <atom elementType="Cu" id="a14" x3="-1.28069346" xFract="0.28615198" y3="-0.64171298" yFract="0.78615198" z3="30.12088018" zFract="0.35265039"/>
                  <atom elementType="Cu" id="a15" x3="-1.92483796" xFract="0.78615198" y3="-1.76299298" yFract="0.28615198" z3="30.04174168" zFract="0.35265039"/>
                  <atom elementType="Cu" id="a16" x3="-1.92483796" xFract="0.78615198" y3="-1.76299298" yFract="0.78615198" z3="40.64628768" zFract="0.35265039"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" 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="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <formula concise="Cu16">
                  <atomArray count="16" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
            <formula convention="iupac:inchi" inline="">
<scalar dataType="xsd:integer" id="auxInfo"/>
</formula>
</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">176.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string" delimiter="|" dictRef="v:pseudopotential" size="3">PAW_PBE|Cu|05Jan2001</array>
                  <array dictRef="cc:atomType" size="1">Cu</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">63.546</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">11.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">16</array>
               </module>
               <module cmlx:templateRef="kpoints" dictRef="cc:userDefinedModule" id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="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="2240">-10.1060 -8.8354 -7.2354 -6.4664 -6.2199 -6.2199 -6.2189 -6.1049 -6.1040 -6.1040 -5.7361 -5.7361 -5.7353 -5.6570 -5.6570 -5.6568 -5.6098 -5.6088 -5.6088 -5.2665 -5.2658 -5.2658 -4.7352 -4.7352 -4.7326 -4.5790 -4.5777 -4.5777 -4.5654 -4.5457 -4.5111 -4.5107 -4.4678 -4.4669 -4.4376 -4.4376 -4.4368 -4.2724 -4.2718 -4.2530 -4.2259 -4.2240 -4.2239 -4.2238 -4.2237 -3.9860 -3.9853 -3.9853 -3.9366 -3.9366 -3.9350 -3.7658 -3.7632 -3.6407 -3.6375 -3.5256 -3.5256 -3.5252 -3.4510 -3.4496 -3.4496 -3.3797 -3.3787 -3.2905 -3.2904 -3.2903 -3.2631 -3.2631 -3.2621 -3.2401 -3.2398 -3.2392 -3.2386 -3.2386 -3.1685 -3.1685 -3.1681 -3.0325 -3.0325 -3.0325 -3.0201 -3.0201 -3.0201 -2.7052 -1.6577 -1.6577 -1.6556 -1.6219 -0.7615 -0.7549 -0.7549 -0.1983 -0.1983 -0.1946 0.0941 0.0967 0.0967 2.2181 2.4715 2.5647 2.5648 2.5698 3.3786 3.3800 3.3800 4.0153 4.3793 4.3793 4.3844 4.4499 5.6211 5.6249 5.6249 6.4786 6.9994 7.1654 7.1736 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                     <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="1.05795" xFract="0.13652575" y3="0.61233" yFract="0.13652478" z3="5.35862" zFract="0.24858135"/>
                     <atom elementType="Cu" id="a10" x3="2.34623" xFract="0.13652401" y3="2.85489" yFract="0.63652478" z3="5.5169" zFract="0.24858152"/>
                     <atom elementType="Cu" id="a11" x3="3.64421" xFract="0.63652498" y3="0.61233" yFract="0.13652478" z3="5.5169" zFract="0.2485815"/>
                     <atom elementType="Cu" id="a12" x3="4.9325" xFract="0.63652517" y3="2.85489" yFract="0.63652478" z3="5.67518" zFract="0.24858164"/>
                     <atom elementType="Cu" id="a13" x3="2.22556" xFract="0.28720285" y3="1.28813" yFract="0.28720079" z3="7.54829" zFract="0.34732558"/>
                     <atom elementType="Cu" id="a14" x3="3.51384" xFract="0.28720111" y3="3.53069" yFract="0.78720079" z3="7.70657" zFract="0.34732575"/>
                     <atom elementType="Cu" id="a15" x3="4.81182" xFract="0.78720207" y3="1.28813" yFract="0.28720079" z3="7.70657" zFract="0.34732574"/>
                     <atom elementType="Cu" id="a16" x3="6.10011" xFract="0.78720227" y3="3.53069" yFract="0.78720079" z3="7.86485" zFract="0.34732587"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               <formula convention="iupac:inchi" inline="">
<scalar dataType="xsd:integer" id="auxInfo"/>
</formula>
</molecule>
               <molecule id="calculation.position.13">
                  <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="1.05886" xFract="0.13664282" y3="0.61286" yFract="0.13664294" z3="5.35682" zFract="0.24849297"/>
                     <atom elementType="Cu" id="a10" x3="2.34715" xFract="0.13664301" y3="2.85542" yFract="0.63664294" z3="5.51509" zFract="0.24849264"/>
                     <atom elementType="Cu" id="a11" x3="3.64512" xFract="0.63664204" y3="0.61286" yFract="0.13664294" z3="5.51509" zFract="0.24849265"/>
                     <atom elementType="Cu" id="a12" x3="4.93341" xFract="0.63664224" y3="2.85542" yFract="0.63664294" z3="5.67337" zFract="0.24849279"/>
                     <atom elementType="Cu" id="a13" x3="2.22504" xFract="0.28713452" y3="1.28784" yFract="0.28713613" z3="7.54981" zFract="0.34739923"/>
                     <atom elementType="Cu" id="a14" x3="3.51333" xFract="0.28713472" y3="3.5304" yFract="0.78713613" z3="7.70808" zFract="0.3473989"/>
                     <atom elementType="Cu" id="a15" x3="4.8113" xFract="0.78713375" y3="1.28784" yFract="0.28713613" z3="7.70808" zFract="0.34739892"/>
                     <atom elementType="Cu" id="a16" x3="6.09959" xFract="0.78713394" y3="3.5304" yFract="0.78713613" z3="7.86636" zFract="0.34739905"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               <formula convention="iupac:inchi" inline="">
<scalar dataType="xsd:integer" id="auxInfo"/>
</formula>
</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="16">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="16">-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="16">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="16">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">-21.56670572</array>
                     <array dataType="xsd:double" dictRef="v:noEntropyEnergy" size="1" units="nonsi:electronvolt">-21.55891287</array>
                     <array dataType="xsd:double" dictRef="cc:e0" size="1" units="nonsi:electronvolt">-21.56410810</array>
                     <array dataType="xsd:double" dictRef="v:efermi" size="1" units="nonsi:electronvolt">-1.6517</array>
                     <array dataType="xsd:double" dictRef="cc:deltaEnergy" size="1" units="nonsi:electronvolt">0.3207874E-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="1.05886" xFract="0.13664282" y3="0.61286" yFract="0.13664294" z3="5.35682" zFract="0.24849297"/>
                  <atom elementType="Cu" id="a10" x3="2.34715" xFract="0.13664301" y3="2.85542" yFract="0.63664294" z3="5.51509" zFract="0.24849264"/>
                  <atom elementType="Cu" id="a11" x3="3.64512" xFract="0.63664204" y3="0.61286" yFract="0.13664294" z3="5.51509" zFract="0.24849265"/>
                  <atom elementType="Cu" id="a12" x3="4.93341" xFract="0.63664224" y3="2.85542" yFract="0.63664294" z3="5.67337" zFract="0.24849279"/>
                  <atom elementType="Cu" id="a13" x3="2.22504" xFract="0.28713452" y3="1.28784" yFract="0.28713613" z3="7.54981" zFract="0.34739923"/>
                  <atom elementType="Cu" id="a14" x3="3.51333" xFract="0.28713472" y3="3.5304" yFract="0.78713613" z3="7.70808" zFract="0.3473989"/>
                  <atom elementType="Cu" id="a15" x3="4.8113" xFract="0.78713375" y3="1.28784" yFract="0.28713613" z3="7.70808" zFract="0.34739892"/>
                  <atom elementType="Cu" id="a16" x3="6.09959" xFract="0.78713394" y3="3.5304" yFract="0.78713613" z3="7.86636" zFract="0.34739905"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" 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 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="Cu16">
                  <atomArray count="16" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
            <formula convention="iupac:inchi" inline="">
<scalar dataType="xsd:integer" id="auxInfo"/>
</formula>
</molecule>
         </module>
      </module>
   </module>
</module>
