<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-10-26T06:49:47.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05209214"
                        xFract="0.13464012"
                        y3="0.61911121"
                        yFract="0.13803671"
                        z3="5.37380636"
                        zFract="0.24930296"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34784519"
                        xFract="0.13466201"
                        y3="2.87446699"
                        yFract="0.64088965"
                        z3="5.53124025"
                        zFract="0.2492203"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65194136"
                        xFract="0.63715844"
                        y3="0.62008452"
                        yFract="0.13825372"
                        z3="5.53194944"
                        zFract="0.24925582"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93644586"
                        xFract="0.63608759"
                        y3="2.86569862"
                        yFract="0.63893466"
                        z3="5.65991144"
                        zFract="0.2478323"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.2189444"
                        xFract="0.2837912"
                        y3="1.30733238"
                        yFract="0.29148214"
                        z3="7.5841117"
                        zFract="0.34900158"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.44973084"
                        xFract="0.26936092"
                        y3="3.57972578"
                        yFract="0.79813378"
                        z3="7.77003497"
                        zFract="0.35042119"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80277284"
                        xFract="0.79084187"
                        y3="1.23960877"
                        yFract="0.27638252"
                        z3="7.7719437"
                        zFract="0.35051522"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.14748897"
                        xFract="0.79081891"
                        y3="3.58059975"
                        yFract="0.79832864"
                        z3="7.92919506"
                        zFract="0.35013965"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.45689894"
                        xFract="0.44334448"
                        y3="2.02566224"
                        yFract="0.45164059"
                        z3="8.86976576"
                        zFract="0.40484782"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.00460911"
                        xFract="0.93562316"
                        y3="2.028073"
                        yFract="0.45217809"
                        z3="9.02150864"
                        zFract="0.40464696"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.72898198"
                        xFract="0.44405801"
                        y3="4.23358747"
                        yFract="0.94391844"
                        z3="9.02050195"
                        zFract="0.40459688"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Cu16O3">
                  <atomArray count="16 3" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1064.7342</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Cu.3O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19/rA:19CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO3OO/rB:s1;s1s2;s2s3;s1s2s3;s2s4s5;s3s4s5s6;s4s6s7;;s5s9;s5s9s10;s5s6s7s10s11;s9s10s11;s10s12s13;s11s12s13;s12;s13s14s15;s15s16;s14s16;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">5</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">194.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 3</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="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="4000">-21.4126 -20.3774 -20.3332 -10.5774 -9.3110 -8.7294 -8.0627 -8.0334 -8.0012 -7.1869 -7.1817 -7.1655 -6.7781 -6.7550 -6.7523 -6.6399 -6.6221 -6.6066 -6.5919 -6.5885 -6.5690 -6.5301 -6.2451 -6.2280 -6.2253 -6.1352 -6.1339 -6.1214 -5.8159 -5.8141 -5.7924 -5.5090 -5.4869 -5.4777 -5.4763 -5.2942 -5.2879 -5.1721 -5.1701 -5.1411 -5.0754 -5.0375 -5.0325 -4.9867 -4.9864 -4.8977 -4.8912 -4.8882 -4.8572 -4.8504 -4.8495 -4.7957 -4.7891 -4.7793 -4.7173 -4.7165 -4.6421 -4.5477 -4.5419 -4.4460 -4.4431 -4.4376 -4.3235 -4.3177 -4.2783 -4.2547 -4.2533 -4.0936 -4.0911 -4.0386 -4.0376 -4.0333 -4.0032 -3.8655 -3.8650 -3.8645 -3.7920 -3.7895 -3.7886 -3.7685 -3.7674 -3.7429 -3.7414 -3.7127 -3.6882 -3.6792 -3.6785 -3.5989 -3.5954 -3.5004 -3.4930 -3.4929 -2.6472 -2.5250 -2.5066 -2.4874 -2.1223 -2.0120 -2.0066 -1.2735 -1.1235 -1.1129 -0.6772 -0.5196 -0.5121 -0.4362 1.2455 1.2605 1.7230 2.2747 2.5617 2.5764 2.8272 3.4868 3.6592 3.6819 4.0621 4.6200 5.1411 5.6177 5.6379 5.7272 6.1125 6.1290 6.2739 7.0729 7.9258 8.4220 8.4364 8.4584 8.5935 8.6351 8.6525 9.7590 9.8645 9.8731 10.2831 10.3316 10.3357 10.4849 10.6347 10.6452 11.0502 11.2346 11.4843 11.4858 11.4947 11.5168 11.5721 11.7832 11.8336 11.8810 11.9335 12.1907 12.3277 12.4656 12.5648 12.6448 12.9154 12.9938 -21.3707 -20.4063 -20.3576 -10.4239 -9.1799 -8.6458 -8.0578 -7.9466 -7.9327 -7.1428 -7.1314 -7.0662 -6.8731 -6.7733 -6.7549 -6.6904 -6.6299 -6.6104 -6.5707 -6.5560 -6.5185 -6.4630 -6.2118 -6.1874 -6.1778 -6.1307 -6.0871 -6.0859 -5.8113 -5.7888 -5.7703 -5.5246 -5.5040 -5.4740 -5.4624 -5.3133 -5.2828 -5.2094 -5.1762 -5.1393 -5.1182 -5.0681 -5.0623 -5.0262 -4.9739 -4.9640 -4.9384 -4.9281 -4.8920 -4.8901 -4.8570 -4.8520 -4.8461 -4.8323 -4.7350 -4.7022 -4.6748 -4.6476 -4.6062 -4.5417 -4.4552 -4.4240 -4.3337 -4.3247 -4.2953 -4.2920 -4.2387 -4.1539 -4.1310 -4.0897 -4.0400 -4.0378 -3.9673 -3.9338 -3.9193 -3.8894 -3.8819 -3.8756 -3.8543 -3.8249 -3.8157 -3.7862 -3.7679 -3.7614 -3.7423 -3.7119 -3.6993 -3.6334 -3.6230 -3.5822 -3.5567 -3.5489 -2.9317 -2.6656 -2.5569 -2.4806 -2.3642 -2.1182 -2.0989 -1.9614 -1.3142 -1.1742 -0.4894 0.0042 0.0184 0.3131 1.4463 1.5889 1.9579 2.4105 2.6535 2.7854 3.0394 3.7782 3.9847 4.0230 4.1985 4.7625 5.2745 5.3386 5.4636 5.7084 6.6298 6.7613 6.8070 7.2855 7.8287 7.8801 7.9702 8.0637 8.4828 9.1696 9.2376 9.2818 9.5294 9.6133 9.9464 10.1071 10.1708 10.2279 10.2540 10.4153 10.6941 10.8695 11.0234 11.1260 11.3648 11.4808 11.5673 11.6910 11.7573 11.7660 12.0417 12.2125 12.2995 12.3602 12.5418 12.7646 12.8689 13.1938 -21.2561 -20.5339 -20.3697 -9.9746 -8.8130 -8.4339 -8.0905 -7.7682 -7.6547 -7.3283 -7.0816 -7.0719 -7.0167 -6.8240 -6.7280 -6.6840 -6.5863 -6.5704 -6.4919 -6.4223 -6.3485 -6.3157 -6.1625 -6.0959 -6.0598 -6.0538 -6.0167 -5.9815 -5.7759 -5.7338 -5.7200 -5.6267 -5.5685 -5.4980 -5.4811 -5.4293 -5.3729 -5.3606 -5.2623 -5.2232 -5.2213 -5.1766 -5.1715 -5.1183 -5.0639 -5.0146 -4.9954 -4.9608 -4.9358 -4.9314 -4.8789 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0.012166 -0.120277 0.000835 0.004229 -0.002875 0.001663 -0.002708 0.000464 0.000411 0.004715 -0.003474 -0.005002 -0.000626 -0.004535 0.006375 0.096825 -0.052626 -0.093862 -0.041592 -0.091008 -0.003921 0.006050 -0.009087 0.093832 -0.038563 -0.061582 -0.007270 -0.033263 0.018022 0.012815 -0.038419 0.032502 -0.000028 0.010892 0.218638</matrix>
               </module>
            </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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">0.004 0.001 0.002 0.001 -0.000 -0.000 -0.000 0.000 0.002 0.002 0.002 0.005 -0.015 -0.011 -0.011 -0.011 0.010 0.010 0.010</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="19">0.004 0.004 0.004 0.004 0.002 0.002 0.002 0.002 0.004 0.004 0.004 0.003 -0.002 -0.000 -0.001 -0.001 0.604 0.603 0.586</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="19">0.004 0.006 0.006 0.006 0.005 0.005 0.005 0.009 0.001 0.001 0.001 0.003 0.434 0.259 0.258 0.258 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="19">0.012 0.011 0.011 0.011 0.007 0.007 0.007 0.011 0.008 0.007 0.008 0.011 0.417 0.248 0.246 0.247 0.614 0.612 0.596</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.001</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.828</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">1.261</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">3.090</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="9">1 2 3 4 5 6 7 8 9</array>
                     <array dataType="xsd:string" dictRef="v:freqtype" size="9">f f f f f f f f f</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="9">521.904157 450.983547 449.568233 418.457783 384.557153 379.618659 352.702450 348.748727 315.040451</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="513">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.501727 -0.296892 -0.019160 0.474263 -0.286163 0.026816 0.005426 0.592140 0.039557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.546106 -0.104897 -0.042987 -0.333765 -0.558260 -0.056785 -0.306432 0.409418 0.033406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.091457 0.606270 -0.013200 0.386348 -0.268690 0.046355 -0.590979 -0.203340 -0.098422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.017731 -0.013078 -0.521420 0.051421 0.037919 -0.549214 0.063833 0.036138 -0.645397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.004810 0.025123 0.297604 -0.128504 0.060947 0.576219 0.014937 0.172857 -0.726924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.058880 0.017879 0.796148 0.105519 -0.031967 -0.571989 0.047132 0.019671 -0.142920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.263735 -0.536994 0.046326 -0.122906 -0.462955 0.026163 -0.146538 -0.606890 -0.141522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.538088 -0.077464 -0.029773 0.617320 -0.235200 0.178879 0.439040 -0.201136 -0.044288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.280668 0.487651 -0.016723 -0.296529 -0.508371 -0.019738 0.579711 -0.007530 0.016135</array>
                     <array dataType="xsd:double" dictRef="cc:coords" size="57">2.610426 1.510893 1.273813 3.898715 3.753453 1.432090 5.196690 1.510893 1.432090 6.484979 3.753453 1.590367 3.772784 2.183657 3.489688 5.061073 4.426217 3.647965 6.359048 2.183657 3.647965 7.647337 4.426217 3.806242 1.052092 0.619111 5.373806 2.347845 2.874467 5.531240 3.651941 0.620085 5.531949 4.936446 2.865699 5.659912 2.218944 1.307332 7.584112 3.449731 3.579726 7.770035 4.802773 1.239609 7.771944 6.147489 3.580600 7.929195 3.456899 2.025662 8.869766 6.004609 2.028073 9.021509 4.728982 4.233587 9.020502</array>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-36.98014607</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-36.96350287</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-36.97459834</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.1118</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2153277E-02</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="1.05209"
                        xFract="0.13463984"
                        y3="0.61911"
                        yFract="0.13803644"
                        z3="5.37381"
                        zFract="0.24930314"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34785"
                        xFract="0.13466261"
                        y3="2.87447"
                        yFract="0.64089032"
                        z3="5.53124"
                        zFract="0.24922027"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65194"
                        xFract="0.63715868"
                        y3="0.62008"
                        yFract="0.13825271"
                        z3="5.53195"
                        zFract="0.24925586"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93645"
                        xFract="0.63608824"
                        y3="2.8657"
                        yFract="0.63893497"
                        z3="5.65991"
                        zFract="0.24783222"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21894"
                        xFract="0.28379061"
                        y3="1.30733"
                        yFract="0.29148161"
                        z3="7.58411"
                        zFract="0.34900152"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.44973"
                        xFract="0.26936029"
                        y3="3.57973"
                        yFract="0.79813472"
                        z3="7.77003"
                        zFract="0.35042095"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80277"
                        xFract="0.79084118"
                        y3="1.23961"
                        yFract="0.27638279"
                        z3="7.77194"
                        zFract="0.35051505"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.14749"
                        xFract="0.79081908"
                        y3="3.5806"
                        yFract="0.7983287"
                        z3="7.92919"
                        zFract="0.35013941"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.4569"
                        xFract="0.44334493"
                        y3="2.02566"
                        yFract="0.45164009"
                        z3="8.86977"
                        zFract="0.40484802"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.00461"
                        xFract="0.93562366"
                        y3="2.02807"
                        yFract="0.45217742"
                        z3="9.02151"
                        zFract="0.40464703"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.72898"
                        xFract="0.44405735"
                        y3="4.23359"
                        yFract="0.943919"
                        z3="9.0005"
                        zFract="0.4036538"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="Cu16O3">
                  <atomArray count="16 3" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1064.7342</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Cu.3O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19/rA:19CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO3OO/rB:s1;s1s2;s2s3;s1s2s3;s2s4s5;s3s4s5s6;s4s6s7;;s5s9;s5s9s10;s5s6s7s10s11;s9s10s11;s10s12s13;s11s12s13;s12;s13s14s15;s15s16;s14s16;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
